57
cc01
N         -1.79670        1.21270        2.21880
C         -0.47980        1.55740        2.47910
N         -0.01970        0.39360        3.07210
C         -0.98970       -0.61230        3.17770
C         -2.12550       -0.09260        2.62420
C          1.37480        0.26470        3.48530
C         -2.70750        2.08860        1.52310
C         -2.51190        2.32740        0.14490
C         -3.42280        3.17620       -0.51280
C         -4.49690        3.78410        0.15770
C         -4.64430        3.53860        1.53610
C         -3.76180        2.70160        2.23960
C         -1.36520        1.69220       -0.61020
C         -5.46250        4.69460       -0.57480
C         -3.91260        2.49910        3.73260
N          2.12940       -0.70600        2.69670
C          2.68170       -0.36740        1.47220
N          3.18080       -1.59310        1.06640
C          2.94360       -2.63310        1.98260
C          2.26570       -2.06410        3.02310
C          3.84750       -1.76870       -0.20060
C          3.07410       -1.76840       -1.38150
C          3.74110       -1.94260       -2.60850
C          5.13440       -2.11010       -2.68300
C          5.87150       -2.08880       -1.48380
C          5.25290       -1.91350       -0.23360
C          1.57540       -1.57170       -1.33370
C          5.83080       -2.29470       -4.01650
C          6.07740       -1.83460        1.03390
H         -0.79100       -1.59850        3.59400
H         -3.11360       -0.52390        2.47520
H          1.42880       -0.03090        4.54860
H          1.82240        1.25660        3.33690
H         -3.28380        3.36600       -1.58510
H         -5.46410        4.02050        2.08510
H         -1.30400        2.09400       -1.63580
H         -0.40670        1.87560       -0.09390
H         -1.48900        0.59480       -0.68230
H         -5.20260        4.78130       -1.64380
H         -5.46150        5.71390       -0.14510
H         -6.50150        4.32000       -0.51030
H         -2.95690        2.68920        4.25290
H         -4.67570        3.18080        4.14430
H         -4.21200        1.46570        3.98810
H          3.26650       -3.65810        1.80980
H          1.89710       -2.49670        3.95260
H          3.14980       -1.94310       -3.53340
H          6.96400       -2.19290       -1.52090
H          1.07350       -2.40110       -0.80090
H          1.15520       -1.51550       -2.35200
H          1.32590       -0.64390       -0.78890
H          5.11630       -2.23920       -4.85570
H          6.60220       -1.51910       -4.17960
H          6.34190       -3.27410       -4.07480
H          5.81580       -0.93280        1.61620
H          7.15400       -1.79550        0.79690
H          5.91050       -2.70340        1.69740
72
cc02
C         -3.12350        2.45880        3.86700
C         -2.42530        3.26760        2.98480
C         -1.42850        2.72000        2.12280
C         -0.69220        3.54300        1.22410
C          0.30130        3.00090        0.43250
C          0.59360        1.60930        0.49170
C         -0.13600        0.74070        1.31150
C         -1.15410        1.30200        2.16480
C         -2.85780        1.06340        3.90810
C         -1.90820        0.49790        3.07150
C          0.13600       -0.74070        1.31150
C          1.15410       -1.30200        2.16480
C          1.90820       -0.49790        3.07150
C          2.85780       -1.06340        3.90810
C          3.12350       -2.45880        3.86700
C          2.42530       -3.26760        2.98480
C          1.42850       -2.72000        2.12280
C         -0.59360       -1.60930        0.49170
C         -0.30130       -3.00090        0.43250
C          0.69220       -3.54300        1.22410
N          1.70670        1.15310       -0.29570
C          2.92690        0.82150        0.28560
N          3.74340        0.64360       -0.81280
C          3.09540        0.87520       -2.03630
C          1.76580        1.22350       -1.70090
C          0.82080        1.54860       -2.68390
C          1.25400        1.52220       -4.01900
C          2.58060        1.17420       -4.35770
C          3.52440        0.83990       -3.37260
C          5.14610        0.24200       -0.67810
C          5.36330       -1.25480       -0.94070
N         -1.70670       -1.15310       -0.29570
C         -2.92690       -0.82150        0.28560
N         -3.74340       -0.64360       -0.81280
C         -3.09540       -0.87520       -2.03630
C         -1.76580       -1.22350       -1.70090
C         -0.82080       -1.54860       -2.68390
C         -1.25400       -1.52220       -4.01900
C         -2.58060       -1.17420       -4.35770
C         -3.52440       -0.83990       -3.37260
C         -5.14610       -0.24200       -0.67810
C         -5.36330        1.25480       -0.94070
H         -3.88110        2.89110        4.53060
H         -2.62080        4.34620        2.93910
H         -0.90650        4.61810        1.18830
H          0.90070        3.63050       -0.23380
H         -3.41880        0.42460        4.59960
H         -1.73170       -0.58010        3.08970
H          1.73170        0.58010        3.08970
H          3.41880       -0.42460        4.59960
H          3.88110       -2.89110        4.53060
H          2.62080       -4.34620        2.93910
H         -0.90070       -3.63050       -0.23380
H          0.90650       -4.61810        1.18830
H         -0.20810        1.80940       -2.41910
H          0.54430        1.77050       -4.81560
H          2.88000        1.16290       -5.41190
H          4.55150        0.56980       -3.63920
H          5.43270        0.50220        0.35340
H          5.75320        0.85710       -1.36870
H          4.77700       -1.85440       -0.22400
H          6.43120       -1.51220       -0.82330
H          5.05280       -1.53540       -1.96250
H          0.20810       -1.80940       -2.41910
H         -0.54430       -1.77050       -4.81560
H         -2.88000       -1.16290       -5.41190
H         -4.55150       -0.56980       -3.63920
H         -5.75320       -0.85710       -1.36870
H         -5.43270       -0.50220        0.35340
H         -5.05280        1.53540       -1.96250
H         -6.43120        1.51220       -0.82330
H         -4.77700        1.85440       -0.22400
21
cn01
N          0.28730       -0.56070       -0.26080
C          1.52960        0.06820       -0.11910
N          2.37440       -1.00700       -0.22750
C          1.72590       -2.23360       -0.42510
C          0.39190       -1.95390       -0.44700
C          3.82570       -0.84570       -0.14180
C         -0.94870        0.15630       -0.21660
N         -0.85580        1.48420       -0.04210
C         -1.99900        2.18820        0.00420
C         -3.27910        1.62670       -0.11780
C         -3.35990        0.23880       -0.29960
C         -2.18340       -0.51720       -0.35100
H          2.25400       -3.18030       -0.53100
H         -0.45380       -2.62290       -0.57620
H          4.18380       -0.19650       -0.95730
H          4.31140       -1.83150       -0.22190
H          4.09630       -0.38360        0.82120
H         -1.87800        3.27080        0.14830
H         -4.17550        2.25340       -0.07190
H         -4.33100       -0.25890       -0.40120
H         -2.24160       -1.59950       -0.49170
27
cn02
N          0.00000        1.06960        0.51990
C          0.00000       -0.00000       -0.36750
N          0.00000       -1.06960        0.51990
C          0.00000       -0.67950        1.87540
C          0.00000        0.67950        1.87540
C          0.00000       -2.43170        0.07480
C          0.00000        2.43170        0.07480
N          0.00000        2.61790       -1.25340
C          0.00000        3.88270       -1.70490
C          0.00000        5.01610       -0.87740
C          0.00000        4.80420        0.50830
C          0.00000        3.49470        1.00340
N          0.00000       -2.61790       -1.25340
C          0.00000       -3.88270       -1.70490
C          0.00000       -5.01610       -0.87740
C          0.00000       -4.80420        0.50830
C          0.00000       -3.49470        1.00340
H          0.00000       -1.36640        2.71720
H          0.00000        1.36640        2.71720
H          0.00000        3.99060       -2.79830
H          0.00000        6.02410       -1.30430
H          0.00000        5.64930        1.20590
H          0.00000        3.32440        2.08310
H          0.00000       -3.99060       -2.79830
H          0.00000       -6.02410       -1.30430
H          0.00000       -5.64930        1.20590
H          0.00000       -3.32440        2.08310
37
cn03
C          1.40500        0.09200       -1.46500
N         -1.39030       -0.54850       -1.25250
N          0.68500       -0.70300       -2.35770
N          2.69810       -0.24590       -1.81120
C          2.78520       -1.18900       -2.84990
C          1.49980       -1.47540       -3.20470
C          3.84690        0.33050       -1.15540
C         -0.74070       -0.70320       -2.41790
C         -2.73550       -0.54100       -1.29920
C         -3.48530       -0.71100       -2.47340
C         -2.78680       -0.87700       -3.67840
C         -1.38690       -0.86450       -3.66030
C          4.23490        1.64680       -1.48280
C          5.36650        2.17890       -0.83720
C          6.09890        1.44250        0.10940
C          5.66670        0.13960        0.42190
C          4.54090       -0.43540       -0.19140
C          3.44300        2.46600       -2.47780
C          7.31300        2.03690        0.79450
C          4.05970       -1.81710        0.19850
H          3.73310       -1.56200       -3.23400
H          1.10830       -2.18040       -3.93550
H         -3.23950       -0.40080       -0.33320
H         -4.57980       -0.70950       -2.44270
H         -3.32250       -0.99800       -4.62660
H         -0.80940       -0.94330       -4.58700
H          5.67880        3.20290       -1.07970
H          6.21120       -0.44270        1.17700
H          3.46550        2.01380       -3.48720
H          3.84440        3.49050       -2.55290
H          2.38190        2.51550       -2.17400
H          7.52990        3.05260        0.42190
H          7.16500        2.10490        1.88870
H          8.21450        1.41750        0.63000
H          4.61350       -2.19060        1.07620
H          4.18900       -2.55120       -0.61870
H          2.98290       -1.80100        0.44500
24
cn04
N          0.71210       -0.77100        1.12330
C          1.82320       -0.20040        0.52430
N          2.27750       -1.25490       -0.24370
C          1.48570       -2.40460       -0.14310
C          0.47610       -2.08960        0.72450
C          3.46300       -1.15380       -1.08630
C         -1.33940        0.64590        1.19340
N         -2.57610        0.48380        1.71120
C         -3.60030        1.05990        1.04610
C         -3.45040        1.80020       -0.13520
C         -2.15730        1.95900       -0.65990
C         -1.08060        1.37240        0.01470
C         -0.19320        0.00590        1.97110
H          1.70670       -3.33000       -0.67310
H         -0.35830       -2.68290        1.09790
H          3.86320       -0.13700       -0.96170
H          3.20850       -1.32260       -2.14820
H          4.22960       -1.88890       -0.78140
H         -4.59580        0.91300        1.48760
H         -4.32460        2.23930       -0.63030
H         -1.99220        2.53220       -1.57970
H         -0.04620        1.45590       -0.34290
H         -0.62010       -0.63670        2.75900
H          0.42600        0.78470        2.44880
33
cn05
N          0.98420        1.25570        1.06600
C          1.68050        0.71590        0.00000
N          0.98420        1.25570       -1.06600
C         -0.08450        2.07500       -0.68340
C         -0.08450        2.07500        0.68340
C          0.35110        0.02930       -3.14250
C          0.35110        0.02930        3.14250
N         -0.18230        0.45710        4.30670
C         -1.04580       -0.37150        4.93140
C         -1.41650       -1.63150        4.44070
C         -0.85550       -2.06270        3.22740
C          0.04310       -1.21870        2.56560
N         -0.18230        0.45710       -4.30670
C         -1.04580       -0.37150       -4.93140
C         -1.41650       -1.63150       -4.44070
C         -0.85550       -2.06270       -3.22740
C          0.04310       -1.21870       -2.56560
C          1.33340        0.97310        2.45930
C          1.33340        0.97310       -2.45930
H         -0.73030        2.57970       -1.40010
H         -0.73030        2.57970        1.40010
H         -1.46370        0.00180        5.87640
H         -2.12560       -2.25660        4.99420
H         -1.11480       -3.04160        2.80770
H          0.50920       -1.50150        1.61500
H         -1.46370        0.00180       -5.87640
H         -2.12560       -2.25660       -4.99420
H         -1.11480       -3.04160       -2.80770
H          0.50920       -1.50150       -1.61500
H          2.34270        0.52820        2.42580
H          1.37670        1.91030        3.04000
H          1.37670        1.91030       -3.04000
H          2.34270        0.52820       -2.42580
26
cn06
N          0.89010       -0.20750       -0.05000
C          1.92280       -0.97850        0.46200
N          1.93010       -2.03420       -0.43170
C          0.96300       -1.92320       -1.43600
C          0.29560       -0.75390       -1.19180
C          2.87600       -3.13670       -0.32300
C          0.48540        1.04360        0.58870
C         -0.95840        1.02760        1.12230
N         -1.97820        1.10140        0.06260
C         -3.27120        0.59890        0.53170
C         -2.12000        2.46110       -0.46180
H          0.83280       -2.66080       -2.22740
H         -0.55290       -0.28860       -1.68860
H          3.48500       -2.95190        0.57400
H          3.53370       -3.18530       -1.21010
H          2.34900       -4.10280       -0.21800
H          1.18900        1.18100        1.42580
H          0.63190        1.88410       -0.11640
H         -1.07650        1.85970        1.86160
H         -1.10130        0.08180        1.67570
H         -3.99930        0.62310       -0.29900
H         -3.69780        1.19320        1.37740
H         -3.16450       -0.44810        0.86540
H         -2.85770        2.46510       -1.28360
H         -2.45860        3.19400        0.31290
H         -1.16010        2.82050       -0.87150
32
cn07
N         -0.73390        0.42830        1.30350
C         -1.89240        1.14780        1.54880
N         -1.45380        2.43940        1.31910
C         -0.10390        2.51550        0.96010
C          0.35700        1.22780        0.94890
C         -2.32380        3.59620        1.48250
C         -0.70430       -1.02990        1.38580
C         -0.58370       -1.71560        0.01030
N          0.73450       -1.52170       -0.61300
C          0.67340       -1.41140       -2.07980
C          1.75390       -2.46110       -0.11030
C          1.98770       -0.92200       -2.70290
C          1.64400       -3.92960       -0.57630
H          0.40750        3.45500        0.75250
H          1.32570        0.81060        0.68440
H         -1.98300        4.23760        2.31590
H         -3.33080        3.21380        1.70470
H         -2.35420        4.20130        0.55800
H          0.12130       -1.34260        2.05300
H         -1.65570       -1.32070        1.86120
H         -1.35260       -1.27300       -0.64770
H         -0.85270       -2.79160        0.13010
H         -0.11950       -0.67560       -2.30760
H          0.36510       -2.36510       -2.57400
H          2.75050       -2.06680       -0.38410
H          1.71410       -2.42620        0.99470
H          2.31900        0.01420       -2.21990
H          2.80060       -1.66410       -2.61100
H          1.84310       -0.72660       -3.78020
H          1.77730       -4.02370       -1.66870
H          2.42740       -4.53960       -0.09170
H          0.66720       -4.37540       -0.31610
36
cn08
N         -0.85800       -0.58480       -0.38720
C         -0.41420       -0.06780       -1.57110
N          0.83810       -0.68110       -1.72470
C          1.13400       -1.53930       -0.67020
C          0.05160       -1.48290        0.19430
C          1.64060       -0.36760       -2.90900
C         -2.20610        1.21830        0.73700
N         -3.46000        1.67800        0.94040
C         -3.59260        2.91680        1.45120
C         -2.51160        3.74950        1.77870
C         -1.21560        3.26010        1.56210
C         -1.05670        1.97280        1.03170
C         -2.15260       -0.20620        0.19740
C         -0.02660       -2.26680        1.40000
O         -0.96080       -2.28660        2.21430
N          1.14170       -3.07460        1.58460
C          1.19830       -3.92810        2.78040
C          2.26010       -3.15010        0.74190
O          3.22010       -3.88110        1.00150
N          2.23210       -2.34530       -0.42800
C          3.40960       -2.40880       -1.30050
H          1.02230        0.31700       -3.50730
H          1.86380       -1.27090       -3.50030
H          2.58280        0.13940       -2.63960
H         -4.62500        3.26170        1.60160
H         -2.68330        4.75090        2.18770
H         -0.33860        3.87290        1.80110
H         -0.06090        1.56200        0.84100
H         -2.36100       -0.91840        1.01410
H         -2.93150       -0.31720       -0.57350
H          0.25630       -3.77640        3.32440
H          2.06010       -3.64430        3.40530
H          1.31230       -4.98280        2.48330
H          4.12550       -3.07540       -0.80010
H          3.85780       -1.41020       -1.42560
H          3.15010       -2.82950       -2.28640
51
cn09
N         -0.27130       -1.16430        1.17200
C         -0.54190       -0.48130        0.02300
N         -0.26130       -1.15680       -1.12100
C         -0.39340        0.89850       -2.59230
C         -0.41600        0.93400        2.57120
N         -1.34670        1.69500        3.18510
C         -1.02250        2.97590        3.45920
C          0.21590        3.55470        3.15200
C          1.17860        2.75070        2.52010
C          0.85870        1.42210        2.22310
N         -1.31680        1.59630       -3.28740
C         -1.04080        2.88660       -3.56970
C          0.14050        3.53670       -3.18880
C          1.09600        2.79840       -2.47210
C          0.82600        1.46010       -2.16730
C         -0.80590       -0.52730        2.39250
C         -0.73060       -0.57270       -2.38890
C          0.17450       -2.62280        1.21820
C         -1.03890       -3.50810        0.79470
C         -1.03270       -3.49950       -0.77160
C          0.16490       -2.58540       -1.14240
C          1.18060       -2.79920        0.01410
C          1.77120       -4.22740       -0.06950
C          2.35750       -1.80630        0.00810
H         -1.80570        3.56900        3.95200
H          0.41920        4.60270        3.39810
H          2.16410        3.15630        2.26170
H          1.57700        0.76330        1.72640
H         -1.81650        3.42690       -4.13020
H          0.30570        4.58920       -3.44390
H          2.03710        3.26170       -2.15320
H          1.53980        0.85170       -1.60530
H         -0.43600       -1.07500        3.27590
H         -1.90980       -0.58120        2.42670
H         -0.27150       -1.15430       -3.21400
H         -1.82610       -0.67610       -2.50270
H         -0.93200       -4.53480        1.19110
H         -1.97420       -3.10120        1.21520
H         -1.97150       -3.10580       -1.19610
H         -0.89670       -4.51750       -1.17900
H          0.59800       -2.80910       -2.13460
H          1.02060       -5.02400        0.06540
H          2.24040       -4.37700       -1.05960
H          2.56090       -4.37800        0.68730
H          2.02110       -0.75890        0.03260
H          3.01550       -1.97730        0.88010
H          2.97470       -1.94840       -0.89870
C          0.75870       -3.01430        2.58290
H          1.21410       -4.01630        2.51970
H          1.53920       -2.30720        2.91550
H         -0.01290       -3.07090        3.36920
33
cn10
N         -1.02300        0.75270        0.61460
C         -0.22400        0.09650       -0.25400
N          0.87320       -0.28730        0.44480
C          0.86070        0.11290        1.80780
C         -0.36970        0.76490        1.86260
C          3.07910        0.05900       -0.64910
C         -3.29020        0.21580       -0.24460
N         -3.64550        0.32830       -1.54340
C         -4.45200       -0.62830       -2.04850
C         -4.93020       -1.71970       -1.30840
C         -4.55070       -1.82620        0.03910
C         -3.71790       -0.84160        0.58320
N          3.53210       -0.10500       -1.91080
C          4.46760        0.76720       -2.34330
C          4.97720        1.81800       -1.56690
C          4.49300        1.97280       -0.25750
C          3.52790        1.07640        0.21560
C         -2.35560        1.29180        0.28530
C          2.03140       -0.94290       -0.17570
H         -0.45270       -0.08110       -1.30350
H         -0.86550        1.26040        2.69910
H         -4.72470       -0.51050       -3.10590
H         -5.57930       -2.46680       -1.77720
H         -4.89860       -2.66300        0.65520
H         -3.38770       -0.89180        1.62680
H          4.82100        0.61400       -3.37230
H          5.73120        2.49730       -1.97970
H          4.86390        2.78000        0.38480
H          3.09540        1.13910        1.22280
H         -2.26620        2.08660       -0.47390
H         -2.74390        1.73820        1.21720
H          2.45180       -1.60470        0.60050
H          1.71260       -1.55320       -1.03710
40
cn11
N          0.03610       -0.85840       -2.61370
C         -0.02870       -1.67350       -1.50090
N          1.09010       -1.25140       -0.79920
C          1.80510       -0.23340       -1.45120
C          1.12130        0.02520       -2.60570
C          1.50840       -1.84070        0.44830
C         -2.13380        0.12450       -3.35480
N         -2.46110        0.96670       -4.35800
C         -3.47160        1.83230       -4.12800
C         -4.18410        1.90260       -2.92230
C         -3.83080        1.01940       -1.88900
C         -2.78770        0.11210       -2.10710
C          1.42190       -1.08560        1.63650
C          1.85960       -1.68290        2.83470
C          2.36200       -2.99360        2.87390
C          2.41410       -3.72140        1.66870
C          1.99520       -3.16960        0.44700
C          0.84430        0.31410        1.64020
C          2.83100       -3.61730        4.17270
C          2.05070       -3.97490       -0.83240
C         -1.00810       -0.86370       -3.64130
H          2.72470        0.18940       -1.05100
H          1.31260        0.73860       -3.40560
H         -3.71650        2.50930       -4.95810
H         -4.99150        2.63220       -2.79680
H         -4.36190        1.03720       -0.93020
H         -2.45780       -0.59900       -1.34010
H          1.79240       -1.10510        3.76560
H          2.79480       -4.75120        1.67730
H         -0.10140        0.35360        1.07170
H          0.64770        0.65120        2.67170
H          1.52490        1.04980        1.17300
H          2.72820       -2.91610        5.01850
H          3.89330       -3.92020        4.11350
H          2.25110       -4.52700        4.41690
H          1.04420       -4.05900       -1.27940
H          2.69090       -3.48640       -1.59030
H          2.44950       -4.98610       -0.64420
H         -0.56920       -0.62110       -4.62340
H         -1.40390       -1.89290       -3.67190
44
cn12
N         -0.04640       -0.77770       -2.55980
C         -0.06450       -1.60110       -1.45730
N          1.13320       -1.29010       -0.81980
C          1.85230       -0.32440       -1.50310
C          1.10060        0.02580       -2.60780
C          1.52800       -1.87190        0.44800
C         -2.24880        0.20210       -3.27430
N         -2.79060        0.76380       -4.37410
C         -3.79930        1.63780       -4.18550
C         -4.30400        1.99110       -2.92440
C         -3.73950        1.38650       -1.79180
C         -2.69420        0.47020       -1.96700
C          1.31380       -1.13460        1.63020
C          1.70450       -1.73100        2.84390
C          2.28060       -3.01170        2.89330
C          2.46080       -3.71330        1.68520
C          2.09480       -3.16520        0.44560
C          0.66850        0.23510        1.60840
C          2.70050       -3.63080        4.21040
C          2.30230       -3.92410       -0.84520
C         -1.14710       -0.81790       -3.54420
H         -4.22140        2.08100       -5.09750
H         -5.11880        2.71750       -2.83560
H         -4.10970        1.62140       -0.78730
H         -2.23580       -0.04620       -1.11640
H          1.54660       -1.17580        3.77690
H          2.90420       -4.71700        1.70540
H         -0.30920        0.20600        1.09320
H          0.50220        0.60130        2.63490
H          1.29180        0.98210        1.08330
H          2.46910       -2.96860        5.06180
H          3.78750       -3.83430        4.22720
H          2.18930       -4.59600        4.38260
H          1.35210       -4.03300       -1.39850
H          3.00990       -3.38920       -1.50520
H          2.71060       -4.92900       -0.64830
H         -0.75340       -0.65600       -4.55650
H         -1.54940       -1.84240       -3.46560
N          1.45210        0.97740       -3.62930
O          0.55530        1.33370       -4.41760
O          2.63370        1.37040       -3.63390
N          3.14980        0.15490       -1.04510
O          4.04590       -0.70060       -0.96580
O          3.23160        1.35120       -0.73090
46
cn13
N         -0.14960       -1.16190       -2.48210
C         -0.03550       -1.34010       -1.11820
N          1.17320       -2.02200       -1.00340
C          1.76360       -2.26040       -2.23160
C          0.93570       -1.70090       -3.18720
C          1.74920       -2.37810        0.27820
C         -1.36600        0.97460       -2.94620
N         -2.44170        1.51360       -2.33990
C         -2.47180        2.83880       -2.23700
C         -1.49060        3.72590       -2.69050
C         -0.38380        3.15210       -3.33430
C         -0.31770        1.75920       -3.47040
C          1.27610       -3.53660        0.92340
C          1.83320       -3.85090        2.17640
C          2.82720       -3.05520        2.77220
C          3.26110       -1.90110        2.08950
C          2.73370       -1.53520        0.83980
C          0.20970       -4.40310        0.29330
C          3.41930       -3.42250        4.11650
C          3.18870       -0.27320        0.13600
C         -1.37130       -0.54530       -3.04680
H         -1.60450        4.80150       -2.54400
H          0.41570        3.78770       -3.72950
H          0.51730        1.27980       -3.98960
H          1.47680       -4.74770        2.69790
H          4.02720       -1.26070        2.54440
H          0.57890       -4.86230       -0.64250
H         -0.68610       -3.80780        0.04020
H         -0.09190       -5.21380        0.97620
H          2.91060       -4.29660        4.55650
H          4.49390       -3.66870        4.02640
H          3.33890       -2.58540        4.83390
H          3.69150       -0.48890       -0.82490
H          3.90040        0.28670        0.76430
H          2.33210        0.39010       -0.08530
H         -1.46560       -0.86460       -4.09570
H         -2.21960       -0.92370       -2.45980
N         -3.69500        3.40700       -1.55690
O         -4.58570        2.62140       -1.22420
O         -3.70170        4.64070       -1.38950
N          3.03380       -2.95540       -2.37890
O          3.95290       -2.33690       -2.93800
O          3.08950       -4.09500       -1.88840
N          1.13360       -1.69620       -4.61230
O          1.91960       -2.54010       -5.07310
O          0.50370       -0.84320       -5.28030
46
cn14
N         -0.72580       -1.21270       -2.25700
C         -0.55770       -1.55490       -0.93340
N          0.72520       -2.10920       -0.92290
C          1.30390       -2.10220       -2.17630
C          0.39840       -1.52610       -3.04060
C          1.34320       -2.66840        0.26590
C         -1.86600        0.93390       -2.87270
N         -2.69520        1.47260       -3.79130
C         -2.67240        2.81050       -3.94900
C         -1.83860        3.67420       -3.22100
C         -1.00580        3.08070       -2.26940
C         -1.00120        1.69950       -2.06990
C          1.08920       -4.02070        0.57450
C          1.69260       -4.54490        1.73250
C          2.51560       -3.76200        2.56090
C          2.73090       -2.41350        2.21390
C          2.15830       -1.83860        1.06710
C          0.19780       -4.87250       -0.30230
C          3.15760       -4.34620        3.80200
C          2.39020       -0.38470        0.71940
C         -1.97230       -0.57720       -2.71250
H         -3.35610        3.21580       -4.70550
H         -1.83080        4.75510       -3.37660
H         -0.36000        1.24870       -1.30920
H          1.50900       -5.59480        1.99210
H          3.36670       -1.78790        2.85290
H          0.64280       -5.01680       -1.30430
H         -0.79040       -4.39840       -0.44430
H          0.04300       -5.86720        0.14650
H          2.85500       -5.39510        3.95810
H          4.26090       -4.32020        3.73210
H          2.87800       -3.77390        4.70570
H          2.85310       -0.27560       -0.27820
H          3.05950        0.09100        1.45480
H          1.44090        0.18120        0.70820
H         -2.29690       -1.01410       -3.66680
H         -2.71060       -0.82130       -1.92920
N         -0.10720        3.93660       -1.44510
O         -0.14310        5.15930       -1.65290
O          0.61230        3.36610       -0.60930
N          2.64760       -2.63210       -2.42650
O          2.72350       -3.84400       -2.67420
O          3.58690       -1.83300       -2.31140
N          0.57890       -1.31190       -4.44860
O          1.65880       -1.70920       -4.92950
O         -0.34120       -0.74990       -5.07600
47
cn15
N         -0.00540       -1.41760       -2.90290
C         -0.14090       -2.14530       -1.74070
N          1.15220       -2.13810       -1.22430
C          2.03730       -1.44310       -2.02940
C          1.30640       -0.96620       -3.10240
C          1.48740       -2.70370        0.06810
C         -2.08610       -0.09250       -3.39890
N         -3.40100       -0.37070       -3.53170
C         -4.26370        0.61450       -3.21640
C         -3.87510        1.88090       -2.75630
C         -2.50530        2.17330       -2.62360
C         -1.59960        1.15000       -2.96220
C          1.48300       -1.85840        1.19500
C          1.80930       -2.43510        2.43600
C          2.12360       -3.79910        2.56300
C          2.10030       -4.60480        1.40790
C          1.78550       -4.08180        0.14350
C          1.12190       -0.39250        1.07910
C          2.48040       -4.39630        3.90860
C          1.76130       -4.95470       -1.09050
C         -1.16290       -1.23680       -3.80530
C         -2.01740        3.52690       -2.15700
H         -5.32850        0.37010       -3.33120
H         -4.63220        2.63250       -2.50400
H         -0.52080        1.32890       -2.90080
H          1.81390       -1.79670        3.32790
H          2.33750       -5.67300        1.49050
H          0.13060       -0.26630        0.60650
H          1.85290        0.16630        0.46530
H          1.09170        0.08080        2.07420
H          2.44670       -3.63860        4.70960
H          1.78550       -5.21120        4.18370
H          3.49770       -4.82990        3.89660
H          0.77800       -4.90710       -1.59240
H          1.97010       -6.00600       -0.83150
H          2.52250       -4.62310       -1.82020
H         -0.78160       -1.07950       -4.82590
H         -1.74190       -2.17060       -3.76810
H         -2.84770        4.15240       -1.78850
H         -1.52290        4.07390       -2.98150
H         -1.27420        3.42830       -1.34530
N          3.44440       -1.27860       -1.69380
O          3.84820       -0.11890       -1.51960
O          4.09620       -2.32660       -1.55630
N          1.80700       -0.19760       -4.21200
O          0.97110        0.39170       -4.93200
O          3.04100       -0.17630       -4.36540
47
cn16
N         -0.00540       -1.41760       -2.90290
C         -0.14090       -2.14530       -1.74070
N          1.15220       -2.13810       -1.22430
C          2.03730       -1.44310       -2.02940
C          1.30640       -0.96620       -3.10240
C          1.48740       -2.70370        0.06810
C         -2.08610       -0.09250       -3.39890
N         -3.40100       -0.37070       -3.53170
C         -4.26370        0.61450       -3.21640
C         -3.87510        1.88090       -2.75630
C         -2.50530        2.17330       -2.62360
C         -1.59960        1.15000       -2.96220
C          1.48300       -1.85840        1.19500
C          1.80930       -2.43510        2.43600
C          2.12360       -3.79910        2.56300
C          2.10030       -4.60480        1.40790
C          1.78550       -4.08180        0.14350
C          1.12190       -0.39250        1.07910
C          2.48040       -4.39630        3.90860
C          1.76130       -4.95470       -1.09050
C         -1.16290       -1.23680       -3.80530
C         -2.01740        3.52690       -2.15700
H         -5.32850        0.37010       -3.33120
H         -4.63220        2.63250       -2.50400
H         -0.52080        1.32890       -2.90080
H          1.81390       -1.79670        3.32790
H          2.33750       -5.67300        1.49050
H          0.13060       -0.26630        0.60650
H          1.85290        0.16630        0.46530
H          1.09170        0.08080        2.07420
H          2.44670       -3.63860        4.70960
H          1.78550       -5.21120        4.18370
H          3.49770       -4.82990        3.89660
H          0.77800       -4.90710       -1.59240
H          1.97010       -6.00600       -0.83150
H          2.52250       -4.62310       -1.82020
H         -0.78160       -1.07950       -4.82590
H         -1.74190       -2.17060       -3.76810
H         -2.84770        4.15240       -1.78850
H         -1.52290        4.07390       -2.98150
H         -1.27420        3.42830       -1.34530
N          3.44440       -1.27860       -1.69380
O          3.84820       -0.11890       -1.51960
O          4.09620       -2.32660       -1.55630
N          1.80700       -0.19760       -4.21200
O          0.97110        0.39170       -4.93200
O          3.04100       -0.17630       -4.36540
27
cn17
N          1.12180        1.25320        0.43790
C          1.58000        1.39560       -0.85890
N          2.87490        0.93010       -0.74060
C          3.20270        0.52440        0.55550
C          2.08020        0.73140        1.30990
C          3.78580        0.85680       -1.87640
C         -1.64290       -0.46880        0.11850
N         -2.57000       -1.37050        0.52540
C         -3.08010       -2.20500       -0.39870
C         -2.71280       -2.19530       -1.75360
C         -1.74980       -1.26380       -2.16260
C         -1.20300       -0.38210       -1.21770
C         -1.13670        0.44030        1.23330
C         -0.24020        1.62590        0.83590
H          4.18400        0.14220        0.83380
H          1.90050        0.56610        2.37140
H          4.70140        1.44540       -1.68640
H          3.25560        1.27370       -2.74480
H          4.07120       -0.18960       -2.08780
H         -3.82920       -2.92120       -0.03180
H         -3.16680       -2.89920       -2.45980
H         -1.42390       -1.21750       -3.20860
H         -0.42170        0.33440       -1.50790
H         -0.61580       -0.18390        1.98640
H         -2.02370        0.84180        1.75940
H         -0.66220        2.18050       -0.01800
H         -0.17340        2.32610        1.68950
39
cn18
N         -0.63310       -1.33830        1.73930
C          0.47240       -1.85280        1.08000
N          1.49550       -1.13190        1.67570
C          1.04990       -0.23630        2.65460
C         -0.31190       -0.36450        2.69030
C          3.45800        0.43690       -0.28250
C         -2.64950       -0.54010       -0.67110
N         -3.57950       -1.06070       -1.50690
C         -3.37260       -0.92890       -2.83230
C         -2.25530       -0.29300       -3.39300
C         -1.29510        0.24070       -2.52100
C         -1.49500        0.12000       -1.14020
N          3.90730       -0.26250       -1.35160
C          3.66670        0.24240       -2.57540
C          2.98700        1.44960       -2.80750
C          2.52060        2.16680       -1.69660
C          2.75620        1.65060       -0.41380
C         -2.00020       -1.79550        1.48160
C          2.90650       -1.41920        1.40200
C         -2.91290       -0.73790        0.80970
C          3.76190       -0.17450        1.07160
H          1.70960        0.39130        3.25260
H         -1.05120        0.14370        3.30890
H         -4.14950       -1.36000       -3.47940
H         -2.14270       -0.22200       -4.48040
H         -0.39820        0.73840       -2.90680
H         -0.76300        0.52140       -0.43270
H          4.04550       -0.35150       -3.41880
H          2.83450        1.81470       -3.82890
H          1.98560        3.11500       -1.82520
H          2.40560        2.18170        0.47830
H         -2.45330       -2.09890        2.44440
H         -1.90850       -2.69090        0.84650
H          3.34510       -1.93180        2.27990
H          2.91290       -2.12150        0.55360
H         -3.95900       -1.07480        0.91310
H         -2.81680        0.22020        1.35710
H          4.81690       -0.50420        1.07040
H          3.65920        0.58410        1.86980
43
cn19
N         -0.54180       -1.48020       -2.82280
C         -0.60860       -1.85070       -1.49170
N          0.68040       -1.55010       -1.07060
C          1.49320       -1.02380       -2.08530
C          0.70920       -0.97880       -3.20440
C          1.13240       -1.78990        0.27640
C         -2.95950        0.50970       -3.18590
N         -4.21420        0.09620       -2.89050
C         -4.87900        0.76040       -1.92690
C         -4.35260        1.85230       -1.21860
C         -3.05320        2.27510       -1.53040
C         -2.34450        1.59290       -2.52930
C          0.76950       -0.88620        1.29810
C          1.23500       -1.14230        2.60210
C          2.03980       -2.25490        2.90240
C          2.36650       -3.14150        1.85890
C          1.91910       -2.93420        0.54240
C         -0.11350        0.30640        0.99980
C          2.52970       -2.50940        4.31410
C          2.23230       -3.93180       -0.55310
C         -1.67800       -1.63070       -3.73380
C         -2.24420       -0.28890       -4.25860
H          2.52950       -0.73070       -1.92310
H          0.94180       -0.64800       -4.21610
H         -5.89400        0.39810       -1.71210
H         -4.94640        2.35340       -0.44660
H         -2.59760        3.12200       -1.00440
H         -1.32410        1.88890       -2.79670
H          0.95770       -0.44850        3.40620
H          2.97640       -4.02820        2.07550
H          0.41500        1.05810        0.38230
H         -1.00570       -0.00700        0.43010
H         -0.43350        0.80060        1.93240
H          2.22160       -1.70190        5.00030
H          3.63260       -2.58270        4.35310
H          2.13030       -3.46010        4.71490
H          2.92320       -3.51720       -1.31030
H          2.69680       -4.84050       -0.13490
H          1.31160       -4.22350       -1.09000
H         -2.45300       -2.16740       -3.16390
H         -1.37010       -2.26180       -4.58890
H         -2.97090       -0.52880       -5.05580
H         -1.43420        0.31060       -4.71410
52
cn20
N         -0.58800       -1.52980       -2.71670
C         -0.55190       -1.90880       -1.38900
N          0.70130       -1.44770       -1.01170
C          1.40070       -0.82600       -2.05510
C          0.57580       -0.87950       -3.14460
C          1.26460       -1.67560        0.29940
C         -3.04970        0.32190       -3.21020
N         -4.27750       -0.07110       -2.79690
C         -4.90140        0.69390       -1.88150
C         -4.35850        1.86910       -1.33770
C         -3.08620        2.26870       -1.76980
C         -2.42020        1.48230       -2.71990
C          0.98870       -0.75280        1.33670
C          1.53890       -1.01430        2.60630
C          2.33170       -2.14610        2.83100
C          2.59090       -3.04370        1.78800
C          2.06330       -2.83020        0.50010
C          0.07260        0.44740        1.10250
C          2.27610       -3.85240       -0.61870
C         -1.72700       -1.83330       -3.58650
C         -2.37640       -0.58330       -4.22370
H          2.39940       -0.41090       -1.92970
H          0.72950       -0.52770       -4.16370
H         -5.89540        0.34600       -1.56780
H         -4.91970        2.45110       -0.59880
H         -2.61920        3.17810       -1.37420
H         -1.42200        1.75800       -3.07780
H          1.34090       -0.32350        3.43310
H          3.20490       -3.93020        1.98010
H          0.13190        0.70390        0.02790
H          2.22270       -3.31060       -1.58120
H         -2.45800       -2.36040       -2.95310
H         -1.39610       -2.52200       -4.38720
H         -3.14170       -0.94160       -4.93530
H         -1.62150       -0.02000       -4.80390
C          1.11730       -4.88100       -0.60980
H          1.10690       -5.44930        0.33890
H          0.14640       -4.36490       -0.71810
H          1.23000       -5.60220       -1.44130
C          3.64910       -4.55190       -0.56380
H          3.74100       -5.22140        0.31120
H          3.78760       -5.17770       -1.46390
H          4.47880       -3.82320       -0.52200
C         -1.39500        0.04570        1.39480
H         -1.68940       -0.80590        0.75620
H         -1.51230       -0.24770        2.45480
H         -2.07730        0.89180        1.19150
C          0.48330        1.70020        1.90350
H          0.33420        1.56550        2.99100
H          1.54290        1.96630        1.73740
H         -0.13840        2.56170        1.59910
H          2.74870       -2.33120        3.82790
47
cn21
N         -0.41580       -1.27210       -3.06640
C         -0.55420       -1.65960       -1.75400
N          0.72460       -1.45600       -1.23480
C          1.60270       -0.96970       -2.18510
C          0.88550       -0.83460       -3.35900
C          1.05660       -1.66290        0.16070
C         -3.10410        0.34930       -2.92700
N         -4.09890       -0.49610       -2.57000
C         -4.81330       -0.19120       -1.47170
C         -4.59300        0.95050       -0.68390
C         -3.56630        1.82540       -1.06320
C         -2.80780        1.51960       -2.20300
C          1.08880       -0.54700        1.02090
C          1.43060       -0.77720        2.36690
C          1.72480       -2.06330        2.85100
C          1.65980       -3.14850        1.95530
C          1.32980       -2.97620        0.60160
C          0.74610        0.84330        0.52890
C          2.10130       -2.28630        4.30150
C          1.26950       -4.14750       -0.35220
C         -1.55460       -1.36590       -4.00570
C         -2.32360       -0.03970       -4.16980
H         -5.60960       -0.90090       -1.20780
H         -5.21030        1.14340        0.20000
H         -3.35730        2.73130       -0.48250
H         -1.99760        2.18000       -2.53280
H          1.46390        0.07690        3.05490
H          1.88020       -4.16070        2.31770
H          1.48360        1.21610       -0.20590
H         -0.24370        0.85690        0.03700
H          0.72300        1.55630        1.36950
H          2.12610       -1.33770        4.86420
H          3.09850       -2.75630        4.38780
H          1.38300       -2.95980        4.80500
H          2.03540       -4.04990       -1.14350
H          1.44640       -5.09650        0.18010
H          0.28460       -4.20120       -0.85000
H         -2.22490       -2.12380       -3.57120
H         -1.17400       -1.71160       -4.97760
H         -3.03730       -0.19420       -5.00130
H         -1.63030        0.76120       -4.47630
N          1.39540       -0.39300       -4.62880
O          0.57120       -0.11720       -5.52660
O          2.63390       -0.31940       -4.73390
N          3.00610       -0.69920       -1.89620
O          3.69000       -1.67720       -1.55530
O          3.37800        0.48200       -1.96560
46
cn22
N         -0.08060       -1.12080       -2.55050
C          0.01290       -1.31730       -1.19050
N          1.20680       -2.01870       -1.06340
C          1.81000       -2.25510       -2.28750
C          1.00500       -1.66710       -3.24690
C          1.75990       -2.37070        0.23140
C         -1.34570        0.99670       -2.93540
N         -2.45050        1.46510       -2.32380
C         -2.52120        2.77950       -2.13670
C         -1.55650        3.72050       -2.50970
C         -0.42060        3.22040       -3.16480
C         -0.31070        1.84150       -3.38740
C          1.19080       -3.45360        0.93100
C          1.71260       -3.74780        2.20410
C          2.76090       -3.00300        2.77220
C          3.28880       -1.92290        2.03800
C          2.80090       -1.57860        0.76610
C          0.06290       -4.26650        0.33840
C          3.31530       -3.34910        4.13820
C          3.34670       -0.37560        0.02460
C         -1.30090       -0.51270       -3.12720
H         -1.70400        4.78090       -2.29650
H          0.36730        3.90260       -3.50140
H          0.54950        1.41770       -3.91430
H          1.28210       -4.58570        2.76600
H          4.09550       -1.31910        2.47240
H          0.37660       -4.74490       -0.60770
H         -0.80820       -3.62580        0.11130
H         -0.25610       -5.05940        1.03430
H          2.67600       -4.08020        4.66100
H          4.32820       -3.78700        4.05850
H          3.40050       -2.45190        4.77780
H          3.85690       -0.65340       -0.91520
H          4.07680        0.16400        0.64980
H          2.53690        0.33040       -0.23790
H         -1.34280       -0.77220       -4.19560
H         -2.16080       -0.94870       -2.59930
N         -3.77590        3.26600       -1.45120
O         -4.65490        2.43710       -1.20290
O         -3.81850        4.48280       -1.19240
N          3.04320       -3.01310       -2.43050
O          3.98880       -2.44870       -3.00300
O          3.04040       -4.14720       -1.92620
N          1.23440       -1.61600       -4.66580
O          1.99080       -2.47650       -5.14500
O          0.65780       -0.70830       -5.30950
46
cn23
N         -0.70430       -1.26450       -2.37870
C         -0.56660       -1.58970       -1.04610
N          0.72510       -2.11790       -0.99460
C          1.33620       -2.12120       -2.23320
C          0.44560       -1.56390       -3.12750
C          1.33230       -2.60750        0.22860
C         -1.84590        0.88600       -2.93930
N         -2.60110        1.47060       -3.89230
C         -2.57380        2.81570       -3.97530
C         -1.80750        3.64070       -3.13670
C         -1.05290        2.99850       -2.15160
C         -1.05930        1.60950       -2.02470
C          1.00470       -3.90950        0.65920
C          1.59780       -4.36430        1.85040
C          2.48530       -3.56560        2.59220
C          2.77430       -2.26940        2.12380
C          2.20960       -1.76060        0.94230
C          0.05900       -4.78400       -0.13320
C          3.12130       -4.08090        3.86650
C          2.51960       -0.35450        0.47330
C         -1.94080       -0.63300       -2.86570
H         -3.19670        3.25980       -4.76190
H         -1.79200        4.72820       -3.23520
H         -0.48690        1.11770       -1.23490
H          1.35850       -5.37470        2.20420
H          3.45840       -1.62990        2.69570
H          0.47720       -5.01280       -1.13090
H         -0.91260       -4.28100       -0.28800
H         -0.12220       -5.73830        0.38790
H          2.73920       -5.08040        4.13410
H          4.21980       -4.15730        3.76270
H          2.92420       -3.40270        4.71700
H          2.99200       -0.34690       -0.52580
H          3.21180        0.14310        1.17220
H          1.60490        0.26300        0.40980
H         -2.20820       -1.02450       -3.85620
H         -2.71290       -0.92700       -2.13380
N         -0.22850        3.80830       -1.21200
O         -0.25630        5.04070       -1.35300
O          0.42820        3.19340       -0.35590
N          2.68340       -2.65150       -2.44350
O          3.58660       -1.82730       -2.64030
O          2.80100       -3.88280       -2.35210
N          0.64870       -1.35980       -4.53630
O          1.69080       -1.84210       -5.01800
O         -0.22120       -0.71910       -5.16040
50
cn24
N         -0.90230       -0.83130       -2.08680
C         -0.90040       -1.27280       -0.78470
N          0.45750       -1.33770       -0.48000
C          1.24870       -0.96760       -1.54990
C          0.39510       -0.63710       -2.58610
C          0.96070       -1.70550        0.82930
C         -2.97210        1.57170       -1.87930
N         -3.77020        2.15140       -0.94830
C         -3.61450        3.47080       -0.74170
C         -2.68200        4.27160       -1.41890
C         -1.85100        3.67860       -2.38410
C         -2.01200        2.29550       -2.60790
C          1.14890       -3.07140        1.12130
C          1.63560       -3.39830        2.40060
C          1.93000       -2.41390        3.36010
C          1.71570       -1.06310        3.02230
C          1.22790       -0.67950        1.76220
C          0.83920       -4.14150        0.09940
C          2.46180       -2.78880        4.72790
C          0.98690        0.77600        1.42220
C         -2.18370       -0.73030       -2.83830
C         -3.23420        0.08320       -2.07270
C         -0.83660        4.48230       -3.16750
H         -4.27310        3.91560        0.01780
H         -2.60360        5.34180       -1.19330
H         -1.38200        1.79610       -3.35340
H          1.79300       -4.45500        2.64830
H          1.93240       -0.28150        3.76160
H         -0.20350       -4.06030       -0.25750
H          0.98320       -5.14680        0.52810
H          1.50110       -4.04640       -0.78090
H          2.59870       -3.87910        4.82400
H          3.43740       -2.30680        4.92450
H          1.77350       -2.46250        5.52970
H         -0.05550        0.94150        1.09410
H          1.64540        1.12090        0.60350
H          1.17780        1.41730        2.29820
H         -1.95340       -0.30720       -3.82450
H         -2.55490       -1.75950       -2.98180
H         -4.19470       -0.03790       -2.61240
H         -3.38220       -0.37020       -1.07730
H         -0.64910        5.46400       -2.70030
H          0.12640        3.94790       -3.25010
H         -1.19100        4.66550       -4.19960
N          2.70410       -0.92010       -1.46810
O          3.23400        0.19850       -1.54190
O          3.27680       -2.00460       -1.27610
N          0.80360       -0.21080       -3.89840
O         -0.04740        0.31340       -4.65240
O          1.99880       -0.39880       -4.19160
50
cn25
N         -0.90230       -0.83130       -2.08680
C         -0.90040       -1.27280       -0.78470
N          0.45750       -1.33770       -0.48000
C          1.24870       -0.96760       -1.54990
C          0.39510       -0.63710       -2.58610
C          0.96070       -1.70550        0.82930
C         -2.97210        1.57170       -1.87930
N         -3.77020        2.15140       -0.94830
C         -3.61450        3.47080       -0.74170
C         -2.68200        4.27160       -1.41890
C         -1.85100        3.67860       -2.38410
C         -2.01200        2.29550       -2.60790
C          1.14890       -3.07140        1.12130
C          1.63560       -3.39830        2.40060
C          1.93000       -2.41390        3.36010
C          1.71570       -1.06310        3.02230
C          1.22790       -0.67950        1.76220
C          0.83920       -4.14150        0.09940
C          2.46180       -2.78880        4.72790
C          0.98690        0.77600        1.42220
C         -2.18370       -0.73030       -2.83830
C         -3.23420        0.08320       -2.07270
C         -0.83660        4.48230       -3.16750
H         -4.27310        3.91560        0.01780
H         -2.60360        5.34180       -1.19330
H         -1.38200        1.79610       -3.35340
H          1.79300       -4.45500        2.64830
H          1.93240       -0.28150        3.76160
H         -0.20350       -4.06030       -0.25750
H          0.98320       -5.14680        0.52810
H          1.50110       -4.04640       -0.78090
H          2.59870       -3.87910        4.82400
H          3.43740       -2.30680        4.92450
H          1.77350       -2.46250        5.52970
H         -0.05550        0.94150        1.09410
H          1.64540        1.12090        0.60350
H          1.17780        1.41730        2.29820
H         -1.95340       -0.30720       -3.82450
H         -2.55490       -1.75950       -2.98180
H         -4.19470       -0.03790       -2.61240
H         -3.38220       -0.37020       -1.07730
H         -0.64910        5.46400       -2.70030
H          0.12640        3.94790       -3.25010
H         -1.19100        4.66550       -4.19960
N          2.70410       -0.92010       -1.46810
O          3.23400        0.19850       -1.54190
O          3.27680       -2.00460       -1.27610
N          0.80360       -0.21080       -3.89840
O         -0.04740        0.31340       -4.65240
O          1.99880       -0.39880       -4.19160
45
cn26
N         -0.03840       -0.57210        1.61800
C          0.85670        0.39060        1.18690
N          1.19560       -0.11580       -0.05500
C          0.56110       -1.32240       -0.36820
C         -0.24170       -1.60910        0.70060
C          3.56660       -0.24830       -0.74460
C         -2.22290        0.08160        2.57110
C         -3.32490       -0.83410        2.49600
C         -4.64000       -0.32660        2.18130
C         -4.82120        1.06530        1.94220
C         -3.73730        1.92710        2.00730
C         -2.44430        1.43120        2.31900
C         -0.81710       -0.42420        2.85240
C         -5.70840       -1.26570        2.11310
C         -5.45510       -2.60770        2.34160
C         -4.12170       -3.00450        2.63790
N         -3.09020       -2.16960        2.71640
C          3.93800       -1.24930       -1.70390
C          5.17670       -1.97050       -1.52660
C          6.00530       -1.68040       -0.40600
C          5.62040       -0.71530        0.51160
C          4.40260       -0.00700        0.34020
N          3.09160       -1.49680       -2.75790
C          3.44310       -2.43440       -3.63180
C          4.63950       -3.19890       -3.55020
C          5.50420       -2.96220       -2.49520
C          2.24510        0.48940       -0.88200
H          0.75200       -1.85760       -1.29660
H         -0.93740       -2.42510        0.88830
H         -5.82380        1.43710        1.69670
H         -3.87220        2.99750        1.81470
H         -1.58900        2.11730        2.34350
H         -0.86130       -1.39560        3.36990
H         -0.26420        0.30040        3.47120
H         -6.71850       -0.91150        1.87300
H         -6.25320       -3.35640        2.29480
H         -3.89720       -4.06550        2.81990
H          6.94250       -2.23600       -0.27870
H          6.25390       -0.49700        1.37880
H          4.09050        0.72980        1.09000
H          2.74330       -2.60710       -4.46220
H          4.85920       -3.95720       -4.30960
H          6.43740       -3.52840       -2.38740
H          1.92440        0.47960       -1.93600
H          2.34230        1.52840       -0.53080
30
cn27
N          1.61130       -1.32450       -0.17140
C          2.53270       -0.92520       -1.12420
N          3.61390       -0.60210       -0.32340
C          3.36970       -0.77620        1.04240
C          2.08330       -1.23210        1.13980
C         -0.71040       -0.49320       -0.49520
C         -1.88960       -0.51810        0.31970
C         -2.76830        0.63020        0.31660
C         -2.45020        1.76010       -0.48790
C         -1.29700        1.76070       -1.25940
C         -0.43080        0.63730       -1.25850
C          0.23510       -1.68790       -0.52310
C         -3.92910        0.57000        1.14020
C         -4.16860       -0.55980        1.90350
C         -3.23510       -1.63220        1.84000
N         -2.14030       -1.63050        1.08740
C          4.87410       -0.11880       -0.87200
H          4.11340       -0.57450        1.81230
H          1.48070       -1.49770        2.00710
H         -3.12650        2.62370       -0.48450
H         -1.04940        2.63260       -1.87540
H          0.49180        0.64290       -1.85400
H          0.28020       -2.11180       -1.53990
H         -0.13250       -2.45860        0.17210
H         -4.61760        1.42410        1.15880
H         -5.05040       -0.63800        2.54830
H         -3.40350       -2.53510        2.44460
H          4.77260       -0.12190       -1.96690
H          5.71270       -0.77520       -0.57780
H          5.08810        0.90940       -0.52680
30
cn28
N          0.27960        1.72510       -0.77340
C          1.23350        1.11660       -1.56810
N          0.43610        0.38050       -2.42260
C         -0.93320        0.52630       -2.17550
C         -1.03140        1.38950       -1.11830
C          0.98810       -0.45340       -3.48240
C         -0.04020        0.09880        2.03050
N         -1.37530        0.20200        2.23570
C         -2.14670       -0.84720        1.88200
C         -1.65360       -2.03130        1.31740
C         -0.27060       -2.12840        1.09870
C          0.54620       -1.05160        1.46110
C          0.80520        1.27830        2.48050
C          0.64760        2.67610        0.28610
C          1.55090        2.05040        1.36580
H         -1.70200        0.00790       -2.74670
H         -1.90120        1.76860       -0.58440
H          0.61150       -0.13660       -4.47200
H          0.72770       -1.51660       -3.32730
H          2.08100       -0.33670       -3.45110
H         -3.22390       -0.72740        2.06560
H         -2.33270       -2.84980        1.05520
H          0.16480       -3.03180        0.65550
H          1.62930       -1.09190        1.29940
H          0.13340        1.96640        3.02480
H          1.56040        0.92090        3.20890
H         -0.28670        3.06560        0.72900
H          1.17340        3.52270       -0.18930
H          2.12980        2.86190        1.84660
H          2.27990        1.40410        0.84270
30
cn29
N          0.27960        1.72510       -0.77340
C          1.23350        1.11660       -1.56810
N          0.43610        0.38050       -2.42260
C         -0.93320        0.52630       -2.17550
C         -1.03140        1.38950       -1.11830
C          0.98810       -0.45340       -3.48240
C         -0.04020        0.09880        2.03050
N         -1.37530        0.20200        2.23570
C         -2.14670       -0.84720        1.88200
C         -1.65360       -2.03130        1.31740
C         -0.27060       -2.12840        1.09870
C          0.54620       -1.05160        1.46110
C          0.80520        1.27830        2.48050
C          0.64760        2.67610        0.28610
C          1.55090        2.05040        1.36580
H         -1.70200        0.00790       -2.74670
H         -1.90120        1.76860       -0.58440
H          0.61150       -0.13660       -4.47200
H          0.72770       -1.51660       -3.32730
H          2.08100       -0.33670       -3.45110
H         -3.22390       -0.72740        2.06560
H         -2.33270       -2.84980        1.05520
H          0.16480       -3.03180        0.65550
H          1.62930       -1.09190        1.29940
H          0.13340        1.96640        3.02480
H          1.56040        0.92090        3.20890
H         -0.28670        3.06560        0.72900
H          1.17340        3.52270       -0.18930
H          2.12980        2.86190        1.84660
H          2.27990        1.40410        0.84270
46
cn30
N         -1.34550       -1.91420       -1.76450
C         -0.76850       -1.22750       -0.71270
N          0.27900       -2.07130       -0.38220
C          0.34520       -3.21810       -1.18740
C         -0.69200       -3.11210       -2.07250
C          1.19080       -1.80860        0.70410
C         -1.92920        1.68390       -3.13010
N         -2.61100        2.47750       -3.99190
C         -3.27250        3.53160       -3.47400
C         -3.29830        3.85020       -2.10740
C         -2.59710        3.01690       -1.22340
C         -1.89770        1.91660       -1.73810
C          0.80050       -2.13790        2.01990
C          1.71860       -1.90260        3.05990
C          2.99170       -1.35750        2.81920
C          3.33630       -1.02600        1.49500
C          2.45220       -1.23770        0.42300
C         -0.57360       -2.70630        2.29840
C          3.96940       -1.12330        3.95340
C          2.82930       -0.84570       -0.98950
C         -2.49680       -1.39700       -2.51510
C         -1.21460        0.49470       -3.74640
C         -2.11200       -0.76010       -3.86220
H          1.09420       -3.99510       -1.04370
H         -1.01650       -3.77960       -2.86960
H         -3.81290        4.15760       -4.19850
H         -3.85640        4.72290       -1.75040
H         -2.59280        3.21990       -0.14570
H         -1.36310        1.21180       -1.08380
H          1.42790       -2.15480        4.08810
H          4.31760       -0.57820        1.28900
H         -1.35730       -2.03710        1.90030
H         -0.71400       -3.68780        1.80750
H         -0.73310       -2.84110        3.38110
H          3.53600       -1.41130        4.92650
H          4.26630       -0.05980        4.01830
H          4.89800       -1.70800        3.81290
H          2.01050       -0.28560       -1.47410
H          3.73340       -0.21340       -0.99190
H          3.03500       -1.72790       -1.62410
H         -2.98370       -0.65970       -1.85710
H         -3.20830       -2.22720       -2.68220
H         -0.88940        0.77950       -4.76250
H         -0.31560        0.24490       -3.15390
H         -1.59670       -1.51580       -4.48670
H         -3.04510       -0.48860       -4.39220
43
cn31
N          0.25850       -0.76460       -2.41160
C          0.35910       -1.58050       -1.30290
N          1.59290       -1.19620       -0.80180
C          2.21950       -0.20020       -1.56890
C          1.35850        0.08070       -2.59250
C          2.18510       -1.77880        0.37580
C         -2.00430        0.25160       -2.69490
N         -2.49050        1.15370       -3.57010
C         -3.44010        2.01800       -3.13190
C         -3.92190        1.99550       -1.80990
C         -3.40800        1.04860       -0.91010
C         -2.42920        0.15510       -1.35550
C          2.31900       -0.99300        1.54120
C          2.92210       -1.57930        2.67070
C          3.37410       -2.90830        2.66830
C          3.20160       -3.66630        1.49400
C          2.61380       -3.12750        0.33790
C          1.80240        0.42980        1.60270
C          4.02490       -3.51890        3.89310
C          2.43520       -3.96850       -0.90700
C         -0.95540       -0.71850       -3.23330
C         -3.95530        3.01750       -4.14530
H          3.20830        0.18950       -1.33460
H          1.43650        0.78470       -3.41920
H         -4.68640        2.71330       -1.49250
H         -3.76930        1.01070        0.12430
H         -1.97730       -0.60200       -0.70360
H          3.02970       -0.97680        3.58180
H          3.53990       -4.71070        1.47350
H          0.78230        0.50120        1.18640
H          2.42990        1.13060        1.02140
H          1.78070        0.78940        2.64530
H          4.07870       -2.79590        4.72510
H          3.46500       -4.40320        4.25090
H          5.05510       -3.85790        3.67510
H          1.36980       -4.01090       -1.19480
H          2.80970       -4.99360       -0.74600
H          2.97630       -3.53490       -1.76840
H         -0.69580       -0.42300       -4.26320
H         -1.36100       -1.74420       -3.24890
H         -4.42880        2.49830       -4.99820
H         -3.12300        3.61600       -4.55690
H         -4.69550        3.70390       -3.70030
43
cn32
N          0.17250       -1.03120       -2.62760
C         -0.01210       -1.77890       -1.48230
N          1.22190       -1.63140       -0.86730
C          2.11970       -0.84170       -1.60400
C          1.44150       -0.45040       -2.72480
C          1.55040       -2.24610        0.39430
C         -1.75350        0.43790       -3.24470
N         -1.94890        1.31950       -4.25000
C         -2.70880        2.39760       -3.96460
C         -3.28600        2.64260       -2.71140
C         -3.07980        1.72300       -1.66420
C         -2.29350        0.59430       -1.95590
C          1.70820       -1.43300        1.53730
C          2.04160       -2.05760        2.75480
C          2.20480       -3.44840        2.85760
C          2.02050       -4.22780        1.69870
C          1.69590       -3.65310        0.45880
C          1.49900        0.06600        1.47660
C          2.55990       -4.10100        4.17850
C          1.49480       -4.51290       -0.76940
C         -0.91490       -0.79260       -3.58210
C         -3.66690        1.94010       -0.28700
H          3.14260       -0.65610       -1.28190
H          1.74860        0.16760       -3.56690
H         -2.86130        3.10610       -4.79050
H         -3.89120        3.54300       -2.55070
H         -2.08080       -0.17100       -1.19780
H          2.16420       -1.43430        3.65020
H          2.13500       -5.31810        1.75920
H          0.57680        0.31600        0.92310
H          2.32830        0.58510        0.96100
H          1.42320        0.48840        2.49280
H          2.68560       -3.35150        4.97870
H          1.77570       -4.81070        4.50250
H          3.50210       -4.67560        4.10420
H          0.48390       -4.35870       -1.18620
H          1.63010       -5.58110       -0.52930
H          2.20920       -4.24610       -1.57020
H         -0.50050       -0.66700       -4.59610
H         -1.54460       -1.69850       -3.56580
H         -4.40780        2.75780       -0.28560
H         -2.87710        2.20150        0.44220
H         -4.16010        1.02550        0.08790
42
cn33
N          0.21930       -0.94830       -2.09890
C          0.27600       -1.75210       -0.97560
N          1.49110       -1.36580       -0.43710
C          2.14480       -0.37520       -1.18800
C          1.32320       -0.10010       -2.24500
C          2.04680       -1.94650        0.76130
C         -2.02460        0.06110       -2.46900
N         -2.46980        0.97520       -3.35410
C         -3.40790        1.81500       -2.92180
C         -3.97250        1.84140       -1.64250
C         -3.49750        0.88250       -0.73300
C         -2.51060       -0.02100       -1.14640
C          2.06680       -1.19080        1.95250
C          2.65060       -1.77180        3.09480
C          3.19340       -3.06680        3.07620
C          3.13180       -3.79780        1.87380
C          2.56450       -3.26210        0.70600
C          1.45600        0.19270        2.01860
C          3.82640       -3.66990        4.31390
C          2.49960       -4.06950       -0.57160
C         -0.96040       -0.91180       -2.96500
H          3.12400        0.01650       -0.91900
H          1.43320        0.59780       -3.07340
H         -4.73460        2.58010       -1.38820
H         -3.89720        0.84360        0.28620
H         -2.08920       -0.78200       -0.47780
H          2.66940       -1.19460        4.02840
H          3.53890       -4.81690        1.84130
H          0.44460        0.20070        1.57480
H          2.05230        0.94030        1.46330
H          1.38130        0.53610        3.06410
H          3.78600       -2.97420        5.16940
H          3.31660       -4.60430        4.61430
H          4.88820       -3.92570        4.13840
H          1.45220       -4.19160       -0.90060
H          2.94950       -5.06660       -0.43000
H          3.03310       -3.56480       -1.39810
H         -0.66800       -0.62320       -3.98740
H         -1.36910       -1.93670       -2.98830
N         -3.87440        2.83370       -3.93260
O         -3.35420        2.81590       -5.05180
O         -4.75890        3.62230       -3.54890
42
cn34
N         -1.04480       -1.40820       -2.24840
C         -0.83980       -1.61520       -0.89600
N          0.43400       -2.15690       -0.90210
C          0.97970       -2.28100       -2.18810
C          0.03900       -1.78880       -3.04860
C          1.10170       -2.60370        0.29770
C         -2.03370        0.79300       -2.84210
N         -2.55560        1.40630       -3.92460
C         -2.40460        2.74510       -4.01840
C         -1.73310        3.52920       -3.07010
C         -1.20650        2.85590       -1.96200
C         -1.34930        1.47780       -1.81760
C          0.72330       -3.83850        0.86680
C          1.39520       -4.26370        2.02780
C          2.41460       -3.49890        2.62020
C          2.75370       -2.26750        2.02800
C          2.11000       -1.79500        0.87120
C         -0.37950       -4.67150        0.25110
C          3.12820       -3.97760        3.86840
C          2.46530       -0.44430        0.28550
C         -2.23160       -0.71710       -2.74550
H          1.96360       -2.71010       -2.36900
H          0.04380       -1.68820       -4.13280
H         -2.84010        3.21460       -4.90970
H         -1.61380        4.60960       -3.17720
H         -0.95790        0.94170       -0.94730
H          1.10920       -5.22140        2.48140
H          3.53650       -1.64770        2.48490
H         -0.10740       -5.01800       -0.76360
H         -1.30340       -4.07480        0.14810
H         -0.59450       -5.55930        0.86900
H          2.71760       -4.93770        4.22500
H          4.20980       -4.12130        3.68580
H          3.03580       -3.24480        4.69160
H          2.81080       -0.52130       -0.76130
H          3.26600        0.03710        0.87200
H          1.59170        0.23280        0.28320
H         -2.51570       -1.10280       -3.73910
H         -3.04600       -0.94360       -2.03600
N         -0.47150        3.62770       -0.92160
O         -0.41200        4.85970       -1.06670
O          0.03320        2.98760        0.01440
46
cn35
N         -0.85770       -1.32580       -2.37860
C         -0.70090       -2.01270       -1.19110
N          0.62160       -1.72210       -0.89400
C          1.24250       -0.89750       -1.84570
C          0.29130       -0.64250       -2.79320
C          1.25790       -2.18080        0.31320
C         -2.47550        1.29960       -2.74170
N         -1.97930        1.95400       -1.66860
C         -1.45370        3.18970       -1.84790
C         -1.40510        3.81290       -3.10970
C         -1.92380        3.13360       -4.22110
C         -2.46980        1.85820       -4.03810
C          1.57500       -3.54970        0.45190
C          2.19340       -3.96790        1.64490
C          2.50400       -3.06940        2.68070
C          2.16880       -1.71370        2.50550
C          1.54190       -1.24690        1.33680
C          1.23380       -4.54110       -0.63880
C          3.17040       -3.54230        3.95690
C          1.16030        0.21330        1.19850
C         -2.15850       -1.23980       -3.04030
C         -0.91940        3.87370       -0.60810
C         -3.03880       -0.08810       -2.49380
H          2.28680       -0.59880       -1.77880
H          0.33370       -0.04480       -3.70220
H         -0.97300        4.81440       -3.21410
H         -1.90690        3.59700       -5.21460
H         -2.89360        1.30160       -4.88250
H          2.43740       -5.03140        1.76600
H          2.38370       -0.99690        3.30940
H          0.15340       -4.50410       -0.86570
H          1.50890       -5.56670       -0.33980
H          1.76140       -4.30310       -1.58170
H          3.34560       -4.63180        3.94100
H          4.14730       -3.04680        4.11170
H          2.55040       -3.31440        4.84420
H          0.15770        0.32770        0.74970
H          1.86610        0.76540        0.54880
H          1.16330        0.70830        2.18470
H         -1.99590       -1.13070       -4.12860
H         -2.66860       -2.19990       -2.85940
H         -0.12380        3.26370       -0.14430
H         -1.71870        3.98380        0.14660
H         -0.51030        4.87270       -0.83560
H         -4.03640       -0.17920       -2.96640
H         -3.15600       -0.23120       -1.40660
46
cn36
N         -1.36360       -1.15740       -1.49590
C         -1.18010       -1.88510       -0.33450
N          0.18010       -1.71040       -0.13130
C          0.79970       -0.92330       -1.11650
C         -0.19220       -0.56950       -1.98700
C          0.87600       -2.27450        0.99780
C         -2.73170        1.61880       -2.05780
N         -2.16590        2.38880       -1.09760
C         -1.58200        3.53540       -1.49670
C         -1.52580        3.97300       -2.82770
C         -2.11600        3.18360       -3.83220
C         -2.72750        1.98510       -3.41900
C          1.10940       -3.66660        1.03570
C          1.80040       -4.19150        2.14330
C          2.25930       -3.37360        3.19050
C          2.00220       -1.99170        3.11790
C          1.31040       -1.41950        2.03650
C          0.60910       -4.56550       -0.07230
C          3.00000       -3.95900        4.37630
C          1.01710        0.06540        2.00240
C         -2.69260       -0.96450       -2.07500
C         -3.39030        0.33060       -1.59570
C         -2.11060        3.60790       -5.28480
H          1.86850       -0.72030       -1.12240
H         -0.16640        0.04000       -2.88860
H         -1.12990        4.14160       -0.69910
H         -1.03210        4.91920       -3.07960
H         -3.21140        1.33540       -4.16070
H          1.98370       -5.27300        2.18710
H          2.33150       -1.33920        3.93760
H         -0.48580       -4.46540       -0.18210
H          0.85630       -5.62110        0.13260
H          1.04980       -4.28710       -1.04750
H          3.11000       -5.05310        4.28340
H          4.01310       -3.52590        4.47570
H          2.46850       -3.75380        5.32450
H         -0.01870        0.26000        1.67270
H          1.68030        0.60390        1.29900
H          1.15990        0.51240        3.00040
H         -2.60650       -0.97940       -3.17820
H         -3.29000       -1.83590       -1.76280
H         -4.43660        0.29620       -1.95990
H         -3.41370        0.33040       -0.49310
H         -1.46280        4.48610       -5.44700
H         -1.75470        2.79380       -5.94200
H         -3.12890        3.87480       -5.62460
45
cn37
N         -1.08430       -1.35510       -2.55000
C         -1.01910       -1.94590       -1.30250
N          0.31510       -1.74610       -0.98660
C          1.03030       -1.06560       -1.98410
C          0.13140       -0.81000       -2.98160
C          0.88870       -2.16520        0.26800
C         -2.63070        1.28750       -2.74430
N         -2.15890        1.83170       -1.60020
C         -1.59620        3.03260       -1.68470
C         -1.43980        3.79960       -2.84300
C         -1.94030        3.23710       -4.02680
C         -2.54050        1.97260       -3.97880
C          1.07470       -3.54230        0.51620
C          1.63400       -3.92140        1.75070
C          2.00950       -2.97700        2.72180
C          1.80250       -1.61430        2.43730
C          1.23950       -1.18280        1.22360
C          0.66480       -4.58140       -0.50390
C          2.60920       -3.40690        4.04540
C          0.98940        0.28930        0.97200
C         -2.35790       -1.21280       -3.25320
C         -3.24350       -0.09430       -2.64800
H          2.09360       -0.84830       -1.90520
H          0.25600       -0.30880       -3.94060
H         -0.95710        4.77760       -2.80240
H         -1.86310        3.78380       -4.97290
H         -2.94470        1.51490       -4.88890
H          1.77800       -4.99010        1.95680
H          2.07020       -0.85980        3.18890
H         -0.40340       -4.46860       -0.76050
H          0.84070       -5.60040       -0.11960
H          1.23050       -4.46750       -1.44800
H          2.68690       -4.50550        4.11600
H          3.62330       -2.98770        4.18570
H          1.99660       -3.05730        4.89750
H         -0.02730        0.46910        0.58070
H          1.69710        0.71070        0.23290
H          1.10360        0.86800        1.90360
H         -2.14960       -1.02290       -4.32210
H         -2.89480       -2.17220       -3.17220
H         -4.22110       -0.11010       -3.16810
H         -3.40740       -0.33200       -1.58420
N         -1.08580        3.60240       -0.38050
O         -1.27790        2.95260        0.65110
O         -0.50590        4.70230       -0.45270
45
cn38
N         -0.49320       -0.83900       -2.03590
C          0.04200       -1.20890       -1.08260
N          0.95700       -1.18130       -0.37600
C          1.42480       -0.22420       -1.25000
C          0.56120       -0.01150       -2.24310
C          1.25810       -1.86820        0.77480
C         -3.04530        0.88190       -1.95920
N         -3.69060        1.51860       -1.05820
C         -3.81840        2.78620       -1.11710
C         -3.27880        3.56420       -2.15420
C         -2.56960        2.92710       -3.18150
C         -2.46320        1.53440       -3.06280
C          0.36670       -2.83890        1.30070
C          0.69330       -3.53150        2.48160
C          1.88790       -3.29810        3.17440
C          2.76140       -2.33950        2.64700
C          2.47010       -1.62650        1.46910
C         -0.95000       -3.18630        0.64870
C          2.23550       -4.04080        4.43820
C          3.49640       -0.62130        1.00980
C         -1.82380       -1.34800       -2.40570
C         -2.98970       -0.61080       -1.72720
H          2.38230        0.31180       -1.16080
H          0.65110        0.69620       -3.08530
H         -4.37920        3.28760       -0.31160
H         -3.41680        4.65780       -2.15670
H         -1.92070        0.97490       -3.83910
H         -0.00330       -4.28410        2.88490
H          3.70330       -2.15190        3.18780
H         -1.61820       -2.29790        0.61070
H         -1.51480       -3.96720        1.20570
H         -0.78630       -3.59880       -0.37190
H          1.45100       -4.77640        4.72640
H          3.19060       -4.59830        4.30680
H          2.35690       -3.32570        5.28320
H          3.06370        0.40420        0.99820
H          3.89740       -0.89900        0.00930
H          4.37920       -0.56920        1.68600
H         -1.87570       -1.25990       -3.51510
H         -1.84980       -2.43980       -2.17500
H         -3.95230       -1.04890       -2.08200
H         -2.92820       -0.80670       -0.63100
N         -1.95620        3.67320       -4.33570
O         -2.60920        4.60030       -4.83630
O         -0.83260        3.31850       -4.72070
25
co_ch01
N          1.35120        0.32930        0.31230
C          2.47080        0.31200       -0.49260
N          2.90270       -0.99780       -0.30590
C          2.08690       -1.73280        0.56730
C          1.09200       -0.87920        0.96360
C          4.05910       -1.53250       -0.99620
C         -0.96910        1.31790        0.15320
C         -1.82150        0.69300        1.16360
C         -3.22510        0.61880        0.80240
C         -3.71530        1.07220       -0.42390
C         -2.85850        1.65390       -1.38530
C         -1.49250        1.77030       -1.06720
O         -1.36050        0.24160        2.27670
C          0.48920        1.52470        0.49550
H          2.27850       -2.77510        0.82460
H          0.22830       -0.94660        1.63720
H          4.49360       -0.70340       -1.57660
H          3.78250       -2.35410       -1.68730
H          4.81630       -1.91940       -0.28490
H         -3.89800        0.16450        1.54340
H         -4.79060        0.97610       -0.64500
H         -3.24600        2.01390       -2.34720
H         -0.80450        2.23400       -1.79260
H          0.56370        1.81360        1.56260
H          0.95570        2.30050       -0.13460
25
co_ch02
N          1.24700        0.08880        0.40540
C          2.51070        0.02420       -0.14410
N          2.74690       -1.34590       -0.08750
C          1.68150       -2.07220        0.46540
C          0.72010       -1.14870        0.78050
C          3.97880       -1.93540       -0.57250
C         -0.85020        1.39960       -0.08980
C         -1.97450        0.75640        0.58920
C         -3.24900        0.90630       -0.08670
C         -3.38220        1.57480       -1.30560
C         -2.26960        2.16520       -1.94450
C         -1.01580        2.06710       -1.31180
C          0.49320        1.35380        0.59960
O         -1.83860        0.11020        1.69370
H          1.69520       -3.15650        0.57940
H         -0.27810       -1.18690        1.23370
H          3.78950       -2.66790       -1.38230
H          4.53510       -2.45000        0.23690
H          4.59260       -1.11000       -0.96630
H         -4.12080        0.44740        0.40060
H         -4.37530        1.64170       -1.77890
H         -2.37820        2.69010       -2.90240
H         -0.13230        2.52650       -1.78350
H          0.33240        1.46540        1.68960
H          1.17450        2.14220        0.23820
31
co_ch03
N          1.12540        0.14060        0.76020
C          2.48250        0.29240        0.56830
N          2.86620       -1.02830        0.36170
C          1.79380       -1.93410        0.42760
C          0.67990       -1.17990        0.68630
C          4.25380       -1.38390        0.06090
C         -0.96240        1.39180        0.09810
C         -2.11860        0.52550        0.32410
C         -3.22880        0.75860       -0.57970
C         -3.18180        1.70750       -1.60330
C         -2.04030        2.51450       -1.80450
C         -0.94680        2.33960       -0.93530
C          0.20050        1.26500        1.05390
O         -2.14180       -0.37220        1.24580
H          1.90420       -3.01010        0.29180
H         -0.38250       -1.39510        0.85780
H          4.78620       -0.41800        0.13190
H         -4.12080        0.13330       -0.43390
H         -4.05260        1.82760       -2.26820
H         -2.00700        3.25960       -2.60990
H         -0.04680        2.96240       -1.06340
H         -0.19530        1.09340        2.07380
H          0.84170        2.16260        1.04940
C          4.39610       -1.93130       -1.37250
H          5.45780       -2.12400       -1.61740
H          3.84130       -2.88020       -1.49380
H          3.99160       -1.20540       -2.09840
C          4.82700       -2.35600        1.10960
H          5.89900       -2.55100        0.91880
H          4.72040       -1.93390        2.12370
H          4.29870       -3.32740        1.08700
34
co_ch04
N          1.05450        0.25740        0.89110
C          2.40450        0.26250        0.63580
N          2.70700       -1.08890        0.74980
C          1.58330       -1.87470        1.05950
C          0.52870       -1.00780        1.15310
C          4.09430       -1.56760        0.51360
C         -0.93720        1.47480       -0.06120
C         -2.15120        0.76540        0.33980
C         -3.24190        0.85870       -0.61200
C         -3.12430        1.53220       -1.82980
C         -1.92600        2.18460       -2.19670
C         -0.84880        2.14260       -1.29110
C          0.21370        1.48200        0.91560
O         -2.23910        0.11380        1.44540
H          1.61370       -2.95530        1.18390
H         -0.54100       -1.10880        1.36990
H         -4.17740        0.35030       -0.33980
H         -3.98310        1.55160       -2.52020
H         -1.83740        2.71170       -3.15530
H          0.09610        2.64810       -1.54780
H         -0.19370        1.56200        1.94170
H          0.91950        2.30630        0.72160
C          4.48280       -1.21400       -0.94050
H          5.53780       -1.47910       -1.14590
H          3.83670       -1.75500       -1.65580
H          4.33110       -0.13240       -1.09260
C          4.18860       -3.08870        0.73020
H          5.23090       -3.41680        0.56520
H          3.90260       -3.37020        1.75990
H          3.54350       -3.64160        0.02370
C          5.02820       -0.83270        1.50170
H          6.08880       -1.07680        1.30010
H          4.86330        0.25250        1.39670
H          4.79140       -1.11810        2.54320
41
co_ch05
N         -1.01940        1.40760        0.59180
C          0.34760        1.27710        0.53630
N          0.48740       -0.09660        0.75260
C         -0.74840       -0.75570        0.92590
C         -1.70800        0.21180        0.81830
C          1.75840       -0.75130        0.80110
C         -2.80390        2.71610       -0.61630
C         -4.10700        2.15210       -0.27240
C         -5.10920        2.27590       -1.31200
C         -4.84170        2.86200       -2.55080
C         -3.56560        3.38590       -2.85540
C         -2.56680        3.30610       -1.86720
C         -1.73070        2.70530        0.44610
O         -4.33880        1.58300        0.85970
C          2.58180       -0.77620       -0.35060
C          3.81860       -1.44380       -0.27440
C          4.25350       -2.08600        0.89760
C          3.41920       -2.03160        2.02870
C          2.14180       -0.10040       -1.62940
C          2.17980       -1.36800        2.00630
C          1.33730       -1.27950        3.26200
C          5.58910       -2.80210        0.95270
H         -0.82510       -1.83160        1.07640
H         -2.80260        0.24290        0.91310
H         -6.10450        1.86940       -1.08530
H         -5.64200        2.91430       -3.30620
H         -3.36010        3.84950       -3.82850
H         -1.56590        3.71780       -2.07330
H         -0.93470        3.43920        0.23600
H         -2.19330        2.92640        1.42750
H          4.45830       -1.46680       -1.16700
H          3.74600       -2.50650        2.96450
H          1.25050       -0.59770       -2.05680
H          2.94710       -0.12120       -2.38510
H          1.84230        0.94200       -1.41820
H          0.93510       -0.25950        3.39050
H          0.46340       -1.95650        3.23260
H          1.93700       -1.54180        4.15170
H          6.09410       -2.78680       -0.02940
H          5.47370       -3.86130        1.25340
H          6.27390       -2.33460        1.68660
31
co_ch06
N          1.26620        0.12840        0.36870
C          2.48070        0.08680       -0.28360
N          2.72400       -1.28250       -0.28740
C          1.71110       -2.03090        0.33190
C          0.77630       -1.12250        0.75180
C          3.90810       -1.85290       -0.89850
C         -0.87570        1.44610        0.10740
C         -1.93280        0.79160        0.86040
C         -3.27730        0.96380        0.32380
C         -3.49950        1.68610       -0.85080
C         -2.45400        2.30350       -1.58220
C         -1.15140        2.16540       -1.06660
C          0.52890        1.38410        0.66220
O         -1.71490        0.09970        1.92640
H          1.74210       -3.11750        0.41530
H         -0.17280       -1.18080        1.29710
H          3.65010       -2.52980       -1.73730
H          4.51140       -2.42470       -0.16520
H          4.50560       -1.01140       -1.28310
H         -4.53430        1.77810       -1.22460
H         -0.31280        2.64100       -1.60200
H          0.48240        1.47580        1.76470
H          1.16870        2.18360        0.25170
C         -4.40060        0.31060        1.09270
H         -5.38660        0.50290        0.62630
H         -4.25130       -0.78550        1.16670
H         -4.42790        0.66840        2.14150
C         -2.73010        3.07750       -2.85520
H         -1.79390        3.49170       -3.27600
H         -3.19030        2.45140       -3.65010
H         -3.42150        3.93410       -2.70010
31
co_ch07
N          1.14380        0.22780        0.51400
C          2.35470        0.19130       -0.14770
N          2.60390       -1.17640       -0.15370
C          1.60250       -1.92850        0.47730
C          0.66790       -1.02420        0.90650
C          3.79470       -1.73930       -0.76050
C         -0.98350        1.55950        0.25690
C         -2.05040        0.90920        1.00890
C         -3.39990        1.07600        0.47160
C         -3.62040        1.78790       -0.70230
C         -2.55770        2.39660       -1.42180
C         -1.24690        2.27140       -0.91540
C          0.41830        1.48430        0.81930
O         -1.83530        0.22870        2.07420
H          1.63670       -3.01510        0.55950
H         -0.27550       -1.09980        1.45560
H          3.53800       -2.49060       -1.53270
H          4.44900       -2.22420       -0.00840
H          4.33930       -0.90520       -1.22940
H         -4.64610        1.88270       -1.08890
H         -0.41600        2.74500       -1.45390
H          0.36490        1.56860        1.92150
H          1.06380        2.28330        0.41830
C         -4.52030        0.42320        1.24420
H         -5.50560        0.60770        0.77570
H         -4.36390       -0.67080        1.32420
H         -4.54880        0.79010        2.28910
C         -2.85470        3.15070       -2.66220
F         -1.73890        3.68080       -3.26050
F         -3.48370        2.39000       -3.63640
F         -3.72260        4.21660       -2.46850
30
co01
N          1.48520       -0.76840        0.06760
C          1.89470       -1.92440        0.71810
N          2.47390       -2.61690       -0.32710
C          2.42030       -1.93830       -1.54920
C          1.78050       -0.75610       -1.29790
C          3.06800       -3.93570       -0.14780
C         -0.66270        0.48040        0.28830
C          0.78300        0.28420        0.77640
C         -3.63830        0.34970        0.85480
C         -2.75510        1.59990        0.99100
C         -2.83480        2.50980       -0.24500
C         -3.08890        2.37750        2.27180
O         -1.34090        1.18880        1.22430
O         -1.09190        0.08960       -0.78800
H          2.82510       -2.33880       -2.47770
H          1.50810        0.05890       -1.96480
H          4.13730       -3.92990       -0.42670
H          2.54430       -4.69180       -0.76060
H          2.96750       -4.19400        0.91620
H          0.79390        0.01290        1.84300
H          1.30830        1.25350        0.66530
H         -4.69920        0.65300        0.79940
H         -3.38390       -0.21730       -0.05340
H         -3.51500       -0.30770        1.73330
H         -3.86190        2.90380       -0.34480
H         -2.14910        3.36910       -0.13880
H         -2.57880        1.95750       -1.16170
H         -4.13010        2.74210        2.22990
H         -2.98020        1.73220        3.16050
H         -2.41900        3.24710        2.38880
29
co02
N         -0.23570        1.20480       -1.84940
C          0.55550        1.52970       -0.76070
N         -0.39620        1.60300        0.24170
C         -1.69610        1.32600       -0.19680
C         -1.59230        1.06720       -1.53590
C          0.33030        0.95620       -3.17280
C         -0.04430        1.90060        1.62800
C          0.12140        0.62070        2.45880
O          0.39940        1.01540        3.79500
C          0.60870       -0.53620       -3.39640
O          1.09810       -0.68370       -4.72180
C          0.60500       -0.10110        4.64700
C          1.42780       -2.03200       -5.01830
H         -2.57140        1.36160        0.45080
H         -2.35960        0.83100       -2.27230
H          1.26970        1.52610       -3.23980
H         -0.36290        1.32510       -3.94990
H          0.90240        2.46180        1.61060
H         -0.82400        2.53780        2.08250
H          0.94740        0.00850        2.03320
H         -0.80770        0.00610        2.40960
H         -0.32380       -1.12920       -3.24690
H          1.35020       -0.88760       -2.64480
H          0.81240        0.29550        5.65440
H         -0.29290       -0.75650        4.69480
H          1.46800       -0.72010        4.31730
H          1.79610       -2.05310       -6.05710
H          2.22220       -2.42160       -4.34470
H          0.54380       -2.70250       -4.93510
26
cp01
C          1.83230       -0.15620       -1.23170
P         -1.98340        0.48680       -1.17510
N          1.41120        0.67610       -2.25200
N          2.66880       -1.01810       -1.91600
C          2.76700       -0.73360       -3.28100
C          1.95930        0.34980       -3.49620
C          3.39180       -2.09530       -1.25040
C          0.47120        1.78230       -2.04400
C         -0.98270        1.45980       -2.45150
H          3.39440       -1.30120       -3.96710
H          1.74200        0.90390       -4.40860
H          3.09250       -2.08010       -0.19250
H          4.48400       -1.94480       -1.32510
H          3.13500       -3.07490       -1.69240
H          0.52960        2.04120       -0.97400
H          0.83960        2.64910       -2.62480
H         -0.99830        0.96200       -3.44250
H         -1.52170        2.42060       -2.56770
C         -1.39390       -1.26040       -1.48220
H         -2.02670       -1.96120       -0.90860
H         -1.42330       -1.54440       -2.55110
H         -0.35590       -1.33880       -1.11250
C         -3.60100        0.43300       -2.12540
H         -4.30960       -0.22830       -1.59610
H         -4.05010        1.44150       -2.16060
H         -3.48080        0.06040       -3.16040
40
cp02
N          2.35960       -2.22340       -1.41830
C          3.06720       -1.81540       -0.30510
N          3.78430       -2.95490       -0.00580
C          3.54580       -4.00880       -0.89400
C          2.62950       -3.53920       -1.79590
C          4.72760       -3.01510        1.10470
C          1.40510       -1.32100       -2.07670
C          0.22050       -0.98560       -1.14650
P         -0.65240        0.59820       -1.66510
C         -1.95770        0.63570       -0.33640
C          0.53110        1.89820       -1.06020
C         -3.27700        0.28960       -0.69680
C          0.17140        3.23890       -1.33460
C         -1.68640        0.97450        1.00700
C         -2.71020        0.95880        1.96600
C         -4.01860        0.60240        1.59760
C         -4.30050        0.26600        0.26440
C          0.98940        4.30340       -0.93320
C          2.19990        4.04670       -0.26650
C          2.57790        2.72080       -0.00870
C          1.75320        1.64780       -0.39430
H          4.03250       -4.97950       -0.81130
H          2.15650       -4.02340       -2.64940
H          4.66780       -2.05210        1.63240
H          5.75860       -3.17030        0.73960
H          4.46680       -3.83310        1.80010
H          1.95360       -0.40550       -2.35800
H          1.05820       -1.79730       -3.00950
H          0.59310       -0.90860       -0.10940
H         -0.53160       -1.79530       -1.16470
H         -3.50240        0.04110       -1.74160
H         -0.76350        3.44820       -1.87020
H         -0.66970        1.26190        1.29840
H         -2.48710        1.22750        3.00540
H         -4.81770        0.59250        2.34810
H         -5.32030       -0.00750       -0.03050
H          0.68430        5.33460       -1.14630
H          2.84610        4.87640        0.04260
H          3.52330        2.50840        0.50450
H          2.10100        0.62680       -0.17810
32
cp03
N          1.53030       -1.43330       -0.67270
C          2.63550       -1.19370        0.12550
N          3.16850       -2.46630        0.22690
C          2.43340       -3.43670       -0.46010
C          1.37990       -2.77530       -1.03020
C          4.39660       -2.74000        0.96240
C          0.56250       -0.37870       -0.98610
C         -0.61450       -0.34830        0.00520
P         -1.83810        1.03750       -0.38030
C         -3.12400        0.59170        0.92770
C         -0.92910        2.46720        0.46020
C         -4.28560        1.59510        1.02500
C         -1.41350        3.85730        0.01210
H          2.71660       -4.48800       -0.50050
H          0.56290       -3.14380       -1.64980
H          4.70800       -1.79620        1.43340
H          5.19540       -3.09390        0.28550
H          4.22670       -3.50330        1.74330
H          1.12850        0.56670       -0.95280
H          0.19630       -0.52190       -2.01930
H         -0.21600       -0.25860        1.03450
H         -1.17120       -1.30350       -0.05060
H         -3.51670       -0.40350        0.64180
H         -2.63210        0.47020        1.91350
H          0.14110        2.35380        0.20120
H         -0.99600        2.35800        1.56090
H         -4.76970        1.74610        0.04340
H         -3.94270        2.58120        1.38520
H         -5.05700        1.23740        1.73150
H         -1.31790        3.97660       -1.08190
H         -0.82000        4.65590        0.49410
H         -2.47360        4.02870        0.26980
16
nn_ch01
N          0.00000        2.49480        0.38410
N          0.00000       -2.49480        0.38410
C          0.00000        1.24030        0.81060
C          0.00000        0.00000        0.11570
C          0.00000       -1.24030        0.81060
C          0.00000        2.63670       -1.06220
C          0.00000       -2.63670       -1.06220
H          0.00000        1.14490        1.91960
H          0.00000        0.00000       -0.98140
H          0.00000       -1.14490        1.91960
H          0.00000        3.71280       -1.33970
H         -0.88940        2.17150       -1.55990
H          0.88940        2.17150       -1.55990
H          0.00000       -3.71280       -1.33970
H          0.88940       -2.17150       -1.55990
H         -0.88940       -2.17150       -1.55990
22
nn_ch02
N          0.94720       -1.78740       -3.13030
C          0.53530       -2.79370       -2.17650
H         -0.54100       -2.72030       -1.87240
H          1.11070       -2.76430       -1.21280
H          0.69750       -3.80730       -2.60330
N         -1.03880        2.20610       -1.80220
C         -1.59760        1.92310       -3.10960
H         -0.97940        2.30650       -3.95330
H         -2.58130        2.43880       -3.20120
H         -1.75180        0.83410       -3.30200
C          0.61240       -0.53290       -2.82610
C          0.05320       -0.07230       -1.59170
H          0.14010       -0.79000       -0.76080
C         -0.38760        1.23360       -1.17560
C          1.02660        0.47350       -3.90240
H          1.93300        0.08960       -4.40430
H          1.22860        1.47270       -3.47810
H          0.24950        0.59600       -4.68290
C         -0.09250        1.56630        0.29560
H          0.99020        1.73080        0.46950
H         -0.39300        0.73010        0.95890
H         -0.64410        2.47610        0.59260
36
nn_ch03
N         -0.03650        0.55790        0.93730
N         -0.81130        0.66510       -3.91990
C         -0.18970        1.25060       -0.19940
C         -0.35710        0.69680       -1.50200
H         -0.35480       -0.40000       -1.52840
C         -0.60830        1.31010       -2.76260
C         -0.22580        2.75560        0.07110
H         -1.21240        3.20170       -0.15410
H          0.52210        3.30450       -0.52940
H         -0.00980        2.91060        1.14090
C         -0.75800        2.82170       -2.93970
H          0.17780        3.36070       -2.69910
H         -1.54970        3.25030       -2.29910
H         -1.01320        3.01220       -3.99470
C          1.03040       -3.51430        1.50320
H          1.31530       -4.55810        1.68540
C          1.63460       -2.77360        0.47080
H          2.40160       -3.24360       -0.16040
C          1.26870       -1.44540        0.22220
H          1.75650       -0.88340       -0.58140
C          0.28090       -0.78500        1.01620
C         -0.30620       -1.55260        2.06750
H         -1.05440       -1.05400        2.69580
C          0.05390       -2.88380        2.29810
H         -0.43010       -3.44000        3.11350
C          0.19410       -3.32250       -4.98050
H          0.45270       -4.34260       -5.29060
C         -1.01320       -2.72690       -5.39300
H         -1.70770       -3.28730       -6.03490
C         -1.34210       -1.42590       -4.99920
H         -2.27450       -0.95540       -5.33500
C         -0.48500       -0.65600       -4.15600
C          0.73530       -1.28040       -3.75010
H          1.42800       -0.70980       -3.12180
C          1.06290       -2.57740       -4.16130
H          2.01490       -3.01840       -3.83390
15
nn01
N         -1.17260       -0.47250       -0.09690
N          1.17710       -0.38540        0.09280
C         -0.02970        0.42940       -0.00140
C         -2.44730        0.23020       -0.22930
H         -1.01810       -1.07760       -0.91390
H          1.06780       -1.00270        0.90810
C          2.39610        0.40980        0.22820
H          0.09700        1.10820       -0.88300
H         -0.20640        1.09450        0.88190
H         -2.63520        0.81810        0.68770
H         -2.51070        0.93250       -1.09550
H         -3.26300       -0.50700       -0.32670
H          2.54010        1.01270       -0.68690
H          3.26420       -0.26500        0.32400
H          2.40660        1.11240        1.09650
21
nn02
N         -1.18750        0.19190       -0.14440
N          1.18750       -0.19190       -0.14440
C          0.00000        0.00000        0.68660
C         -2.41940        0.05190        0.62840
C         -1.14430        1.46880       -0.86030
C          1.14430       -1.46880       -0.86030
C          2.41940       -0.05190        0.62840
H          0.19870        0.87800        1.35190
H         -0.19870       -0.87800        1.35190
H         -2.44680       -0.93900        1.11590
H         -2.54120        0.83190        1.42170
H         -3.28760        0.12860       -0.05020
H         -0.18470        1.53910       -1.39610
H         -1.23090        2.35120       -0.17670
H         -1.97410        1.51490       -1.58730
H          0.18470       -1.53910       -1.39610
H          1.97410       -1.51490       -1.58730
H          1.23090       -2.35120       -0.17670
H          2.44680        0.93900        1.11590
H          3.28760       -0.12860       -0.05020
H          2.54120       -0.83190        1.42170
12
nn03
C         -0.60660        0.48100       -0.61230
H         -0.58420        1.09650       -1.53320
H         -1.54180       -0.11350       -0.65870
N         -0.72100        1.39170        0.53760
C          0.60660       -0.48100       -0.61230
N          0.72100       -1.39170        0.53760
H          0.58420       -1.09650       -1.53320
H          1.54180        0.11350       -0.65870
H         -0.75610        0.83600        1.40390
H          0.13520        1.95980        0.60810
H          0.75610       -0.83600        1.40390
H         -0.13520       -1.95980        0.60810
18
nn04
N          0.62530        1.34810        0.27570
N         -0.01640       -1.41230       -0.32840
C          0.45300        2.50500        1.15630
C         -0.61150        0.96340       -0.42030
C         -0.37410       -0.31840       -1.22750
C          0.48260       -2.59070       -1.02970
H         -0.23360        2.23620        1.98020
H          0.03460        3.41020        0.65460
H          1.42550        2.77590        1.60340
H          1.33280        1.57760       -0.43670
H         -1.01190        1.76580       -1.08610
H         -1.38070        0.76280        0.35000
H         -1.29440       -0.58570       -1.78430
H          0.41030       -0.11450       -2.00640
H          0.70550       -1.04330        0.30630
H         -0.32830       -3.02840       -1.64300
H          1.34440       -2.39530       -1.71540
H          0.79360       -3.35440       -0.29520
24
nn05
C         -0.58370       -0.52330        1.13400
H         -0.50870       -1.02070        2.12610
H         -1.55240        0.01190        1.13460
N         -0.67330       -1.58170        0.12850
C          0.58370        0.52330        1.13400
N          0.67330        1.58170        0.12850
H          0.50870        1.02070        2.12610
H          1.55240       -0.01190        1.13460
C         -1.33320       -1.25230       -1.12400
H         -1.59590       -2.18830       -1.65410
H         -2.27180       -0.70800       -0.91510
H         -0.73080       -0.63200       -1.83290
C          1.33320        1.25230       -1.12400
H          1.59590        2.18830       -1.65410
H          2.27180        0.70800       -0.91510
H          0.73080        0.63200       -1.83290
C          0.53360       -2.37410       -0.04300
H          0.29100       -3.29480       -0.60670
H          1.35810       -1.85640       -0.59190
H          0.92340       -2.67560        0.94700
C         -0.53360        2.37410       -0.04300
H         -0.29100        3.29480       -0.60670
H         -1.35810        1.85640       -0.59190
H         -0.92340        2.67560        0.94700
22
nn06
N         -1.48410        0.33930        0.10250
N          1.48410       -0.33930        0.10250
C         -0.65970        0.16680       -1.03710
C         -1.51600       -0.80390        1.02450
C          2.81310       -0.86690       -0.19190
C          0.65970       -0.16680       -1.03710
C         -2.81310        0.86690       -0.19190
C          1.51600        0.80390        1.02450
H         -1.14390        0.32530       -2.01020
H         -0.48450       -1.13360        1.23410
H         -1.99820       -0.50030        1.97160
H         -2.07910       -1.66890        0.60400
H          2.72680       -1.78030       -0.80540
H          3.31980       -1.13580        0.75220
H          3.46450       -0.13950       -0.73450
H          1.14390       -0.32530       -2.01020
H         -2.72680        1.78030       -0.80540
H         -3.31980        1.13580        0.75220
H         -3.46450        0.13950       -0.73450
H          1.99820        0.50030        1.97160
H          2.07910        1.66890        0.60400
H          0.48450        1.13360        1.23410
20
nn07
C         -0.63570        0.28960        0.00960
C         -1.35930        1.45550       -0.32590
C         -2.75940        1.41860       -0.30470
C         -3.39590        0.22080        0.04790
C         -2.58840       -0.88770        0.35650
N         -1.24500       -0.87380        0.34270
H         -0.83360        2.36800       -0.62680
H         -3.34190        2.30940       -0.56960
H         -4.48790        0.14100        0.07910
H         -3.05010       -1.84670        0.63500
C          3.62090        0.22060       -0.03290
C          2.81350       -0.88660       -0.34590
N          1.47000       -0.87260       -0.33230
C          0.86060        0.28960        0.00500
C          1.58430        1.45400        0.34530
C          2.98430        1.41720        0.32400
H          4.71290        0.14100       -0.06410
H          3.27460       -1.84380       -0.62770
H          1.05830        2.36640        0.64940
H          3.56680        2.30710        0.59260
22
nn08
N          0.00000        1.38230        1.55560
N          0.00000       -1.38230        1.55560
C          0.00000        3.49930        0.35500
C          0.00000        2.84220       -0.86790
C          0.00000        1.42240       -0.89930
C          0.00000        0.73100        0.36020
C          0.00000        2.71550        1.53580
C          0.00000        0.68650       -2.13460
C          0.00000       -0.68650       -2.13460
C          0.00000       -0.73100        0.36020
C          0.00000       -2.71550        1.53580
C          0.00000       -3.49930        0.35500
C          0.00000       -2.84220       -0.86790
C          0.00000       -1.42240       -0.89930
H          0.00000        4.59290        0.41530
H          0.00000        3.39980       -1.81290
H          0.00000        3.20820        2.51840
H          0.00000        1.24560       -3.07850
H          0.00000       -1.24560       -3.07850
H          0.00000       -3.20820        2.51840
H          0.00000       -4.59290        0.41530
H          0.00000       -3.39980       -1.81290
22
nn09
N         -1.09020        1.72750        0.04330
N         -0.75290       -1.72980        1.17870
C         -1.46970        0.58480        0.88370
C         -1.00190        1.34660       -1.36880
C          0.20970       -2.65670        1.36310
C         -0.35710       -0.44580        1.03100
C         -2.00900        2.85160        0.22150
C          0.99610       -0.05350        1.05550
C          1.98050       -1.03240        1.23800
C          1.58180       -2.36850        1.39930
H         -1.71090        0.97960        1.89160
H         -2.38530        0.05630        0.52560
H         -0.28150        0.51920       -1.48800
H         -1.98200        1.01600       -1.79310
H         -0.64200        2.20640       -1.96170
H         -0.14400       -3.69060        1.48010
H         -2.02010        3.16010        1.28230
H         -1.66240        3.70880       -0.38330
H         -3.05980        2.62050       -0.08350
H          1.24150        1.00450        0.91650
H          3.04210       -0.75860        1.25600
H          2.31460       -3.16980        1.54470
17
nn10
N         -0.09860        1.32310       -0.86340
N          1.36770       -1.65830        0.48930
C         -2.52700        1.26690       -0.87580
C         -1.29280        1.88510       -1.13120
C         -0.11240        0.08320       -0.31280
C         -1.29800       -0.62230       -0.01850
C         -2.52510       -0.01790       -0.30560
C          1.22300       -0.49460       -0.03640
C          2.72420       -2.12910        0.71110
H         -3.46370        1.78040       -1.11820
H         -1.25580        2.88900       -1.57600
H         -1.21980       -1.61990        0.42470
H         -3.46690       -0.53610       -0.09050
H          2.07130        0.16600       -0.31850
H          2.84900       -2.38120        1.78090
H          3.51380       -1.40390        0.41460
H          2.87400       -3.06950        0.14640
24
nn11
N          0.02340        0.82750       -2.98110
N          0.12400       -0.18410        0.45690
C          1.91230       -0.01150       -4.25590
C          0.71340        0.70920       -4.12860
C          0.53300        0.20430       -1.88760
C          1.73060       -0.54480       -1.91100
C          2.42810       -0.65150       -3.11660
C         -0.25570        0.36210       -0.65360
C         -0.60880       -0.04990        1.65290
C         -1.81760        0.67320        1.81820
C         -2.44470        0.72570        3.06710
C         -1.88680        0.06300        4.17630
C         -0.69080       -0.65570        4.02450
C         -0.06010       -0.71030        2.77530
H          2.42550       -0.06800       -5.22170
H          0.28090        1.22200       -4.99830
H          2.07550       -1.01750       -0.98690
H          3.36100       -1.22470       -3.17080
H         -1.16910        0.97570       -0.78580
H         -2.26960        1.19680        0.96870
H         -3.37850        1.28870        3.17950
H         -2.38440        0.10900        5.15130
H         -0.24710       -1.17550        4.88110
H          0.87380       -1.26420        2.63090
34
nn12
N          1.42490        0.13140       -1.16470
N         -1.42490       -0.13140       -1.16470
C          0.75830       -0.12980        2.67160
C          1.41650        0.41400        1.38880
C          0.75670       -0.18410        0.11270
C         -0.75670        0.18410        0.11270
C         -1.41650       -0.41400        1.38880
C         -0.75830        0.12980        2.67160
C          2.78530       -0.38970       -1.24670
C          1.35350        1.52760       -1.58720
C         -1.35350       -1.52760       -1.58720
C         -2.78530        0.38970       -1.24670
H          1.22960        0.32000        3.56630
H          0.94120       -1.22230        2.73660
H          1.33220        1.51940        1.36780
H          2.49750        0.17940        1.39360
H          0.82850       -1.28970        0.21070
H         -0.82850        1.28970        0.21070
H         -1.33220       -1.51940        1.36780
H         -2.49750       -0.17940        1.39360
H         -1.22960       -0.32000        3.56630
H         -0.94120        1.22230        2.73660
H          2.79360       -1.45590       -0.95310
H          3.53290        0.14470       -0.61010
H          3.13720       -0.32100       -2.29330
H          0.29830        1.83690       -1.66110
H          1.89980        2.24110       -0.92270
H          1.79660        1.61410       -2.59670
H         -0.29830       -1.83690       -1.66110
H         -1.79660       -1.61410       -2.59670
H         -1.89980       -2.24110       -0.92270
H         -2.79360        1.45590       -0.95310
H         -3.13720        0.32100       -2.29330
H         -3.53290       -0.14470       -0.61010
19
nn13
N         -0.11890        1.40680       -0.80800
N          0.04400       -1.58510        1.06390
C         -0.25330       -0.05620       -0.82100
C         -0.59450        2.00040       -2.05670
C          0.91410       -2.15490        2.08450
C          0.54510       -0.68950        0.29720
C         -0.80270        1.99530        0.34510
H         -1.30970       -0.41200       -0.75920
H          0.16140       -0.41700       -1.78500
H         -0.02710        1.58370       -2.90830
H         -1.68320        1.82790       -2.24750
H         -0.42490        3.09210       -2.03290
H          0.44590       -2.01650        3.07710
H          0.99120       -3.24610        1.92070
H          1.94100       -1.72440        2.10750
H          1.59400       -0.32380        0.39750
H         -0.41400        1.55250        1.27840
H         -0.61090        3.08290        0.37170
H         -1.90980        1.83680        0.32740
14
nn14
N         -1.28440       -1.33260       -0.00480
N          1.28440        1.33260       -0.00480
C         -0.72210       -0.16920       -0.01000
C          0.72210        0.16920       -0.01000
C         -0.51470       -2.56870        0.01290
C          0.51470        2.56870        0.01290
H         -1.42580        0.67870       -0.02110
H          1.42580       -0.67870       -0.02110
H         -0.83200       -3.14980        0.89910
H         -0.81410       -3.16550       -0.86940
H          0.58990       -2.48900        0.02350
H          0.83200        3.14980        0.89910
H          0.81410        3.16550       -0.86940
H         -0.58990        2.48900        0.02350
28
nn15
C         -1.18320        0.92700       -0.95190
C         -2.34840        0.65480       -0.21840
C         -2.25700       -0.06680        0.97590
C         -1.00700       -0.54300        1.40130
C          0.17530       -0.31150        0.66600
C          0.08840        0.48470       -0.53170
N          1.26080        0.79180       -1.28480
N          1.43200       -0.81840        1.11240
C          2.11220       -1.73000        0.17930
C          1.50390       -1.29960        2.48640
C          1.06580        1.28880       -2.64170
C          2.28120        1.57050       -0.56670
H         -1.25920        1.53180       -1.86070
H         -3.31490        1.02550       -0.57770
H         -3.15100       -0.28220        1.57160
H         -0.95480       -1.14570        2.31300
H          2.10870       -1.28490       -0.82770
H          1.62240       -2.72860        0.13970
H          3.15890       -1.87000        0.50610
H          1.09280       -0.54170        3.17400
H          0.96510       -2.26130        2.65790
H          2.56580       -1.46470        2.74300
H          0.37380        0.62920       -3.19180
H          2.04160        1.28190       -3.16020
H          0.67030        2.33140       -2.68930
H          2.46160        1.11270        0.41860
H          3.22260        1.55690       -1.14600
H          1.97440        2.63140       -0.42500
28
nn16
N          1.43780        0.44990       -3.45440
N         -1.43760        0.25600       -1.37970
C          0.72040        0.43470       -2.37260
C         -0.72410        0.26580       -2.46380
H          1.13010        0.56510       -1.35080
H         -1.13770        0.13090       -3.48330
C          5.64760        0.83840       -3.36070
C          4.88870        1.36500       -4.42020
C          3.49770        1.21080       -4.43410
C          2.83690        0.55930       -3.36610
C          3.60990        0.02080       -2.30760
C          5.00330        0.15740       -2.31330
H          6.73830        0.94240       -3.35900
H          5.38590        1.88660       -5.24560
H          2.88960        1.60140       -5.25650
H          3.11740       -0.53750       -1.50370
H          5.59280       -0.27790       -1.49820
C         -5.64780       -0.11510       -1.45750
C         -5.00590        0.58820       -2.49170
C         -3.61140        0.71490       -2.50280
C         -2.83710        0.14540       -1.46160
C         -3.49370       -0.52700       -0.40490
C         -4.88550       -0.67300       -0.41620
H         -6.73910       -0.21170       -1.45300
H         -5.59740        1.04760       -3.29190
H         -3.11710        1.29260       -3.29150
H         -2.88470       -0.94300        0.40420
H         -5.38130       -1.21200        0.39890
42
nn17
N          1.36590        0.15800       -1.45170
N         -1.36630        0.13420       -1.45220
C          3.49010        0.10870       -2.63150
C          2.86900        0.06400       -3.88220
C          1.43500        0.11070       -3.91080
C          0.73300        0.12890       -2.65650
C          2.69880        0.16350       -1.46200
C          0.68710        0.19200       -5.13480
C         -0.68540        0.18520       -5.13520
C         -0.73260        0.11840       -2.65670
C         -2.69930        0.12120       -1.46330
C         -3.48930        0.06290       -2.63310
C         -2.86760        0.03070       -3.88410
C         -1.43370        0.09370       -3.91170
H          4.58250        0.06760       -2.55630
H          3.18680        0.19530       -0.47710
H          1.23010        0.28510       -6.08010
H         -1.22820        0.27510       -6.08100
H         -3.18800        0.14030       -0.47840
H         -4.58090        0.00580       -2.55820
C          5.30850       -0.25760       -7.43500
C          5.56870        0.74170       -6.48390
C          4.76950        0.84800       -5.33650
C          3.69160       -0.03930       -5.12080
C          3.44320       -1.04450       -6.08430
C          4.24550       -1.15180       -7.22920
H          5.93150       -0.33970       -8.33270
H          6.39330        1.44690       -6.63860
H          4.96510        1.63860       -4.60340
H          2.62650       -1.75560       -5.91970
H          4.04280       -1.94170       -7.96150
C         -5.31110       -0.29470       -7.43340
C         -5.59220        0.68160       -6.46420
C         -4.79160        0.78860       -5.31810
C         -3.68980       -0.07410       -5.12190
C         -3.42050       -1.05600       -6.10350
C         -4.22520       -1.16530       -7.24660
H         -5.93590       -0.37790       -8.32980
H         -6.43470        1.36840       -6.60390
H         -5.00270        1.56270       -4.57160
H         -2.58840       -1.75230       -5.95280
H         -4.00580       -1.93860       -7.99180
34
nn18
N          1.36000        0.00190       -1.45720
N         -1.36720       -0.00240       -1.46220
C          3.51360        0.00070       -2.61910
C          2.88360       -0.00590       -3.87360
C          1.45060       -0.00870       -3.90830
C          0.73170       -0.00450       -2.66280
C          2.69080        0.00410       -1.46300
C          0.69000       -0.01560       -5.12820
C         -0.68320       -0.01820       -5.13050
C         -0.73490       -0.00700       -2.66680
C         -2.69650       -0.00470       -1.47470
C         -3.51810       -0.01170       -2.63380
C         -2.88690       -0.01650       -3.88560
C         -1.45020       -0.01400       -3.91360
H          3.17420        0.00930       -0.47310
H          1.21030       -0.01910       -6.09090
H         -1.19740       -0.02350       -6.09610
H         -3.18300       -0.00080       -0.48620
C          5.01750        0.00420       -2.47080
H          5.30650        0.00940       -1.40570
H          5.48040       -0.88490       -2.94040
H          5.47690        0.89100       -2.94810
C          3.73680       -0.00970       -5.12430
H          3.15130       -0.01450       -6.05520
H          4.39680        0.87790       -5.15170
H          4.39960       -0.89540       -5.14440
C         -3.72150       -0.02410       -5.15300
H         -3.11540       -0.02750       -6.07010
H         -4.37620       -0.91420       -5.19120
H         -4.37920        0.86340       -5.19990
C         -5.02060       -0.01340       -2.44520
H         -5.57280       -0.01880       -3.39740
H         -5.34330       -0.89890       -1.86590
H         -5.34640        0.87640       -1.87420
28
nn19
N          1.38260        0.00160       -1.44330
N         -1.38230       -0.00180       -1.44230
C          3.49320       -0.00090       -2.63550
C          2.83960       -0.00710       -3.85910
C          1.42130       -0.00910       -3.89600
C          0.73170       -0.00450       -2.63670
C          2.72160        0.00330       -1.43990
C          0.68610       -0.01570       -5.13110
C         -0.68590       -0.01760       -5.13070
C         -0.73190       -0.00640       -2.63570
C         -2.72140       -0.00350       -1.43930
C         -3.49270       -0.01010       -2.63510
C         -2.83920       -0.01480       -3.85870
C         -1.42110       -0.01310       -3.89530
H          4.58770        0.00080       -2.58240
H          3.40300       -0.01050       -4.80070
H          1.24490       -0.01920       -6.07550
H         -1.24490       -0.02260       -6.07490
H         -4.58720       -0.01150       -2.58220
H         -3.40230       -0.02000       -4.80040
C         -3.39180        0.00180       -0.08120
H         -4.49130        0.00000       -0.16560
H         -3.08020       -0.88220        0.50180
H         -3.08240        0.89160        0.49390
C          3.39150        0.01010       -0.08150
H          4.49110        0.01060       -0.16540
H          3.08020        0.89940        0.49340
H          3.08160       -0.87440        0.50160
26
nn20
N          1.32640        0.03080       -1.45970
N         -1.32630       -0.08300       -3.93910
C          2.88620       -0.06580       -3.79320
C          1.49080       -0.07150       -3.87930
C          0.74720       -0.02210       -2.68200
C          2.67410        0.03580       -1.38230
C          3.49230       -0.01150       -2.52980
H          3.49850       -0.10290       -4.70200
H          0.95850       -0.11320       -4.83300
H          4.58320       -0.00530       -2.42770
C         -2.88500        0.03460       -1.60570
C         -1.48950        0.03690       -1.52030
C         -0.74650       -0.02360       -2.71740
C         -2.67420       -0.08500       -4.01580
C         -3.49170       -0.02720       -2.86830
H         -3.49670        0.08090       -0.69690
H         -0.95670        0.08290       -0.56710
H         -4.58270       -0.03040       -2.97000
C         -3.26650       -0.15320       -5.40740
H         -4.36930       -0.14810       -5.38290
H         -2.92450        0.70340       -6.01580
H         -2.93080       -1.06920       -5.92630
C          3.26560        0.09510        0.01010
H          4.36840        0.09840       -0.01410
H          2.92280        1.00340        0.53770
H          2.92990       -0.77000        0.61010
26
nn21
N          1.31180       -0.08550       -1.44090
N         -1.31140        0.06270       -3.96100
C          2.90890        0.04270       -3.79280
C          1.50410        0.04820       -3.85830
C          0.74670       -0.01590       -2.67330
C          2.65360       -0.09030       -1.38570
C          3.48910       -0.02890       -2.51290
H          0.97340        0.10270       -4.81420
H          3.09120       -0.14670       -0.37890
H          4.57890       -0.03740       -2.39250
C         -2.90860       -0.08630       -1.61040
C         -1.50380       -0.08850       -1.54460
C         -0.74630       -0.01300       -2.72900
C         -2.65320        0.06430       -4.01640
C         -3.48880       -0.00700       -2.88990
H         -0.97310       -0.14670       -0.58890
H         -3.09080        0.12670       -5.02290
H         -4.57850       -0.00110       -3.01050
C          3.75060        0.11050       -5.04810
H          4.82920        0.09620       -4.81580
H          3.53410       -0.74180       -5.71820
H          3.53660        1.03150       -5.62110
C         -3.75020       -0.16620       -0.35580
H         -4.82880       -0.15090       -0.58800
H         -3.53530       -1.09230        0.20870
H         -3.53450        0.68010        0.32220
16
nn22
N          1.55870       -0.39920       -1.49360
N         -0.88760        0.63320       -4.09810
C         -0.36630        0.16730       -2.95810
C          1.04010        0.05780       -2.63850
H         -1.15850       -0.56700       -1.13230
N         -1.34470       -0.20380       -2.06650
H          1.83760        0.82010       -4.45090
N          2.02080        0.42840       -3.52780
C         -2.25460        0.55730       -3.91870
C          2.92610       -0.30980       -1.66390
C          3.23950        0.20230       -2.91440
C         -2.56490        0.04310       -2.66810
H         -3.50860       -0.16190       -2.16660
H         -2.94610        0.87800       -4.69850
H          4.18440        0.41990       -3.40840
H          3.61550       -0.61570       -0.87630
28
nn23
N          1.76050        0.73610       -3.56180
H          2.35120        1.44820       -3.11320
N         -0.79510       -1.55880       -2.04210
H         -0.01260       -2.04040       -1.57740
C         -0.48140        2.06930       -1.96050
C          0.56030        1.06760       -1.42470
C          1.00880        0.04900       -2.49710
C         -0.22260       -0.69450       -3.09350
C         -1.25840        0.32200       -3.62420
C         -1.69890        1.32660       -2.54320
C          2.62500       -0.14200       -4.35420
C         -1.71790       -2.57670       -2.54850
H         -0.02110        2.69520       -2.74930
H         -0.79480        2.75240       -1.14780
H          1.45120        1.59810       -1.02880
H          0.12310        0.50120       -0.58220
H          1.65310       -0.72400       -1.99610
H          0.12530       -1.31040       -3.96100
H         -2.13310       -0.21030       -4.04370
H         -0.78010        0.86340       -4.46200
H         -2.21890        0.78240       -1.73180
H         -2.42200        2.04810       -2.96950
H          3.30590       -0.78590       -3.74500
H          2.01470       -0.81200       -4.98510
H          3.24320        0.47370       -5.03070
H         -2.65490       -2.10420       -2.89280
H         -1.31480       -3.17900       -3.39970
H         -1.98010       -3.26850       -1.72880
28
nn24
N          1.29300       -1.13290       -3.28710
H          0.87960       -2.00330       -3.65020
C          2.60450       -1.45520       -2.72110
H          2.56340       -2.06680       -1.78630
H          3.15550       -0.52770       -2.48470
H          3.19730       -2.00820       -3.47070
N         -2.10010       -0.31120       -1.90190
H         -2.96840       -0.06820       -2.39630
C          0.56910        1.84240       -3.15630
C          0.69620        0.89480       -1.94880
C          0.34290       -0.56560       -2.30930
C         -1.08750       -0.64050       -2.92020
C         -1.21470        0.32300       -4.12200
C         -0.84830        1.77460       -3.75600
C         -2.39490       -1.40170       -0.96900
H          1.30750        1.55000       -3.92700
H          0.80810        2.87890       -2.85050
H          1.71410        0.94460       -1.51770
H         -0.00500        1.21020       -1.15330
H          0.35240       -1.16190       -1.36210
H         -1.23370       -1.68970       -3.29640
H         -0.53530       -0.03600       -4.91650
H         -2.24560        0.26650       -4.52910
H         -1.57740        2.16520       -3.02000
H         -0.92120        2.41630       -4.65500
H         -1.53470       -1.57520       -0.29860
H         -3.25230       -1.11420       -0.33580
H         -2.63460       -2.37520       -1.46330
70
nn25
N          1.55610       -0.69150       -1.25320
N         -1.56750        0.72550       -2.03880
C          0.72090        0.21620       -1.64870
C         -0.72980       -0.18410       -1.65450
C          1.06740        1.62330       -2.08460
H          0.87270        1.75010       -3.16500
H          2.12690        1.84430       -1.88280
H          0.42000        2.35410       -1.57210
C         -1.07600       -1.58960       -1.21340
H         -2.16600       -1.71050       -1.11650
H         -0.57770       -1.82810       -0.25920
H         -0.69670       -2.32450       -1.94660
C          5.75960       -0.26460       -1.04110
C          4.97440       -0.19060        0.11680
C          3.57570       -0.31250        0.05910
C          2.95830       -0.47950       -1.21450
C          3.74390       -0.57470       -2.40090
C          5.14200       -0.46650       -2.28130
H          6.84970       -0.17090       -0.97630
H          5.45800       -0.03800        1.08940
C          2.73840       -0.25630        1.33870
C          3.17790       -1.33100        2.35850
H          4.21240       -1.16110        2.70920
H          3.13460       -2.34130        1.91570
H          2.51910       -1.31540        3.24630
H          1.69360       -0.47900        1.05670
C          2.76270        1.15350        1.97310
H          2.11680        1.19100        2.86990
H          2.40810        1.92130        1.26280
H          3.78610        1.43400        2.28430
C          3.12200       -0.84430       -3.77390
C          3.50880        0.23140       -4.81390
H          3.23650        1.24420       -4.46860
H          2.99270        0.04500       -5.77380
H          4.59520        0.22860       -5.01740
H          2.02360       -0.81860       -3.66490
C          3.49460       -2.25800       -4.27970
H          3.17910       -3.03430       -3.56090
H          4.58660       -2.35530       -4.42220
H          3.00770       -2.46730       -5.25040
H          5.76040       -0.54040       -3.18430
C         -5.76350        0.25700       -2.29330
C         -5.18310        0.91060       -1.19800
C         -3.78970        1.05880       -1.08930
C         -2.96660        0.49650       -2.10710
C         -3.54080       -0.15280       -3.23890
C         -4.94330       -0.25610       -3.30560
H         -6.85250        0.15420       -2.36060
H         -5.82680        1.31920       -0.40940
C         -3.17480        1.80340        0.09810
C         -3.35350        1.01800        1.41800
H         -2.91600        0.00630        1.34760
H         -4.42360        0.90210        1.67160
H         -2.86380        1.54550        2.25770
C         -3.73070        3.23940        0.22730
H         -3.22210        3.77840        1.04800
H         -4.81330        3.24040        0.45030
H         -3.57830        3.81050       -0.70520
H         -2.09040        1.88970       -0.09550
C         -2.68120       -0.68290       -4.38940
C         -2.91210        0.14290       -5.67680
H         -3.95830        0.05760       -6.02380
H         -2.25570       -0.21300       -6.49270
H         -2.70070        1.21300       -5.50610
C         -2.91450       -2.18770       -4.65020
H         -2.73230       -2.78800       -3.74140
H         -2.23750       -2.55270       -5.44450
H         -3.95030       -2.38760       -4.98060
H         -1.62070       -0.55650       -4.10920
H         -5.40050       -0.75230       -4.17040
30
nn26
N         -0.04060       -0.00160        0.05440
N          0.03720        0.04370        2.93660
C          1.24010       -0.01270        0.79570
H          1.47320        1.05580        0.97490
C          1.09320       -0.66900        2.19320
H          0.83660       -1.74250        2.03360
C         -0.41310       -0.66020        4.14240
H          0.36230       -0.61060        4.92770
H         -0.66260       -1.73670        3.98170
H         -1.31110       -0.15450        4.53950
H         -0.76550        0.11600        2.29660
C         -0.68760       -1.12520       -0.41880
C         -1.92060       -0.84240       -1.28410
H         -1.73310       -1.21770       -2.30530
H         -2.20420        0.22290       -1.34570
H         -2.77210       -1.41610       -0.88130
H         -0.35980        0.90060       -0.29560
C          2.44220       -0.58950        2.93870
H          2.35210       -1.08100        3.92540
H          2.66720        0.47850        3.13580
C          3.58670       -1.23540        2.13450
H          3.38660       -2.31930        2.01430
H          4.53740       -1.14950        2.69410
C          3.71960       -0.58630        0.74450
H          4.02940        0.47270        0.86480
H          4.51480       -1.08230        0.15640
C          2.38540       -0.64830       -0.02370
H          2.11730       -1.69780       -0.24180
H          2.46840       -0.12410       -0.99500
O         -0.32520       -2.27940       -0.16220
24
nn27
N          0.31660        0.07380        0.79390
C          1.47450        0.32950       -0.07910
H          2.40850        0.44390        0.53430
C          1.72400       -0.88770       -1.01760
H          1.77210       -1.79700       -0.36600
N          3.00880       -0.67730       -1.71090
H          3.70600       -0.41940       -0.99790
C          3.50140       -1.86180       -2.41800
H          2.87350       -2.06420       -3.30320
H          3.51810       -2.79210       -1.79930
H          4.52670       -1.66870       -2.77790
C          0.60200       -0.78380        1.94780
H         -0.27750       -0.80010        2.61410
H          1.48890       -0.46300        2.54610
H          0.78430       -1.82220        1.61930
H         -0.02650        0.97890        1.13810
C          0.57650       -1.09900       -2.01630
H          0.64520       -2.08220       -2.51250
H          0.59100       -0.31950       -2.79860
H         -0.38350       -1.05150       -1.47530
C          1.25820        1.63720       -0.85600
H          0.27570        1.63080       -1.36030
H          2.04360        1.75860       -1.61940
H          1.28840        2.50860       -0.17590
38
nn28
N         -0.80300        0.06010        0.20330
C          0.46700        0.12930       -0.55700
H          1.27750       -0.00840        0.18540
C          0.53250       -1.10820       -1.51380
H         -0.27690       -0.97580       -2.28080
N          0.32410       -2.30370       -0.69510
H         -0.41790       -2.05660       -0.02270
C         -0.04780       -3.48470       -1.47250
H          0.78930       -3.77530       -2.13270
H         -0.94810       -3.34360       -2.11950
H         -0.24490       -4.32640       -0.78600
H         -1.57500        0.28680       -0.43990
C          4.36560       -1.22250       -3.57240
H          5.33500       -1.24410       -4.08360
C          4.25000       -1.69680       -2.25520
H          5.13060       -2.09350       -1.73590
C          3.00900       -1.67120       -1.60230
H          2.89620       -2.06230       -0.58490
C          1.86600       -1.16800       -2.25480
C          1.98910       -0.70510       -3.57770
H          1.10400       -0.31640       -4.09620
C          3.22990       -0.72840       -4.23310
H          3.30820       -0.36260       -5.26350
C         -0.85500        0.98310        1.34600
H         -0.08140        0.69070        2.07900
H         -0.68940        2.05090        1.08360
H         -1.83840        0.89030        1.83840
C          1.08390        3.93960       -2.58720
H          1.23650        4.89900       -3.09440
C          2.02870        3.46990       -1.66290
H          2.92490        4.06160       -1.44330
C          1.82990        2.23980       -1.01640
H          2.57560        1.87310       -0.30020
C          0.69040        1.45670       -1.28030
C         -0.25340        1.94350       -2.20970
H         -1.15250        1.35460       -2.43610
C         -0.06000        3.17110       -2.85930
H         -0.80300        3.52860       -3.58190
60
nn29
N          0.05560       -0.26730       -0.06380
N         -0.02130        0.32080        2.53820
C          1.38510       -0.09370        0.52220
H          1.73830        0.93870        0.31860
C          1.24400       -0.29370        2.07260
H          1.12860       -1.38100        2.25190
C         -0.36290       -0.02150        3.92670
H         -0.53150       -1.11170        3.99580
H         -1.30490        0.48500        4.19900
H          0.41620        0.25150        4.67040
H          0.05890        1.34470        2.45680
C         -0.19790        0.12620       -1.35410
C         -1.68670        0.03330       -1.76350
H         -2.26770       -0.29450       -0.88070
H         -0.69450       -0.26280        0.64050
O          0.69850        0.50400       -2.12220
C         -3.28980        3.92350       -2.90470
H         -3.70220        4.89670       -3.19500
C         -3.85800        3.20380       -1.84330
H         -4.71680        3.61140       -1.29700
C         -3.32640        1.95720       -1.47710
H         -3.77520        1.39790       -0.64570
C         -2.22720        1.41010       -2.16600
C         -1.66230        2.14010       -3.23110
H         -0.79500        1.73190       -3.75680
C         -2.18880        3.38780       -3.59290
H         -1.73540        3.94520       -4.42100
C         -2.50270       -2.91060       -4.87980
H         -2.72550       -3.64510       -5.66260
C         -3.42830       -2.67000       -3.85260
H         -4.37860       -3.21650       -3.82680
C         -3.13850       -1.73080       -2.85300
H         -3.86820       -1.54440       -2.05430
C         -1.92490       -1.01430       -2.86180
C         -1.00040       -1.26170       -3.89570
H         -0.04680       -0.72500       -3.89820
C         -1.29010       -2.20530       -4.89410
H         -0.55730       -2.39020       -5.68850
C          4.79620        1.06480        4.20630
H          5.68650        1.40730        4.74510
C          4.45940       -0.29720        4.18940
H          5.08710       -1.02620        4.71460
C          3.31750       -0.73230        3.49820
H          3.06330       -1.79930        3.47990
C          2.49560        0.18070        2.81150
C          2.84480        1.54740        2.83570
H          2.22420        2.28210        2.30510
C          3.98350        1.98710        3.52590
H          4.23850        3.05310        3.52990
C          4.32850       -2.90090       -1.01530
H          5.07210       -3.61160       -1.39390
C          3.02360       -3.33170       -0.72600
H          2.74280       -4.38020       -0.88070
C          2.07250       -2.42090       -0.24510
H          1.04700       -2.75190       -0.04230
C          2.41000       -1.06730       -0.05310
C          3.71680       -0.64310       -0.34900
H          3.98450        0.41100       -0.21090
C          4.67180       -1.55340       -0.82620
H          5.68540       -1.20620       -1.05770
25
nn30
N         -0.02780       -0.02530        0.01800
N          0.05690        0.02330        3.77440
C          0.61290       -0.00140        1.35120
H          1.11170        0.97440        1.56030
C         -0.49200       -0.21390        2.42530
H         -1.31990        0.51080        2.20170
H         -0.57770       -0.42400        4.44860
C          0.17880        1.43820        4.13490
H         -0.75520        2.03300        3.98150
H          0.97630        1.91790        3.54030
H          0.46940        1.51820        5.19720
H          0.68990        0.15240       -0.69750
H         -0.68800        0.76190       -0.04940
C          1.09330       -2.52200        1.35070
H          1.89740       -3.27550        1.45480
H          0.63850       -2.66450        0.35220
C          1.68900       -1.10410        1.44040
H          2.20950       -0.98110        2.40850
H          2.44440       -0.94580        0.64390
C         -1.07050       -1.64350        2.33320
H         -1.58740       -1.73320        1.36100
H         -1.83820       -1.77940        3.12310
C          0.01820       -2.72990        2.43440
H          0.49140       -2.68920        3.43470
H         -0.44210       -3.73170        2.33530
27
nn31
N         -2.19480        0.82920       -1.13330
C         -0.78040        0.43080       -1.14950
C         -0.25960       -0.05150        0.21590
C          1.11300       -0.73280        0.07400
N          1.79430       -0.95820        1.35640
C         -2.68790        1.04060       -2.49350
C         -2.42720        2.02060       -0.31640
C          1.09370       -1.93140        2.19470
C          3.17870       -1.37590        1.14020
H         -0.68780       -0.39810       -1.87900
H         -0.12320        1.25770       -1.52850
H         -1.00730       -0.74630        0.64090
H         -0.15050        0.79300        0.92130
H          0.99780       -1.68710       -0.50520
H          1.77320       -0.08030       -0.53120
H         -2.55450        0.11730       -3.08550
H         -3.76590        1.28060       -2.46330
H         -2.16780        1.87260       -3.03310
H         -2.13660        1.83100        0.73020
H         -3.50290        2.27050       -0.33260
H         -1.86090        2.91810       -0.67500
H          0.07780       -1.57370        2.43080
H          1.00230       -2.94010        1.71630
H          1.64170       -2.05620        3.14550
H          3.71140       -0.60830        0.55060
H          3.27170       -2.35130        0.59790
H          3.68970       -1.48190        2.11390
27
nn32
N          1.47800       -0.42280       -1.17940
N         -1.92740       -0.58030       -2.63530
C         -1.02330        0.30160       -2.48650
C          1.47360        0.10730       -2.33470
C         -3.02540       -0.22050       -1.71870
C          2.88480       -0.47380       -0.73910
C          3.68300        0.09500       -1.94990
C         -2.49310        1.03400       -0.96460
O         -1.23370        1.32700       -1.60950
O          2.66100        0.48980       -2.89440
H         -3.90490        0.03450       -2.32600
H          2.98950        0.18220        0.13560
H          4.28590        0.97560       -1.71140
H          4.32130       -0.65550       -2.43070
H         -3.13690        1.91370       -1.05320
H         -2.29600        0.83870        0.09590
C          0.28210        0.35570       -3.21950
H          0.26280       -0.39490       -4.01620
H          0.40520        1.33720       -3.69230
C         -3.38470       -1.38730       -0.79880
H         -4.20670       -1.11460       -0.12560
H         -3.69390       -2.25650       -1.38770
H         -2.51840       -1.67510       -0.19290
C          3.29550       -1.89160       -0.34040
H          4.33660       -1.91380        0.00440
H          2.65550       -2.26060        0.46680
H          3.19820       -2.57510       -1.19200
41
nn33
N          1.65710        0.15380       -1.33670
N         -1.63250        1.26210       -2.44200
C         -0.81790        0.34110       -2.77190
C          1.67300        0.28530       -2.60260
C         -2.73560        0.61190       -1.71410
C          3.04670       -0.07730       -0.91150
C          3.85050       -0.11030       -2.25420
C         -2.40560       -0.91480       -1.81330
O         -1.11210       -0.95120       -2.46260
O          2.85960        0.20440       -3.26460
H         -2.67930        0.93750       -0.66720
H          3.36570        0.77810       -0.30150
H          4.64570        0.63690       -2.31220
H          4.26140       -1.09900       -2.47800
H         -2.31330       -1.40640       -0.84200
H         -3.11670       -1.46500       -2.43680
C          0.48370        0.54300       -3.48860
H          0.54860       -0.12910       -4.35250
H          0.52190        1.57000       -3.86420
C         -6.69080        1.47660       -3.24270
C         -6.52050        1.03170       -1.93030
C         -5.23960        0.78050       -1.43840
C         -4.11250        0.96300       -2.24950
C         -4.29130        1.41100       -3.56240
C         -5.57190        1.66830       -4.05450
H         -7.68720        1.67800       -3.62690
H         -7.38440        0.88780       -1.28650
H         -5.11410        0.44500       -0.41050
H         -3.41910        1.57370       -4.18790
H         -5.69510        2.02370       -5.07440
C          3.60210       -3.72530        1.34520
C          4.51380       -2.67570        1.46820
C          4.31510       -1.49180        0.75740
C          3.20950       -1.34410       -0.08830
C          2.29680       -2.39890       -0.20400
C          2.49230       -3.58110        0.51120
H          3.75250       -4.64690        1.90120
H          5.37580       -2.77520        2.12270
H          5.02500       -0.67360        0.86500
H          1.42160       -2.27430       -0.83440
H          1.77260       -4.39070        0.41980
39
nn34
N          1.72030       -1.35080       -1.72320
N         -1.76410       -0.55600       -4.02380
C         -0.86620        0.06960       -3.37380
C          1.39250       -0.25260       -2.27770
C         -3.06470       -0.01360       -3.58610
C          2.51090       -1.00390       -0.52610
C          2.47680        0.55150       -0.48860
C         -2.69220        1.01160       -2.47530
O         -1.24200        1.01910       -2.47120
O          1.78300        0.92120       -1.70370
H         -3.51210        0.50910       -4.44320
H          1.99910       -1.41510        0.35340
H          1.91180        0.95120        0.35890
H          3.46680        1.01740       -0.50660
H         -3.03270        2.02900       -2.68370
H         -3.02930        0.72270       -1.47480
C          0.61780       -0.10710       -3.56070
H          0.76850       -0.99550       -4.17400
H          1.00490        0.76870       -4.09610
C         -4.04490       -1.13520       -3.17580
H         -4.14600       -1.76780       -4.06800
C          3.93100       -1.62070       -0.57020
H          4.46970       -1.20610        0.29650
C          3.86440       -3.14580       -0.40590
H          4.86840       -3.58620       -0.41690
H          3.38560       -3.42480        0.54070
H          3.28470       -3.59370       -1.22000
C          4.70280       -1.23950       -1.84230
H          5.72750       -1.62590       -1.79900
H          4.21810       -1.66380       -2.72800
H          4.76650       -0.15370       -1.98270
C         -5.42810       -0.55730       -2.84180
H         -6.14640       -1.35860       -2.63420
H         -5.39330        0.08560       -1.95220
H         -5.82500        0.04080       -3.67130
C         -3.50740       -2.02190       -2.04400
H         -4.18540       -2.86450       -1.86590
H         -2.52240       -2.42550       -2.29870
H         -3.41730       -1.47310       -1.09770
33
nn35
N          1.42130       -0.38060       -1.20420
N         -1.91150       -0.57740       -2.62790
C         -0.99950        0.30030       -2.49840
C          1.46140        0.13320       -2.36750
C         -2.97970       -0.23200       -1.67130
C          2.81160       -0.47010       -0.72070
C          3.66140        0.06270       -1.91020
C         -2.42370        1.00960       -0.91720
O         -1.18710        1.31270       -1.60010
O          2.68060        0.46880       -2.89290
H         -3.87810        0.03200       -2.24630
H          2.91020        0.18990        0.15170
H          4.27780        0.93170       -1.66390
H          4.29580       -0.70950       -2.36070
H         -3.06950        1.89080       -0.97050
H         -2.18990        0.79800        0.13260
C          0.28630        0.38030       -3.29660
C         -3.30930       -1.41210       -0.75780
H         -4.11090       -1.15090       -0.05600
H         -3.63510       -2.27300       -1.34990
H         -2.42460       -1.70710       -0.18260
C          3.16540       -1.89660       -0.29960
H          4.19390       -1.94900        0.07810
H          2.48900       -2.23930        0.48930
H          3.07330       -2.58320       -1.14930
C          0.40070        1.78560       -3.93770
H          0.40000        2.56970       -3.17600
H          1.32320        1.85950       -4.51910
H         -0.44980        1.95400       -4.60700
C          0.29910       -0.70560       -4.39480
H          1.24500       -0.66400       -4.94350
H          0.17740       -1.69970       -3.95800
H         -0.52620       -0.54110       -5.09330
47
nn36
N          1.28280       -0.26790       -1.26650
N         -1.85190       -0.65100       -2.77790
C         -1.01250        0.30470       -2.74070
C          1.41860        0.13940       -2.46610
C         -2.94650       -0.29900       -1.85270
C          2.62920       -0.33560       -0.67290
C          3.57630       -0.03970       -1.87890
C         -2.55130        1.12180       -1.33020
O         -1.29340        1.40400       -1.98480
O          2.67880        0.38380       -2.93230
H         -3.88400       -0.25580       -2.42040
H          2.70790        0.46440        0.07560
H          4.29400        0.76350       -1.69620
H          4.10750       -0.93410       -2.22100
H         -3.26320        1.90430       -1.60980
H         -2.38780        1.14750       -0.24960
C          0.30910        0.34930       -3.48110
C         -3.34800       -3.20510        1.32430
C         -4.47900       -2.76210        0.63920
C         -4.34850       -1.83330       -0.39600
C         -3.09210       -1.33340       -0.75030
C         -1.95820       -1.78500       -0.06000
C         -2.08790       -2.71540        0.96980
H         -3.44600       -3.93030        2.12850
H         -5.46280       -3.14050        0.90590
H         -5.23290       -1.49550       -0.93370
H         -0.97360       -1.41720       -0.34110
H         -1.20070       -3.06190        1.49430
C          3.59290       -4.10190        1.21960
C          4.16520       -2.91480        1.67820
C          3.82960       -1.70070        1.07800
C          2.92630       -1.65670        0.00980
C          2.35390       -2.85170       -0.44210
C          2.68400       -4.06590        0.16040
H          3.84930       -5.04850        1.68860
H          4.86830       -2.93200        2.50720
H          4.27120       -0.77630        1.44650
H          1.63590       -2.82290       -1.25640
H          2.22680       -4.98560       -0.19620
C          0.47890        1.72080       -4.17850
H          1.43730        1.75930       -4.70210
H         -0.32480        1.86270       -4.90890
H          0.43600        2.54060       -3.45710
C          0.37450       -0.79190       -4.52070
H          1.35290       -0.79080       -5.01010
H          0.20630       -1.76050       -4.04460
H         -0.40300       -0.65100       -5.27700
45
nn37
N          2.34330       -0.18520       -2.15350
N         -1.25070       -0.08780       -1.36140
C         -1.11000        0.00480       -2.62230
C          1.30800        0.49380       -2.44820
C         -2.69720       -0.14330       -1.08620
C          3.16730        0.64580       -1.25600
C          2.35410        1.96590       -1.11140
C         -3.35270       -0.09950       -2.49780
O         -2.23150        0.00170       -3.40690
O          1.18370        1.75290       -1.93530
H         -2.91520       -1.10350       -0.59920
H          3.22720        0.13390       -0.28640
H          2.01770        2.15900       -0.08920
H          2.87330        2.85320       -1.48760
H         -3.91090       -1.00660       -2.74670
H         -3.99830        0.76860       -2.66310
C          0.19780        0.07130       -3.39020
C         -3.12000        0.97510       -0.10590
H         -2.51970        0.80300        0.79800
C          4.61290        0.79090       -1.78640
H          4.98900       -0.23740       -1.87520
C          4.68600        1.42970       -3.18020
H          5.71640        1.41320       -3.55410
H          4.05840        0.88500       -3.89260
H          4.36170        2.47850       -3.16860
C          5.49900        1.53440       -0.77600
H          6.54030        1.56330       -1.11730
H          5.17340        2.57470       -0.64160
H          5.48290        1.04940        0.20770
C         -4.60280        0.84500        0.26970
H         -4.87960        1.58260        1.03160
H         -5.25520        1.01350       -0.59750
H         -4.82980       -0.15090        0.66990
C         -2.77660        2.38110       -0.61840
H         -3.00270        3.13240        0.14750
H         -1.71320        2.45430       -0.86740
H         -3.35660        2.64740       -1.51200
C          0.09280        1.11620       -4.53170
H          1.04190        1.15940       -5.07700
H         -0.69910        0.83430       -5.22920
H         -0.12300        2.11220       -4.13670
C          0.49080       -1.32690       -3.97540
H          1.42010       -1.30560       -4.55130
H          0.60650       -2.06580       -3.17870
H         -0.33040       -1.63020       -4.63210
30
nn38
N          2.11140       -2.36540       -0.27060
N         -2.11140        2.36540       -0.27060
C          1.70650       -0.96780       -0.05970
C          1.68850       -3.24060        0.82270
C         -1.68850        3.24060        0.82270
C         -1.70650        0.96780       -0.05970
C          0.18500       -0.74750       -0.10970
C         -0.18500        0.74750       -0.10970
C         -3.55750        2.46030       -0.46580
C          3.55750       -2.46030       -0.46580
H          2.11000       -0.56380        0.90680
H          2.17630       -0.37030       -0.86530
H          0.58930       -3.24630        0.90880
H          2.01820       -4.27340        0.61170
H          2.11200       -2.94180        1.81600
H         -0.58930        3.24630        0.90880
H         -2.11200        2.94180        1.81600
H         -2.01820        4.27340        0.61170
H         -2.11000        0.56380        0.90680
H         -2.17630        0.37030       -0.86530
H         -0.30190       -1.23940        0.75500
H         -0.21150       -1.23860       -1.01950
H          0.21150        1.23860       -1.01950
H          0.30190        1.23940        0.75500
H         -3.83410        3.50780       -0.68210
H         -4.15120        2.12720        0.42340
H         -3.85890        1.83740       -1.32690
H          3.85890       -1.83740       -1.32690
H          4.15120       -2.12720        0.42340
H          3.83410       -3.50780       -0.68210
28
nn39
N          1.36650       -0.12970       -1.88700
N         -1.30730        0.10230        1.59430
C         -0.00190        0.34840       -1.61750
C          1.91720       -0.84700       -0.73520
C         -1.19750       -1.19050        2.26970
C         -2.30370        0.06620        0.50440
C         -0.97350       -0.80060       -1.49740
C         -1.96590       -0.92900       -0.59340
C         -1.63920        1.15720        2.55010
C          2.24020        0.97570       -2.27330
H         -0.04640        0.99670       -0.71110
H         -0.29770        0.97250       -2.48740
H          1.25710       -1.69210       -0.47420
H          2.91380       -1.24760       -0.99460
H          2.02200       -0.20410        0.17340
H         -0.91450       -1.96680        1.53870
H         -2.14890       -1.50840        2.76760
H         -0.41050       -1.13580        3.04310
H         -3.32530       -0.16420        0.90130
H         -2.35730        1.09040        0.08760
H         -0.83820       -1.58690       -2.25510
H         -2.60620       -1.81960       -0.65630
H         -0.85980        1.20720        3.33180
H         -2.62520        1.00210        3.05760
H         -1.67300        2.13310        2.03240
H          1.83730        1.47330       -3.17440
H          2.36070        1.75100       -1.47490
H          3.24460        0.58390       -2.51680
34
nn40
N         -1.21090       -1.68370        0.88950
N          1.23080        1.87690        2.04100
C         -1.71040       -0.67600       -0.06450
C         -0.44690       -2.73780        0.22120
C          0.89830        2.52780        3.30670
C          0.03150        1.31110        1.39940
C         -0.60880        0.10080       -0.77290
C          0.22240        1.02680       -0.08880
C          2.25970        0.85330        2.24080
C         -2.31530       -2.25400        1.65910
C          1.19480        1.73860       -0.81570
C          1.37140        1.53380       -2.19210
C          0.55740        0.61540       -2.86970
C         -0.42510       -0.08740       -2.15670
H         -2.37360       -1.14340       -0.83630
H         -2.35040        0.02140        0.51130
H          0.39450       -2.29460       -0.33620
H         -0.03760       -3.43030        0.97830
H         -1.06330       -3.33570       -0.49700
H          0.16730        3.33760        3.13080
H          1.81070        2.97780        3.73870
H          0.46800        1.83100        4.06910
H         -0.31420        0.38250        1.90930
H         -0.78040        2.05990        1.50850
H          3.17350        1.32210        2.64900
H          2.51330        0.38750        1.27340
H          1.93950        0.04390        2.94240
H         -2.84750       -1.45160        2.20150
H         -3.06120       -2.79810        1.02630
H         -1.91770       -2.96710        2.40330
H          1.81850        2.45310       -0.26660
H          2.14280        2.09390       -2.73420
H          0.68440        0.44560       -3.94530
H         -1.06960       -0.80470       -2.68130
38
nn41
N          1.89460       -0.05210       -2.01650
N         -1.83480       -0.09590       -1.96400
H         -1.55680       -1.07400       -2.06820
H         -2.82280        0.00360       -1.72820
C         -1.38970        0.73590       -2.99240
H          2.89450       -0.06850       -1.81490
H          1.57640        0.86070       -2.34840
C          1.42440       -1.12570       -2.77240
C         -2.00540        2.01750       -3.15840
C         -1.55780        2.90030       -4.12070
C         -0.46870        2.56580       -4.97980
C          0.15970        1.27350       -4.82460
C         -0.31070        0.36260       -3.81670
C          0.32470       -0.98380       -3.64060
C         -0.17020       -2.13160       -4.35070
C          0.46500       -3.41820       -4.17590
C          1.58020       -3.51130       -3.29110
C          2.04400       -2.40560       -2.60750
C          0.00460        3.46250       -5.98000
C          1.24210        0.94720       -5.70010
C         -1.28120       -2.04970       -5.24720
C         -0.03030       -4.54780       -4.88820
C          1.06000        3.11440       -6.81030
C          1.67820        1.84370       -6.66550
C         -1.73820       -3.17020       -5.92660
C         -1.11270       -4.43300       -5.74860
H         -2.83820        2.29210       -2.49900
H         -2.04360        3.87650       -4.23760
H          2.06860       -4.48450       -3.15710
H          2.89350       -2.49450       -1.91910
H         -0.48520        4.43940       -6.08130
H          1.71950       -0.03350       -5.59980
H         -1.76360       -1.07760       -5.39650
H          0.46460       -5.51650       -4.74260
H          1.41590        3.81270       -7.57620
H          2.50850        1.56720       -7.32620
H         -2.58990       -3.07900       -6.61110
H         -1.48460       -5.30970       -6.29070
16
no_ch01
N          1.71610       -0.32970       -1.59690
O         -0.84520        1.15950       -1.30730
C          0.52940       -0.55970       -2.44830
C         -0.49730        0.65130       -2.47630
H          0.83570       -0.78090       -3.51210
H          0.02740       -1.47390       -2.05710
H         -1.34600        0.20630       -3.14010
H          0.00540        1.38200       -3.23570
C          2.12140        1.06860       -1.49910
H          2.90620        1.16370       -0.71760
H          2.54500        1.49320       -2.44960
H          1.20340        1.62200       -1.20410
C          2.80520       -1.21560       -1.92950
H          3.64020       -1.09310       -1.20500
H          2.46280       -2.27020       -1.88540
H          3.23640       -1.05820       -2.96160
12
no_ch02
N          0.40210        2.03170        0.00000
O         -0.16940       -2.83980        0.00000
C          0.41810       -1.72580        0.00000
C         -0.13990       -0.42050        0.00000
C          0.68410        0.73780        0.00000
C         -1.02030        2.33780        0.00000
H          1.56020       -1.71120        0.00000
H         -1.23530       -0.33620        0.00000
H          1.77500        0.51830        0.00000
H         -1.17240        3.43860        0.00000
H         -1.56720        1.93300        0.88910
H         -1.56720        1.93300       -0.88910
18
no_ch03
N          1.41740       -0.27490       -0.56230
C          2.76460       -0.79720       -0.46020
H          2.92450       -1.77580       -0.98500
H          3.00840       -0.97770        0.60860
H          3.56750       -0.12240       -0.85650
O         -0.59450        1.04250       -4.30600
C          0.98940        0.06690       -1.77360
C         -0.34030        0.58460       -1.92340
H         -0.89680        0.65410       -0.97900
C         -1.00910        1.01570       -3.10090
C          1.85920       -0.07050       -3.02450
H          1.29000        0.26760       -3.90800
H          2.18650       -1.12250       -3.16200
H          2.78820        0.52910       -2.92440
C         -2.46140        1.52830       -2.89350
H         -2.80660        1.50170       -1.84220
H         -3.15660        0.92330       -3.50950
H         -2.54150        2.56900       -3.26650
25
no_ch04
N          1.94890        0.10800       -1.17160
O         -1.49290        0.91160       -3.82480
C          0.96170        0.16160       -2.08050
C         -0.15250        0.99520       -1.80220
H         -0.12360        1.47100       -0.81310
C         -1.26560        1.30870       -2.64470
C          1.02130       -0.56390       -3.42350
H          0.48880       -1.53500       -3.38020
H          2.06530       -0.77070       -3.71940
H          0.48330        0.02880       -4.18090
C         -2.32480        2.25910       -2.02720
H         -2.42590        3.16060       -2.66260
H         -2.09610        2.57740       -0.99340
H         -3.31220        1.75800       -2.03420
C          5.17540       -2.65100       -0.90330
H          6.01510       -3.34980       -0.80110
C          5.32150       -1.28910       -0.56830
H          6.29000       -0.91830       -0.20280
C          4.25010       -0.40110       -0.68950
H          4.36050        0.65620       -0.41870
C          2.96630       -0.81610       -1.17100
C          2.84160       -2.20850       -1.49090
H          1.86610       -2.58800       -1.81290
C          3.91880       -3.09350       -1.35600
H          3.77270       -4.15490       -1.60470
21
no_ch05
C          0.52910       -0.39930        0.00000
C          1.83580        0.15670        0.00000
C          2.07340        1.52960        0.00000
C          0.95340        2.40370        0.00000
C         -0.35450        1.93500        0.00000
C         -0.65820        0.48480        0.00000
H          2.68790       -0.54390        0.00000
H          3.09570        1.92890        0.00000
H          1.12900        3.49300        0.00000
C         -1.54470        2.87050        0.00000
H         -2.45460        2.24300        0.00000
H         -1.56910        3.53230        0.89090
H         -1.56910        3.53230       -0.89090
O         -1.85100        0.06550        0.00000
C          0.45550       -1.84880        0.00000
N         -0.59830       -2.61370        0.00000
H          1.47860       -2.32160        0.00000
C         -0.30220       -4.04310        0.00000
H         -1.24580       -4.62390        0.00000
H          0.28200       -4.37180       -0.89290
H          0.28200       -4.37180        0.89290
28
no_ch06
N          1.35110        0.38580       -0.81500
O         -0.97050       -1.63860       -3.62140
C         -2.75950        1.53350       -3.66960
C         -2.02500        2.30420       -2.72220
C         -0.93400        1.72260       -2.08750
C         -0.53900        0.38640       -2.36140
C         -1.27640       -0.43950       -3.33560
C         -2.42310        0.22260       -3.97960
H         -3.62560        1.99230       -4.17510
H         -2.32080        3.33820       -2.50250
H         -0.34170        2.28290       -1.35090
C         -3.19560       -0.59900       -4.98080
H         -4.03810       -0.02820       -5.41680
H         -3.59330       -1.52360       -4.51710
H         -2.53890       -0.94900       -5.80200
C          0.59180       -0.21410       -1.70430
H          0.78720       -1.26060       -2.01240
C          4.67240       -1.46810        1.06980
C          4.83270       -0.77550       -0.14350
C          3.73350       -0.18810       -0.78380
C          2.42800       -0.27670       -0.23070
C          2.28210       -0.98170        0.99400
C          3.38600       -1.56600        1.62910
H          5.53510       -1.92520        1.56990
H          5.82880       -0.69570       -0.59990
H          3.85750        0.35350       -1.72870
H          1.27930       -1.05530        1.43040
H          3.24000       -2.11020        2.57220
25
no_ch07
N          1.03490       -0.75290       -1.24090
O          0.91410        1.72460       -4.60340
C         -2.61390        0.79060       -4.50390
C         -2.66190       -0.06480       -3.36160
C         -1.48980       -0.30020       -2.65290
C         -0.25180        0.28590       -3.03410
C         -0.16120        1.17610       -4.21630
C         -1.43150        1.38220       -4.91420
H         -3.53960        0.97930       -5.06980
H         -3.60850       -0.52790       -3.05540
H         -1.48180       -0.95470       -1.77080
H         -1.39940        2.03820       -5.79450
C          0.95000        0.04060       -2.29410
H          1.83930        0.56640       -2.69900
C          4.58230       -1.01530        1.08320
C          4.26810        0.18970        0.42800
C          3.11140        0.30340       -0.35290
C          2.21980       -0.79900       -0.51740
C          2.54370       -2.00010        0.17450
C          3.70380       -2.10750        0.94890
H          5.48770       -1.09830        1.69700
H          4.93250        1.05810        0.53500
H          2.86320        1.25680       -0.83280
H          1.85440       -2.84630        0.06950
H          3.92790       -3.05500        1.45780
17
no01
N          0.48380        1.05530        0.00000
O         -0.51150       -1.11050        0.00000
C         -0.16810        1.54670        1.21780
C         -0.16810        1.54670       -1.21780
C          0.71790       -0.35580        0.00000
C         -0.26670       -2.50530        0.00000
H         -0.14130        2.65130        1.22050
H          0.38910        1.18560        2.10060
H         -1.22650        1.22130        1.31680
H         -0.14130        2.65130       -1.22050
H         -1.22650        1.22130       -1.31680
H          0.38910        1.18560       -2.10060
H          1.31180       -0.62430       -0.90300
H          1.31180       -0.62430        0.90300
H         -1.24630       -3.01090        0.00000
H          0.30490       -2.83020        0.89920
H          0.30490       -2.83020       -0.89920
20
no02
N          0.30960       -0.18910       -1.37120
O         -0.85040        0.11690        1.52720
C          0.31650       -0.03670       -2.82610
C         -1.06210       -0.30580       -0.86120
C         -1.16080       -0.88090        0.55410
C          1.05430        0.90770       -0.74320
C         -0.94730       -0.39080        2.84820
H         -0.18750       -0.89890       -3.29950
H          1.36080       -0.00810       -3.18610
H         -0.18950        0.89740       -3.17980
H         -1.60150       -1.00480       -1.52830
H         -1.61920        0.66480       -0.89200
H         -2.19790       -1.25450        0.72320
H         -0.47050       -1.74910        0.64710
H          2.10300        0.88180       -1.09040
H          0.63190        1.91440       -0.99200
H          1.02840        0.79590        0.35080
H         -0.70710        0.43830        3.53390
H         -1.97330       -0.76040        3.07260
H         -0.23550       -1.22730        3.02650
15
no03
N         -0.85770       -0.02060        0.53830
O          2.32050        1.29140       -0.47480
C         -2.27820       -0.01940        0.18820
C         -0.05730        0.75390       -0.40690
C          1.31240        1.09280        0.18260
C         -0.34550       -1.38770        0.66620
H         -2.65080        1.01960        0.15000
H         -2.84590       -0.56060        0.96620
H         -2.49610       -0.50430       -0.79470
H         -0.56600        1.72530       -0.58230
H          0.08130        0.27520       -1.40620
H          1.30280        1.17310        1.30630
H         -0.91340       -1.92280        1.44730
H         -0.41730       -1.97440       -0.28260
H          0.71660       -1.36590        0.97030
15
no04
N         -0.33160       -1.00580        0.31310
O         -0.08960        2.16880       -1.13950
C         -0.87520        0.98350       -0.99340
C          1.27410        1.87650       -1.43290
C         -0.07940       -1.62550        1.62130
C         -0.57610        0.25130        0.29920
H         -1.92610        1.33220       -0.98720
H         -0.73780        0.28400       -1.84470
H          1.78480        2.84580       -1.55390
H          1.37300        1.29380       -2.37440
H          1.77080        1.30490       -0.62110
H          0.09210       -2.70700        1.49030
H         -0.93490       -1.49400        2.31270
H          0.81660       -1.19270        2.10830
H         -0.58230        0.89110        1.21300
18
no05
N         -1.45480       -0.23450       -0.08430
O          1.63480       -0.13770       -0.22910
C         -0.61380        0.42300       -0.99080
C         -0.91550       -0.66920        1.20260
C          2.79340        0.65160        0.03960
C          0.73820        0.49350       -1.07970
C         -2.80970        0.30290        0.01300
H         -1.15900        0.89650       -1.81600
H          0.06010       -1.15130        1.05350
H         -1.61720       -1.39050        1.65930
H         -0.77740        0.17760        1.91480
H          3.48270        0.01850        0.62150
H          2.54340        1.56150        0.62270
H          3.29470        0.96260       -0.90180
H          1.19240        1.00720       -1.93970
H         -3.20920        0.50180       -0.99690
H         -2.86750        1.24780        0.60260
H         -3.46440       -0.44260        0.49950
24
no06
C         -2.24770        0.49630       -0.10470
C         -2.43630        1.39380       -1.17240
C         -1.36840        1.69020       -2.02240
C         -0.11990        1.07700       -1.81880
C          0.10390        0.17120       -0.76140
C         -0.99650       -0.09810        0.11740
N          1.37570       -0.40210       -0.50630
O         -0.73060       -0.94160        1.17680
C          1.45220       -1.86890       -0.51680
C          2.51200        0.20020       -1.19200
C         -1.78790       -1.18680        2.10300
H         -3.08320        0.27980        0.56660
H         -3.41840        1.85580       -1.32220
H         -1.49690        2.39060       -2.85530
H          0.70030        1.30280       -2.50680
H          0.62930       -2.29040        0.07600
H          1.40890       -2.28500       -1.54970
H          2.40790       -2.18290       -0.05890
H          2.49960        1.29440       -1.05420
H          2.54910       -0.01780       -2.28640
H          3.44020       -0.19590       -0.74250
H         -1.36040       -1.84730        2.87270
H         -2.64840       -1.69310        1.62210
H         -2.13940       -0.24920        2.57700
18
no07
N         -0.93010       -1.77980        0.63110
O         -1.13950        1.75190       -0.17980
C         -1.66200        0.47620        0.16020
C          0.02970       -2.71260        0.77260
C         -0.53420       -0.52920        0.30530
C         -2.16520        2.72190       -0.32650
C          0.81040       -0.16930        0.11220
C          1.79360       -1.15770        0.26490
C          1.40070       -2.46040        0.60260
H         -2.23620        0.51980        1.11410
H         -2.37440        0.11510       -0.61690
H         -0.32060       -3.71970        1.03750
H         -1.67520        3.67400       -0.58790
H         -2.87920        2.44830       -1.13380
H         -2.74190        2.85770        0.61460
H          1.06260        0.86120       -0.15020
H          2.85250       -0.91190        0.12170
H          2.13430       -3.26330        0.73200
22
no08
N          1.03510        0.40100       -1.14820
O          0.11880       -2.40050        0.50870
P         -0.75800       -1.18990        0.24050
C         -1.78410       -1.31970       -1.28280
C          0.14870        0.42690        0.01630
C         -1.94620       -0.80890        1.60160
C          1.36990        1.75430       -1.59650
C          2.25360       -0.37850       -0.88420
H         -1.10600       -1.29800       -2.15170
H         -2.33110       -2.27690       -1.27120
H         -2.50400       -0.48660       -1.36720
H         -0.62240        1.20700       -0.13730
H          0.67430        0.67190        0.97440
H         -2.58410       -1.69280        1.77170
H         -2.58720        0.06000        1.37010
H         -1.38200       -0.60820        2.52820
H          0.44840        2.30620       -1.85570
H          1.93000        2.34710       -0.83130
H          1.99950        1.69080       -2.50220
H          1.97590       -1.38350       -0.52720
H          2.90540        0.10370       -0.11320
H          2.83520       -0.47050       -1.81840
18
no09
N          0.62960        1.06250        0.20230
O         -0.72020       -1.29140        0.14680
C         -0.73760        1.09990        0.17410
C         -1.49690        2.32790        0.17220
C         -2.92000        2.29820        0.14220
C         -3.57950        1.07860        0.11450
C         -2.85540       -0.13920        0.11550
C         -1.46180       -0.14490        0.14450
H         -3.47860        3.24180        0.14150
H         -4.67500        1.04570        0.09130
H         -3.39650       -1.09550        0.09320
H         -1.28410        4.49940        0.20100
C         -0.74980        3.54090        0.20150
C          1.27340        2.22550        0.22910
H          2.37160        2.16680        0.25160
C          0.63390        3.49540        0.22980
H          1.23270        4.41320        0.25260
H         -1.34450       -2.04830        0.12490
36
no10
O          0.53870       -0.00070       -1.04110
C          1.24790        0.15300       -2.17850
C          2.50030       -0.78050       -2.29940
H          2.11060       -1.81680       -2.28770
N          3.36510       -0.64540       -1.10470
H          4.12010        0.04330       -1.11030
S          3.30570       -1.64260        0.23290
O          4.06320       -0.94610        1.29210
H          0.95010       -0.69720       -0.45220
C          5.53050       -5.53810       -0.84890
C          6.26270       -6.82040       -1.18070
H          5.71910       -7.41390       -1.93550
H          6.37350       -7.45540       -0.28070
H          7.27770       -6.61970       -1.56510
C          6.23080       -4.40970       -0.37120
H          7.32030       -4.45980       -0.25730
C          5.56090       -3.22990       -0.02790
H          6.10750       -2.36550        0.36180
C          4.16340       -3.17470       -0.16470
C          3.43720       -4.28150       -0.63350
H          2.34620       -4.23250       -0.69890
C          4.12860       -5.45260       -0.97390
H          3.56460       -6.32310       -1.32970
O          1.86140       -2.00760        0.36860
C          5.04260       -0.28660       -5.77990
H          5.70390       -0.16940       -6.64590
C          4.68800       -1.56910       -5.33230
H          5.07050       -2.45830       -5.84600
C          3.84050       -1.71380       -4.22440
H          3.57360       -2.71700       -3.86960
C          3.33320       -0.58330       -3.55470
C          3.68910        0.70140       -4.01210
H          3.27110        1.58650       -3.52450
C          4.54100        0.84510       -5.11750
H          4.80660        1.84860       -5.46820
O          0.90740        0.94180       -3.04420
36
no11
O          0.53870       -0.00070       -1.04110
C          1.24790        0.15300       -2.17850
C          2.50030       -0.78050       -2.29940
H          2.11060       -1.81680       -2.28770
N          3.36510       -0.64540       -1.10470
H          4.12010        0.04330       -1.11030
S          3.30570       -1.64260        0.23290
O          4.06320       -0.94610        1.29210
H          0.95010       -0.69720       -0.45220
C          5.53050       -5.53810       -0.84890
C          6.26270       -6.82040       -1.18070
H          5.71910       -7.41390       -1.93550
H          6.37350       -7.45540       -0.28070
H          7.27770       -6.61970       -1.56510
C          6.23080       -4.40970       -0.37120
H          7.32030       -4.45980       -0.25730
C          5.56090       -3.22990       -0.02790
H          6.10750       -2.36550        0.36180
C          4.16340       -3.17470       -0.16470
C          3.43720       -4.28150       -0.63350
H          2.34620       -4.23250       -0.69890
C          4.12860       -5.45260       -0.97390
H          3.56460       -6.32310       -1.32970
O          1.86140       -2.00760        0.36860
C          5.04260       -0.28660       -5.77990
H          5.70390       -0.16940       -6.64590
C          4.68800       -1.56910       -5.33230
H          5.07050       -2.45830       -5.84600
C          3.84050       -1.71380       -4.22440
H          3.57360       -2.71700       -3.86960
C          3.33320       -0.58330       -3.55470
C          3.68910        0.70140       -4.01210
H          3.27110        1.58650       -3.52450
C          4.54100        0.84510       -5.11750
H          4.80660        1.84860       -5.46820
O          0.90740        0.94180       -3.04420
16
no12
O          2.26540        0.44920        1.12790
C          1.31070       -0.24650        0.46820
C          1.89170       -1.13210       -0.67150
H          1.37810       -2.11400       -0.61310
N          3.35250       -1.26230       -0.46860
H          3.83250       -1.28450       -1.37570
C          3.74210       -2.43160        0.33680
H          3.30380       -2.33480        1.34540
H          4.83970       -2.45290        0.44450
H          3.40490       -3.39860       -0.09440
H          3.11610        0.13080        0.67750
C          1.57400       -0.48130       -2.02740
H          2.09540        0.48810       -2.12770
H          0.49020       -0.29940       -2.10500
H          1.88100       -1.13690       -2.86260
O          0.11760       -0.16670        0.70860
16
no13
O          2.26540        0.44920        1.12790
C          1.31070       -0.24650        0.46820
C          1.89170       -1.13210       -0.67150
H          1.37810       -2.11400       -0.61310
N          3.35250       -1.26230       -0.46860
H          3.83250       -1.28450       -1.37570
C          3.74210       -2.43160        0.33680
H          3.30380       -2.33480        1.34540
H          4.83970       -2.45290        0.44450
H          3.40490       -3.39860       -0.09440
H          3.11610        0.13080        0.67750
C          1.57400       -0.48130       -2.02740
H          2.09540        0.48810       -2.12770
H          0.49020       -0.29940       -2.10500
H          1.88100       -1.13690       -2.86260
O          0.11760       -0.16670        0.70860
23
no14
N         -1.01000        1.87420       -0.51120
C         -0.80380        0.71760        0.37120
C          0.42350       -0.12950       -0.00400
C          0.75510       -1.15690        1.07970
O          1.84200       -1.95760        0.62710
C          2.21070       -2.93580        1.58450
C         -2.04460        2.75430        0.03020
C         -1.34220        1.47960       -1.88030
H         -0.66390        1.11660        1.39550
H         -1.71440        0.06270        0.41040
H          1.29280        0.53570       -0.15810
H          0.25650       -0.67680       -0.94950
H          1.02220       -0.64530        2.03460
H         -0.13220       -1.79800        1.29720
H          3.04990       -3.50900        1.15710
H          1.37340       -3.63410        1.80900
H          2.53890       -2.47620        2.54370
H         -1.75680        3.08900        1.04310
H         -2.14440        3.64730       -0.61260
H         -3.05130        2.26910        0.10120
H         -0.51650        0.90000       -2.32540
H         -1.48910        2.38560       -2.49480
H         -2.27540        0.86380       -1.94790
21
no15
N          0.86010       -1.58510        0.00000
O          2.21770        0.67310        0.00000
N          1.10500        1.28800        0.00000
C          0.01780        3.47920        0.00000
C         -1.25050        2.87260        0.00000
C         -1.30220        1.48000        0.00000
C         -0.16050        0.64920        0.00000
C          1.14730        2.68410        0.00000
C         -0.27130       -0.83820        0.00000
C         -1.55240       -1.45820        0.00000
C         -1.64560       -2.85200        0.00000
C         -0.47070       -3.61800        0.00000
C          0.74660       -2.92340        0.00000
H          0.13980        4.56720        0.00000
H         -2.16910        3.46560        0.00000
H         -2.28300        1.00130        0.00000
H          2.17400        3.05310        0.00000
H         -2.47780       -0.87770        0.00000
H         -2.63110       -3.33190        0.00000
H         -0.49730       -4.71270        0.00000
H          1.69920       -3.47210        0.00000
41
no16
O         -1.05520       -0.81620        0.89880
N          1.38710       -0.01440       -0.42050
N         -1.54880        0.14460        0.21010
C         -3.51790        1.22420       -0.74270
C         -2.70510        2.26160       -1.23910
C         -1.32880        2.21890       -1.00230
C         -0.73970        1.16670       -0.29370
C         -2.93300        0.18110       -0.01300
C          0.72790        1.10420       -0.05090
C          1.38550        2.22780        0.49110
C          2.77300        2.17150        0.65640
C          3.47840        1.01200        0.29280
C          2.72380       -0.06260       -0.24710
C         -5.02180        1.23240       -0.97710
C         -5.66330       -0.15240       -0.78590
C         -5.21520       -0.76070        0.55420
C         -3.68980       -0.97170        0.59190
C          4.99080        0.93500        0.44650
C          5.52950       -0.50530        0.38170
C          4.91670       -1.25070       -0.81700
C          3.39130       -1.37010       -0.65180
H         -3.14740        3.07890       -1.81900
H         -0.66620        2.99530       -1.39950
H          0.81450        3.11260        0.79270
H          3.31310        3.02670        1.08430
H         -5.22720        1.62600       -1.99090
H         -5.48900        1.95190       -0.27250
H         -6.76430       -0.06450       -0.83130
H         -5.36010       -0.82030       -1.61620
H         -5.72540       -1.72290        0.74090
H         -5.51500       -0.07950        1.37510
H         -3.40420       -1.89910        0.05360
H         -3.31970       -1.12840        1.62210
H          5.29340        1.42440        1.39280
H          5.45990        1.53290       -0.36330
H          6.63320       -0.48890        0.31770
H          5.27200       -1.04210        1.31640
H          5.36430       -2.25580       -0.92510
H          5.15170       -0.69760       -1.74870
H          3.16100       -2.12330        0.12990
H          2.90380       -1.73830       -1.57220
26
no17
N         -0.40630        1.60390        2.38930
O          0.05330       -2.32370       -2.44090
C          0.09910       -0.99330       -1.93520
C          0.22910       -2.36100       -3.84650
C         -0.79700        1.44590        3.78970
C         -0.22050        0.29170        1.75310
C         -0.09840       -1.03900       -0.41950
C         -0.06830        0.35890        0.22360
C          0.78310        2.44940        2.28710
H          1.07660       -0.51720       -2.18690
H         -0.69270       -0.36970       -2.41390
H          0.17990       -3.41890       -4.15350
H          1.21340       -1.94130       -4.15370
H         -0.56550       -1.79270       -4.38010
H         -1.72580        0.85100        3.85250
H         -0.02010        0.93730        4.41530
H         -0.99200        2.43840        4.23440
H         -1.11810       -0.31230        1.99020
H          0.65380       -0.25900        2.19070
H         -1.06330       -1.53730       -0.20540
H          0.69190       -1.67950        0.01770
H          0.88160        0.86070       -0.04520
H         -0.88570        0.98650       -0.18180
H          0.58770        3.41580        2.78500
H          1.68960        1.99530        2.76330
H          1.02000        2.65670        1.23020
24
no18
N         -1.09810        0.19250        1.32740
O          1.62500       -0.12440       -2.08160
C          0.34160        0.32330       -1.63010
C          2.26570       -0.96560       -1.13090
C         -0.80420       -1.06440        2.01780
C         -2.15030        0.01460        0.30950
C         -0.69650       -0.77790       -1.65040
C         -1.76130       -0.91260       -0.83290
C         -1.48030        1.23060        2.28410
H          0.40270        0.77510       -0.61810
H          0.05490        1.11750       -2.34830
H          3.23960       -1.24980       -1.56330
H          1.68280       -1.88810       -0.92170
H          2.43650       -0.44100       -0.16550
H         -0.49700       -1.82610        1.28190
H          0.02710       -0.91050        2.72860
H         -1.68000       -1.46260        2.59010
H         -2.38510        1.02170       -0.08970
H         -3.09830       -0.36060        0.77260
H         -0.55700       -1.51090       -2.45920
H         -2.44440       -1.75290       -1.01810
H         -0.66290        1.38100        3.01150
H         -1.64960        2.18480        1.75350
H         -2.40930        0.98390        2.85760
30
no19
N         -1.15560       -1.43970        1.50110
O          1.14940        2.22700        2.58250
C         -1.65990       -0.46540        0.51450
C         -0.36870       -2.49890        0.86740
C          0.05110        1.54740        1.97260
C         -0.56140        0.31380       -0.19660
C          0.25230        1.25550        0.48620
C          2.22830        1.34780        2.89000
C         -2.26080       -2.00840        2.27220
C          1.22720        1.97010       -0.23160
C          1.42220        1.75470       -1.60410
C          0.62460        0.82270       -2.28260
C         -0.36040        0.11580       -1.57630
H         -2.30450       -0.96330       -0.25360
H         -2.31980        0.23490        1.06440
H          0.47350       -2.05790        0.30950
H          0.04110       -3.16660        1.64620
H         -0.96810       -3.12270        0.15730
H         -0.81480        2.22760        2.10090
H         -0.18020        0.60190        2.50550
H          3.00160        1.95930        3.38410
H          2.66410        0.88080        1.98250
H          1.90970        0.53930        3.58200
H         -2.81280       -1.20160        2.78720
H         -2.98920       -2.58070        1.64430
H         -1.86130       -2.69530        3.03960
H          1.83550        2.70180        0.31160
H          2.19410        2.31730       -2.14230
H          0.76650        0.64540       -3.35490
H         -0.99120       -0.61210       -2.10290
46
no20
N          2.79400       -1.37320       -1.36980
O         -0.11090        1.34080       -2.39620
C          3.20770        1.61050        3.11380
C          2.83710        2.61580        2.23600
C          2.08120        2.32420        1.06090
C          1.70150        0.95710        0.77870
C          2.09070       -0.05110        1.71440
C          2.82350        0.26690        2.84720
C          1.68110        3.34760        0.15800
C          0.94530        3.05210       -0.97850
C          0.58470        1.70430       -1.26380
C          0.94580        0.65200       -0.40540
C          0.51010       -0.75460       -0.70190
C         -0.86160       -1.13100       -0.47140
C         -1.84720       -0.20010       -0.01460
C         -3.16060       -0.58790        0.20470
C         -3.56780       -1.93230       -0.01600
C         -2.63740       -2.86760       -0.44040
C         -1.27820       -2.50040       -0.67020
C         -0.30670       -3.45600       -1.07900
C          1.00510       -3.08320       -1.30350
C          1.43560       -1.72890       -1.13540
C         -0.57040        2.37500       -3.26650
C          3.05550       -0.48550       -2.50830
C          3.79030       -2.43420       -1.28070
H          3.79010        1.84530        4.01190
H          3.11900        3.65840        2.43030
H          1.79530       -1.08680        1.52030
H          3.11050       -0.52690        3.54700
H          1.96340        4.38590        0.37090
H          0.65180        3.85760       -1.65760
H         -1.54610        0.83580        0.16910
H         -3.89280        0.14990        0.55350
H         -4.60990       -2.22540        0.15510
H         -2.93070       -3.91220       -0.60530
H         -0.61630       -4.49830       -1.22780
H          1.72740       -3.83320       -1.64130
H         -1.12540        1.86020       -4.06540
H          0.26920        2.94320       -3.71380
H         -1.24810        3.07860       -2.74440
H          2.25940        0.26530       -2.59990
H          4.01980        0.03550       -2.36110
H          3.11000       -1.05060       -3.46910
H          3.61190       -3.05010       -0.38360
H          4.78860       -1.96860       -1.18710
H          3.81920       -3.10530       -2.17310
8
oo_ch01
O         -1.84830       -1.32840       -0.05840
O          1.77100        0.82730        0.80430
C         -1.31550       -0.45430       -0.79160
C         -0.12800        0.30630       -0.58970
C          0.70770        0.19610        0.55740
H         -1.82770       -0.20230       -1.78370
H          0.16390        1.02160       -1.37390
H          0.32840       -0.56030        1.30730
14
oo_ch02
O         -2.36330        0.50530       -0.93280
O          1.71670       -0.79690        0.10390
C         -1.17960        0.09720       -0.76590
C         -0.50240        0.13560        0.49980
C          0.81770       -0.28610        0.83980
C         -0.43010       -0.46870       -1.99060
C          1.21880       -0.08880        2.33000
H         -1.11380        0.55510        1.31150
H          0.58190       -0.81440       -1.71820
H         -1.02290       -1.29790       -2.42530
H         -0.36960        0.31600       -2.77140
H          2.10430        0.57510        2.38710
H          1.53090       -1.06260        2.75620
H          0.41780        0.33690        2.96360
28
oo_ch03
O         -2.85710       -0.67720       -0.48850
O          1.51810        0.41030       -0.05770
C         -1.64670       -0.34760       -0.67120
C         -0.75320       -0.34000        0.46680
C          0.61230       -0.02950        0.72160
C         -1.26470       -0.00130       -2.11040
C          1.07040       -0.22170        2.17710
C          0.00560        0.42920       -2.54830
C          0.22290        0.73150       -3.90470
C         -0.81100        0.60850       -4.84690
C         -2.07970        0.17710       -4.41790
C         -2.29910       -0.12000       -3.06780
C          2.25060        0.45170        2.56480
C          2.76430        0.34250        3.86370
C          2.12000       -0.47060        4.81290
C          0.95860       -1.16760        4.43840
C          0.44020       -1.04220        3.13890
H         -1.33180       -0.63360        1.35020
H          0.81080        0.51640       -1.80180
H          1.21770        1.06910       -4.22760
H         -0.63310        0.84580       -5.90480
H         -2.90020        0.07540       -5.14180
H         -3.27490       -0.45170       -2.69520
H          2.74490        1.05390        1.79460
H          3.67570        0.89040        4.13980
H          2.52190       -0.56580        5.83000
H          0.45300       -1.81940        5.16320
H         -0.45610       -1.60830        2.86370
18
oo_ch04
O          0.20330       -0.17770       -2.53010
O         -1.46130        2.66600        0.03790
C         -0.36860        0.55170       -0.30140
C         -0.36240        0.25700        1.19030
C          0.71130       -0.76290        1.60430
C          0.61290       -2.01100        0.71030
C          0.89020       -1.63480       -0.75600
C          0.18550       -0.34200       -1.27650
C         -0.95030        1.78850       -0.71330
H         -0.24000        1.21460        1.73620
H         -1.35190       -0.13480        1.53200
H          0.60360       -1.03750        2.67550
H          1.72080       -0.31490        1.48620
H          1.30650       -2.80940        1.05290
H         -0.41250       -2.42840        0.80280
H          0.61480       -2.45630       -1.44660
H          1.98210       -1.48100       -0.89770
H         -0.91880        1.95600       -1.82560
21
oo_ch05
O         -0.19430        0.86970       -1.94800
O         -0.98820        1.01360        2.24300
C          0.19870        0.21520        0.34740
C          1.04150       -0.61760        1.30810
C          1.77580       -1.79050        0.64040
C          2.54230       -1.29120       -0.59340
C          1.55060       -0.72360       -1.62130
C          0.43300        0.21190       -1.06300
C         -0.81920        1.01420        0.98840
C         -1.74650        1.90450        0.14450
H          1.80430        0.01510        1.82440
H          0.38620       -0.97340        2.12770
H          1.04240       -2.56110        0.31970
H          2.46340       -2.28180        1.36140
H          3.24720       -0.49520       -0.27180
H          3.16350       -2.09710       -1.04140
H          1.03600       -1.56080       -2.14110
H          2.07080       -0.15720       -2.41890
H         -1.17560        2.68780       -0.38780
H         -2.25090        1.33430       -0.65490
H         -2.48240        2.37070        0.82660
28
oo_ch06
O          1.31430        0.04130       -1.99880
O          0.07510       -0.17350        2.21020
C          1.40440       -0.67580        0.32840
C          2.21500       -1.48880        1.34540
C          3.08820       -2.60350        0.75210
C          3.93490       -2.05310       -0.40040
C          2.99500       -1.54450       -1.50050
C          1.81060       -0.63340       -1.04850
C          0.26530       -0.03600        0.95930
C         -0.83810        0.76220        0.26080
C         -0.68880        1.61630       -0.85290
C         -1.77300        2.38010       -1.32110
C         -3.03390        2.29270       -0.71140
C         -3.19680        1.44410        0.39860
C         -2.10760        0.71120        0.88590
H          2.87130       -0.81410        1.94410
H          1.51030       -1.90330        2.09070
H          2.44410       -3.42120        0.36400
H          3.72700       -3.04870        1.54350
H          4.55900       -1.21690       -0.02040
H          4.63790       -2.81670       -0.79750
H          2.54300       -2.41460       -2.02430
H          3.53890       -0.97630       -2.27880
H          0.27130        1.62400       -1.37470
H         -1.62810        3.04660       -2.18290
H         -3.88080        2.88020       -1.09270
H         -4.17640        1.36260        0.89050
H         -2.19830        0.08740        1.78180
10
oo_ch07
O         -0.34780        1.24350        0.29410
O          2.18900       -0.23460       -0.16390
C         -1.59400       -0.79680       -0.04800
C         -0.28000        0.03310        0.04510
C          1.01970       -0.77750       -0.21520
H         -2.26120       -0.36590       -0.82010
H         -2.14430       -0.74290        0.91170
H         -1.39770       -1.85840       -0.29210
H          0.66140       -1.28580       -1.23170
H          0.78170       -1.70560        0.48420
18
oo_ch08
C          1.26890        0.68570        0.17540
C          0.06410        1.42010        0.29850
H          0.11920        2.50580        0.44990
C         -1.16840        0.75200        0.22500
H         -2.09810        1.33590        0.32240
C         -1.24220       -0.62320        0.03330
H         -2.21040       -1.13660       -0.02290
C         -0.08000       -1.49290       -0.10800
O         -0.20730       -2.73660       -0.28030
C          1.22160       -0.75310       -0.02580
N          2.44540       -1.45350       -0.14460
O          2.50630       -2.72180       -0.32420
C          3.64450       -0.76600       -0.06750
H          4.50740       -1.42490       -0.17440
C          3.70270        0.61770        0.12610
H          4.68970        1.09590        0.17720
C          2.53390        1.35180        0.24830
H          2.55620        2.43790        0.40030
13
oo01
O         -1.18770        0.05610        0.14270
O          1.18770       -0.05610        0.14270
C          0.00000        0.00000        0.90800
C         -1.42780       -1.15490       -0.57920
C          1.42780        1.15490       -0.57920
H         -0.02830        0.91140        1.54070
H          0.02830       -0.91140        1.54070
H         -2.35860       -1.00620       -1.14930
H         -1.55990       -2.01430        0.11230
H         -0.60180       -1.38700       -1.27720
H          2.35860        1.00620       -1.14930
H          1.55990        2.01430        0.11230
H          0.60180        1.38700       -1.27720
16
oo02
O         -1.71940       -0.55090        0.00000
O          1.71940        0.55090        0.00000
C         -0.30520       -0.70110        0.00000
C         -2.38060       -1.80680        0.00000
C          2.38060        1.80680        0.00000
C          0.30520        0.70110        0.00000
H          0.04110       -1.26150        0.89680
H          0.04110       -1.26150       -0.89680
H         -3.46400       -1.60180        0.00000
H         -2.12780       -2.40820        0.90050
H         -2.12780       -2.40820       -0.90050
H          3.46400        1.60180        0.00000
H          2.12780        2.40820        0.90050
H          2.12780        2.40820       -0.90050
H         -0.04110        1.26150       -0.89680
H         -0.04110        1.26150        0.89680
14
oo03
O          0.04580       -1.90070        0.00000
O          0.23390        1.18970        0.00000
C         -0.93990       -0.94960        0.00000
C          1.40880       -1.45610        0.00000
C         -0.03880        2.58790        0.00000
C         -0.90620        0.40360        0.00000
H         -1.92200       -1.43210        0.00000
H          2.01960       -2.37310        0.00000
H          1.63780       -0.85530        0.89820
H          1.63780       -0.85530       -0.89820
H          0.93650        3.09970        0.00000
H         -0.60830        2.89470        0.90200
H         -0.60830        2.89470       -0.90200
H         -1.86470        0.93730        0.00000
14
oo04
O         -2.26270       -1.00460        0.25040
O          0.87220        0.56880       -0.54380
C         -0.30980       -0.88630        1.67480
C         -1.14160       -0.54770        0.44810
C         -0.54620        0.47880       -0.54170
C          1.47620       -0.46510       -1.31620
H         -0.90090       -1.51020        2.36210
H          0.03060        0.03480        2.18190
H          0.60750       -1.42940        1.38020
H         -0.91770        1.47530       -0.22810
H         -0.96060        0.27130       -1.55110
H          2.56500       -0.30160       -1.27080
H          1.24870       -1.47930       -0.92190
H          1.14540       -0.42510       -2.37610
29
oo05
O          1.70450        2.90130        0.27570
O          3.57820        2.06420       -1.70090
C         -0.41340        1.36280       -0.83050
P          1.34650        1.56070       -0.36160
C          2.32770        1.44620       -1.95130
H          3.37260        2.80980       -1.08080
C         -0.98970        2.37920       -1.62670
C         -2.33210        2.29450       -2.02020
C         -3.11510        1.19830       -1.61940
C         -2.55370        0.19300       -0.81720
C         -1.20990        0.27410       -0.42040
C          1.80000        0.13300        0.68810
C          1.82750       -1.19680        0.21760
C          2.19750       -2.23930        1.08050
C          2.54390       -1.95890        2.41310
C          2.52550       -0.63550        2.88270
C          2.15720        0.41000        2.02260
H          2.50450        0.40270       -2.26790
H          1.74110        1.95340       -2.75180
H         -0.39010        3.24940       -1.91780
H         -2.77070        3.08770       -2.63590
H         -4.16460        1.13240       -1.92800
H         -3.16520       -0.65630       -0.49180
H         -0.78120       -0.50960        0.21310
H          1.56010       -1.42340       -0.82180
H          2.22000       -3.27110        0.71190
H          2.83400       -2.77520        3.08450
H          2.80290       -0.41670        3.92000
H          2.15260        1.45150        2.36280
19
oo06
O          1.34690        1.22100        0.15420
O         -1.34690       -1.22100        0.15420
C          0.11750        1.27210       -0.56840
C          1.49720        2.33630        1.01730
C         -1.49720       -2.33630        1.01730
C         -0.11750       -1.27210       -0.56840
C          0.00000       -0.00000       -1.41140
H         -0.74290        1.34060        0.13190
H          0.09260        2.17380       -1.22270
H          2.46440        2.21970        1.53400
H          0.68650        2.38600        1.77690
H          1.50380        3.29720        0.45660
H         -2.46440       -2.21970        1.53400
H         -0.68650       -2.38600        1.77690
H         -1.50380       -3.29720        0.45660
H         -0.09260       -2.17380       -1.22270
H          0.74290       -1.34060        0.13190
H          0.88770       -0.08520       -2.06540
H         -0.88770        0.08520       -2.06540
22
oo07
O         -0.22340        3.06210        0.00000
O          0.22340       -3.06210        0.00000
C          0.56130        1.87380        0.00000
C          0.58700        4.22650        0.00000
C         -0.58700       -4.22650        0.00000
C         -0.56130       -1.87380        0.00000
C         -0.38060        0.66820        0.00000
C          0.38060       -0.66820        0.00000
H          1.22540        1.84650       -0.89540
H          1.22540        1.84650        0.89540
H         -0.09310        5.09420        0.00000
H          1.23840        4.28060       -0.90010
H          1.23840        4.28060        0.90010
H          0.09310       -5.09420        0.00000
H         -1.23840       -4.28060       -0.90010
H         -1.23840       -4.28060        0.90010
H         -1.22540       -1.84650       -0.89540
H         -1.22540       -1.84650        0.89540
H         -1.03840        0.73580       -0.88750
H         -1.03840        0.73580        0.88750
H          1.03840       -0.73580       -0.88750
H          1.03840       -0.73580        0.88750
56
oo08
C          1.21230        0.79580        0.06180
C         -0.05950        0.76570        0.65600
C         -1.20270        0.42900       -0.11080
C         -1.02350        0.14230       -1.47150
H         -1.87620       -0.12040       -2.10790
C          0.24220        0.18290       -2.04170
H          0.46680       -0.02800       -3.08820
N          1.36250        0.49830       -1.30120
O          2.51790        0.51450       -1.86890
C          4.75660        1.66140        2.27410
H          5.65340        1.82750        2.88170
C          3.97780        0.54080        2.53220
H          4.18430       -0.20390        3.30210
N          2.84000        0.26430        1.80320
O          2.15270       -0.79090        2.07110
C          2.45670        1.14810        0.78210
C          3.23000        2.28650        0.50640
C          4.40250        2.55660        1.25490
C          5.19290        3.78480        0.87050
H          6.10140        3.90880        1.48650
C          4.22280        5.03320        0.71260
C          5.00800        6.35410        0.59470
H          4.33790        7.17020        0.26440
H          5.84570        6.30320       -0.12130
H          5.42570        6.64490        1.57700
C          3.09180        5.22820        1.73040
H          3.50140        5.54260        2.70900
H          2.49860        4.31450        1.89880
H          2.40180        6.02430        1.39160
C          3.88850        4.40730       -0.69860
H          3.62500        5.10600       -1.51390
C          5.31610        3.78050       -0.69120
H          6.09370        4.46650       -1.06230
H          5.43850        2.79600       -1.17390
C          2.84900        3.27060       -0.59210
H          2.79730        2.71000       -1.54630
H          1.83590        3.67770       -0.40280
C         -2.52620        0.38150        0.61580
H         -3.35970        0.08790       -0.04760
C         -2.70660        1.68250        1.50980
C         -4.14490        1.81020        2.04800
H         -4.83400        2.12190        1.24050
H         -4.19070        2.58200        2.83950
H         -4.53680        0.87240        2.47670
C         -2.27700        3.04040        0.94010
H         -1.26560        3.02550        0.50180
H         -2.29320        3.81300        1.73220
H         -2.97700        3.36710        0.14790
C         -1.75200        0.93810        2.52420
C         -2.28910       -0.40770        1.94850
H         -3.22580       -0.74010        2.42300
H         -1.58350       -1.25470        1.90170
H         -1.89590        1.14460        3.60060
C         -0.26640        1.08710        2.13050
H          0.35570        0.38640        2.72080
H          0.10080        2.10910        2.35120
88
oo09
C          0.91710        0.32650       -0.48440
C         -0.46140        0.56590       -0.56520
C         -1.06000        1.52230        0.29270
C         -0.25500        2.17050        1.23050
H         -0.70430        2.87060        1.94260
C          1.11890        1.91550        1.33970
N          1.71190        1.01280        0.45240
O          2.98620        0.80650        0.49300
C          3.04080       -2.35410       -2.99330
H          3.66260       -2.98700       -3.62840
C          2.35250       -1.26780       -3.57620
N          1.68880       -0.39570       -2.70130
O          1.09370        0.67140       -3.12370
C          1.64020       -0.66940       -1.31870
C          2.24440       -1.80810       -0.78320
C          2.98090       -2.66410       -1.64140
C          3.62100       -3.87940       -1.01650
H          4.15270       -4.50270       -1.75730
C          4.38750       -3.46740        0.31080
C          5.19980       -2.16560        0.31200
H          5.58000       -1.95220        1.32860
H          4.62570       -1.28490       -0.01910
H          6.07980       -2.26420       -0.35190
C          5.27820       -4.61200        0.83020
H          5.61760       -4.39350        1.85970
H          6.18020       -4.71490        0.19850
H          4.77100       -5.59190        0.84860
C          2.94930       -3.48130        0.96930
H          2.88250       -3.75840        2.03690
C          2.53470       -4.53730       -0.09920
H          1.49270       -4.51210       -0.46540
H          2.78820       -5.56960        0.18750
C          2.19720       -2.16040        0.69640
H          1.14520       -2.24690        1.03210
H          2.65030       -1.32480        1.26170
C         -2.54920        1.72640        0.15890
H         -2.93520        2.47850        0.86970
C         -2.93750        1.87260       -1.37600
C         -2.02590        2.69600       -2.29610
H         -2.36460        2.60910       -3.34550
H         -0.96930        2.38570       -2.26360
H         -2.07180        3.76790       -2.02440
C         -4.38680        2.36420       -1.55020
H         -4.45750        3.44320       -1.31700
H         -5.11250        1.83620       -0.90820
H         -4.71040        2.23040       -2.59930
C         -2.82970        0.29480       -1.39930
C         -3.20650        0.30610        0.11250
H         -2.75650       -0.46970        0.75680
H         -4.29270        0.33380        0.29040
H         -3.48700       -0.24890       -2.10190
C         -1.36280       -0.16270       -1.55280
H         -1.29090       -1.25650       -1.39000
H         -0.98090        0.03160       -2.57310
C          3.27210        3.68700        4.63560
H          3.76930        4.12120        5.50640
C          3.56310        2.37510        4.22670
C          4.59280        1.56050        4.98200
F          5.83530        1.68670        4.43660
F          4.28490        0.23100        4.97340
F          4.68450        1.95100        6.28560
C          2.92430        1.80920        3.11540
H          3.17100        0.79390        2.80470
C          1.94370        2.53790        2.40420
C          1.66040        3.85730        2.81600
H          0.92110        4.45220        2.27050
C          2.31910        4.42460        3.91910
C          2.01350        5.85440        4.31160
F          2.74320        6.74370        3.57970
F          2.29140        6.08940        5.62460
F          0.69780        6.15760        4.10780
C          2.30890       -0.90570       -7.92300
H          2.29380       -0.84570       -9.01370
C          1.65200        0.04770       -7.13790
C          0.92010        1.18900       -7.81550
F          1.72760        2.27380       -7.99200
F         -0.15610        1.60120       -7.09070
F          0.46630        0.82180       -9.05040
C          1.67770       -0.00880       -5.73370
H          1.17760        0.75740       -5.14480
C          2.31990       -1.07730       -5.05450
C          2.94970       -2.05710       -5.87470
H          3.41760       -2.94170       -5.44250
C          2.97020       -1.95800       -7.26850
C          3.64060       -3.04240       -8.08670
F          4.67470       -3.62200       -7.41040
F          4.13720       -2.54790       -9.25510
F          2.77060       -4.04220       -8.41250
22
oo10
O          0.87690       -1.71320        1.17760
O         -0.64900       -1.83600       -1.18200
N          1.46660       -0.78790        0.52940
N         -1.34010       -0.96200       -0.56350
C         -3.50030       -0.11460        0.13610
C         -2.90950        1.03440        0.68910
C         -1.51470        1.14750        0.62270
C         -0.73020        0.15600        0.02450
C         -2.71710       -1.08390       -0.47410
C          0.73530        0.23840       -0.08830
C          1.40480        1.29160       -0.72010
C          2.80330        1.33140       -0.78940
C          3.51880        0.27030       -0.20750
C          2.84880       -0.76280        0.43330
H         -4.58360       -0.26900        0.16810
H         -3.51310        1.80370        1.17790
H         -0.99590        2.00390        1.06560
H         -3.09100       -1.99550       -0.94210
H          0.79390        2.07390       -1.18200
H          3.31790        2.15250       -1.29560
H          4.61240        0.23620       -0.24220
H          3.32390       -1.61640        0.91870
42
oo11
O         -0.90770       -1.08600        1.15290
O          0.90770        1.08600        1.15290
N         -1.47150       -0.37750        0.24650
N          1.47150        0.37750        0.24650
C         -3.49920        0.55580       -0.71690
C         -2.75690        1.02150       -1.82030
C         -1.37490        0.81510       -1.85050
C         -0.72420        0.13800       -0.81510
C         -2.84590       -0.13180        0.31500
C          0.72420       -0.13800       -0.81510
C          1.37490       -0.81510       -1.85050
C          2.75690       -1.02150       -1.82030
C          3.49920       -0.55580       -0.71690
C          2.84590        0.13180        0.31500
C         -5.00110        0.79090       -0.63210
C         -5.70440       -0.17140        0.34160
C         -4.96720       -0.18890        1.69230
C         -3.52290       -0.69980        1.53290
C          5.00110       -0.79090       -0.63210
C          5.70440        0.17140        0.34160
C          4.96720        0.18890        1.69230
C          3.52290        0.69980        1.53290
H         -3.25980        1.55070       -2.63690
H         -0.76470        1.18920       -2.67890
H          0.76470       -1.18920       -2.67890
H          3.25980       -1.55070       -2.63690
H         -5.43800        0.71500       -1.64620
H         -5.17850        1.83620       -0.30320
H         -6.75900        0.13400        0.47230
H         -5.71650       -1.19280       -0.08810
H         -5.50280       -0.81960        2.42470
H         -4.95360        0.83800        2.10850
H         -2.90000       -0.46730        2.41690
H         -3.50020       -1.80720        1.46350
H          5.43800       -0.71500       -1.64620
H          5.17850       -1.83620       -0.30320
H          6.75900       -0.13400        0.47230
H          5.71650        1.19280       -0.08810
H          5.50280        0.81960        2.42470
H          4.95360       -0.83800        2.10850
H          2.90000        0.46730        2.41690
H          3.50020        1.80720        1.46350
21
pn01
P          1.37500       -0.10430       -1.63100
N         -1.41710       -0.52580       -1.71880
C         -0.31760        0.07320       -2.47750
C         -2.70540       -0.19750       -2.32420
C         -1.26010       -1.96810       -1.55680
H         -0.25520       -0.31820       -3.52870
H         -0.51560        1.15960       -2.55360
H         -2.82680       -0.59780       -3.36330
H         -2.82840        0.90000       -2.36710
H         -3.52140       -0.61130       -1.70450
H         -1.22720       -2.52600       -2.52790
H         -2.10350       -2.36660       -0.96520
H         -0.32840       -2.18000       -1.00130
C          2.15670       -1.42950       -2.70830
H          3.22890       -1.51220       -2.45640
H          1.68940       -2.40800       -2.50150
H          2.06130       -1.21430       -3.78890
C          2.19220        1.39200       -2.41710
H          3.27770        1.35700       -2.21880
H          2.03670        1.44330       -3.51100
H          1.79670        2.31410       -1.95650
35
pn02
P          0.46030       -0.32460        1.59280
N          2.99960        0.06530        0.54590
C         -0.82960        0.94820        1.99720
C          1.75680        0.80200        0.77510
C         -0.24120       -1.17580        0.10090
C          3.82800        0.70680       -0.47500
C          3.75250       -0.14220        1.78170
C         -0.48390        1.97560        2.90750
C         -1.43120        2.92200        3.32150
C         -2.75400        2.84870        2.85400
C         -3.11660        1.81990        1.97210
C         -2.16540        0.87830        1.54670
C         -0.33590       -2.58240        0.14080
C         -0.83450       -3.30280       -0.95750
C         -1.24530       -2.62330       -2.11360
C         -1.15840       -1.22150       -2.16820
C         -0.66040       -0.50480       -1.07030
H          1.37110        1.15450       -0.19820
H          1.89030        1.70680        1.41920
H          3.26040        0.79050       -1.41870
H          4.17800        1.72980       -0.18690
H          4.72190        0.08550       -0.66570
H          3.11760       -0.66170        2.52000
H          4.10910        0.81470        2.24050
H          4.63480       -0.77400        1.57530
H          0.53690        2.03260        3.30530
H         -1.13700        3.71540        4.01850
H         -3.49740        3.58410        3.18200
H         -4.14850        1.74630        1.60850
H         -2.46510        0.08450        0.85450
H         -0.01150       -3.11460        1.04290
H         -0.90080       -4.39580       -0.90850
H         -1.63380       -3.18280       -2.97230
H         -1.48180       -0.68600       -3.06860
H         -0.61410        0.58980       -1.11940
30
pn03
P         -1.41700        1.17420       -0.17010
N          0.59070        2.36120       -1.68470
C         -1.48910       -0.21060       -1.40150
C          0.19510        2.02210       -0.51270
C         -0.94880        0.29850        1.39660
C          1.82720        3.12560       -1.78600
C         -2.05580       -1.44760       -1.02110
C         -2.21800       -2.47490       -1.96220
C         -1.82280       -2.28240       -3.29570
C         -1.26610       -1.05260       -3.68090
C         -1.10660       -0.01630       -2.74710
C         -1.74470        0.50890        2.54180
C         -1.42670       -0.11660        3.75940
C         -0.30640       -0.95660        3.84370
C          0.49500       -1.17380        2.70910
C          0.17490       -0.55340        1.49320
H          0.74280        2.32530        0.41280
H          1.62160        4.07650       -2.31260
H          2.54950        2.56500       -2.40830
H          2.30040        3.35270       -0.80440
H         -2.36350       -1.61340        0.01760
H         -2.65260       -3.43130       -1.64830
H         -1.94930       -3.08630       -4.02990
H         -0.95210       -0.89390       -4.71940
H         -0.65370        0.93540       -3.04430
H         -2.61810        1.16840        2.47560
H         -2.05510        0.05290        4.64120
H         -0.05660       -1.44530        4.79250
H          1.37010       -1.83100        2.77290
H          0.79250       -0.73700        0.60660
16
pn04
P          1.42280        0.25640       -1.57340
N         -1.12550       -0.69460       -2.04020
C         -0.35650        0.33350       -2.05550
C         -2.53990       -0.48640       -2.32410
H         -2.80930        0.57020       -2.55070
H         -3.13700       -0.82560       -1.45660
H         -2.83490       -1.12140       -3.18060
C          1.79230       -1.52920       -1.96500
H          2.84420       -1.75380       -1.72020
H          1.13630       -2.15580       -1.33910
H          1.59570       -1.77500       -3.02310
C          2.16400        1.14460       -3.05130
H          3.26190        1.16750       -2.94130
H          1.90990        0.66720       -4.01430
H          1.80940        2.19030       -3.06430
H         -0.74300        1.36170       -2.26900
24
pn05
P          1.27840        0.54500       -1.73100
N         -1.90540       -0.32950       -1.48250
C         -0.17800        0.83810       -2.89670
C         -1.52920        0.91850       -2.16480
C         -2.35000       -1.35310       -2.42790
C         -2.93690       -0.09170       -0.47350
H         -2.32620        1.24630       -2.88190
H         -1.45530        1.70610       -1.39180
H         -3.26890       -1.05350       -2.99220
H         -2.57200       -2.28900       -1.88450
H         -1.55490       -1.57060       -3.16080
H         -3.89700        0.29040       -0.90210
H         -2.57160        0.64260        0.26550
H         -3.15670       -1.03490        0.05850
H         -0.00070        1.81670       -3.38410
H         -0.19500        0.08320       -3.70780
C          1.33960       -1.32620       -1.69190
H          0.44920       -1.68730       -1.15230
H          1.35750       -1.77520       -2.70330
H          2.24230       -1.65280       -1.14540
C          2.67060        0.85390       -2.95280
H          3.63110        0.56870       -2.48860
H          2.55350        0.28170       -3.89260
H          2.72440        1.92940       -3.19740
38
pn06
P         -0.41980       -1.56710        0.26810
N         -0.02120       -0.36240        3.19640
C         -0.51330        0.25670       -0.10360
C          0.23880       -2.16190       -1.36980
C          1.10610       -1.68440        1.37440
C          0.82030        0.83320        3.14110
C         -0.66840       -0.47740        4.50290
C          0.71940       -1.58350        2.86110
C          0.46920        0.94210       -0.85120
C          0.34180        2.31540       -1.11200
C         -0.77390        3.02260       -0.63360
C         -1.75960        2.35040        0.10660
C         -1.62940        0.97710        0.36910
C          1.48920       -2.78320       -1.57420
C          1.85640       -3.26870       -2.84160
C          0.98350       -3.13970       -3.93080
C         -0.26670       -2.52530       -3.74360
C         -0.63510       -2.05090       -2.47860
H          0.06360       -2.44060        3.10430
H          1.64120       -1.69460        3.48970
H          1.22830        0.96890        2.12580
H          0.20800        1.72260        3.37110
H          1.67230        0.79870        3.86530
H         -1.35000       -1.34640        4.50610
H         -1.26750        0.43010        4.69800
H          0.05430       -0.59800        5.34860
H          1.33130        0.39260       -1.24800
H          1.11230        2.83380       -1.69530
H         -0.87620        4.09400       -0.84230
H         -2.63480        2.89620        0.47830
H         -2.39550        0.45360        0.95210
H          2.20070       -2.88660       -0.74810
H          2.83570       -3.74330       -2.97520
H          1.27230       -3.51590       -4.91880
H         -0.95880       -2.41760       -4.58700
H         -1.61510       -1.57530       -2.34660
H          1.55400       -2.68350        1.22090
H          1.87130       -0.93950        1.08670
22
pn07
P          1.13140       -0.51940       -2.06630
N         -2.17500        0.46310       -1.25410
C         -0.05580        0.77560       -2.57980
C         -1.34910        1.02570       -2.20810
C         -1.75590       -0.68020       -0.45690
C         -3.61700        0.61810       -1.41910
H         -1.74290       -1.62780       -1.03570
H         -2.45150       -0.79390        0.39390
H         -0.73680       -0.51790       -0.07110
H         -4.06910       -0.18660       -2.03940
H         -3.83520        1.58570       -1.90220
H         -4.11000        0.60600       -0.42990
C          1.69440       -1.09170       -3.76480
H          0.88900       -1.67920       -4.23770
H          1.95280       -0.24650       -4.43100
H          2.57980       -1.74430       -3.66070
C          2.61530        0.56030       -1.65510
H          3.51020       -0.07410       -1.52060
H          2.82530        1.30710       -2.44430
H          2.42920        1.09450       -0.70750
H         -1.85830        1.85080       -2.72720
H          0.32540        1.48550       -3.33140
36
pn08
P         -0.25230       -0.59510        0.27510
N          1.00060       -0.78210        3.56640
C         -0.22230        1.12870       -0.42640
C          0.05150       -1.62780       -1.24620
C          1.38090       -0.76650        1.07300
C          1.73150       -0.80150        2.39960
C         -0.45190       -0.66320        3.57440
C          1.66790       -0.39330        4.80510
C          0.92520        1.94730       -0.43930
C          0.86910        3.24880       -0.96160
C         -0.33400        3.75090       -1.48440
C         -1.48670        2.94900       -1.46850
C         -1.43290        1.65260       -0.93310
C          0.62040       -2.91130       -1.08260
C          0.79440       -3.76670       -2.18060
C          0.39800       -3.35960       -3.46490
C         -0.17260       -2.08890       -3.63760
C         -0.34550       -1.23040       -2.54050
H          2.80790       -0.87510        2.61210
H         -0.88750       -1.29200        2.78430
H         -0.83200       -0.99860        4.55550
H         -0.79010        0.38180        3.40350
H          2.74290       -0.63060        4.74280
H          1.23790       -0.95130        5.65730
H          1.56560        0.69290        5.01860
H          1.86310        1.56060       -0.02400
H          1.77100        3.87280       -0.96550
H         -0.37530        4.76690       -1.89380
H         -2.43290        3.33710       -1.86380
H         -2.34320        1.04010       -0.89920
H          0.94040       -3.23580       -0.08500
H          1.24320       -4.75600       -2.03110
H          0.53550       -4.02640       -4.32380
H         -0.48090       -1.75660       -4.63630
H         -0.78040       -0.23730       -2.69790
H          2.23490       -0.87460        0.39080
19
pn09
P          1.26680        0.37060       -1.72930
N         -1.73050        0.06780       -1.28630
C         -0.11020        1.04600       -2.83290
C         -1.49810        0.83250       -2.28700
C         -3.10850       -0.06770       -0.83980
H         -3.84010        0.52800       -1.43160
H         -3.17660        0.23810        0.22070
H         -3.40280       -1.13320       -0.88290
H          0.05880        2.13510       -2.96010
H         -0.04980        0.61780       -3.85750
C          1.11600       -1.45730       -2.10240
H          0.20410       -1.83640       -1.61410
H          1.06580       -1.67210       -3.18670
H          1.98710       -1.98740       -1.67780
C          2.70040        0.77930       -2.87400
H          3.62230        0.32480       -2.46980
H          2.55530        0.41430       -3.90860
H          2.85570        1.87260       -2.90240
H         -2.32180        1.37730       -2.80870
33
pn10
P         -0.50070        1.42120       -0.05950
N          3.09110        2.30110       -0.26340
C         -1.79730        0.85910       -1.26440
C         -0.34110       -0.08740        1.02020
C          1.07330        1.24190       -1.11980
C          2.31330        1.28140       -0.27060
C          4.26320        2.23860        0.59990
C         -3.00940        0.32400       -0.76890
C         -4.05800       -0.00870       -1.63740
C         -3.92510        0.19610       -3.02090
C         -2.73360        0.73870       -3.52470
C         -1.68050        1.06930       -2.65600
C         -0.16900        0.11980        2.40530
C         -0.00010       -0.96760        3.27840
C         -0.00640       -2.27740        2.77610
C         -0.18330       -2.49750        1.39910
C         -0.34930       -1.41150        0.52780
H          2.50820        0.38160        0.35580
H          5.17100        2.41130       -0.00810
H          4.37870        1.27540        1.14560
H          4.21580        3.06020        1.33940
H         -3.12730        0.15370        0.30780
H         -4.98370       -0.43190       -1.23030
H         -4.74500       -0.06370       -3.69960
H         -2.61740        0.90510       -4.60200
H         -0.76170        1.49310       -3.07570
H         -0.17030        1.14350        2.79900
H          0.13150       -0.79030        4.35210
H          0.12180       -3.12780        3.45560
H         -0.19240       -3.52010        1.00380
H         -0.49980       -1.59220       -0.54290
H          1.02230        0.29310       -1.68820
H          1.10320        2.09260       -1.82140
40
pn11
P          1.79750       -0.45270       -0.20860
N         -1.70600        0.11510        0.97740
C          2.01630       -1.31870        1.41790
C          2.51620       -1.68840       -1.39710
C         -0.05080       -0.74830       -0.59200
C         -0.91090        0.33340       -0.01430
C         -2.43040        1.19170        1.54210
C          3.34230       -1.58000        1.84020
C          3.59730       -2.16620        3.08730
C          2.53310       -2.48680        3.94780
C          1.21690       -2.21280        3.54800
C          0.95500       -1.63330        2.29400
C          3.15060       -1.18490       -2.55260
C          3.67930       -2.05830       -3.51720
C          3.58500       -3.44650       -3.33280
C          2.95940       -3.95860       -2.18280
C          2.42820       -3.08690       -1.22130
C         -1.88340        2.48210        1.73070
C         -2.65250        3.49260        2.32530
C         -3.97160        3.23580        2.73390
C         -4.51530        1.95150        2.55860
C         -3.74740        0.93220        1.98200
H         -0.81660        1.33670       -0.48260
H          4.18190       -1.33290        1.17920
H          4.63100       -2.37230        3.38890
H          2.73080       -2.94190        4.92490
H          0.37930       -2.45280        4.21340
H         -0.08200       -1.41730        2.01160
H          3.23400       -0.09980       -2.69120
H          4.17230       -1.65330       -4.40850
H          4.00240       -4.13000       -4.08110
H          2.88570       -5.04240       -2.03490
H          1.95100       -3.49150       -0.32120
H         -0.09970       -0.71200       -1.69650
H         -0.38200       -1.74460       -0.25160
H         -0.84190        2.67390        1.44910
H         -2.21320        4.48490        2.48100
H         -4.56740        4.02750        3.20170
H         -5.53970        1.73970        2.88580
H         -4.14910       -0.07830        1.85180
21
pn12
P         -0.35370        1.43670       -0.91760
N         -3.01640        1.13530        1.40840
C         -1.00730        2.36370        0.61380
C         -2.47490        2.12950        0.79100
C         -4.47630        1.31380        1.27220
O         -3.28770        3.06150        0.18390
C         -4.65280        2.59810        0.40640
H         -4.93540        1.41180        2.27410
H         -4.92150        0.42070        0.79610
H         -5.20670        3.40770        0.91170
H         -5.11150        2.40950       -0.57990
H         -0.46900        2.02480        1.51600
H         -0.82060        3.44010        0.45940
C         -0.21070       -0.26330       -0.14850
H         -1.20900       -0.56180        0.21650
H          0.12160       -0.99430       -0.90600
H          0.49280       -0.28420        0.70480
C          1.43430        1.98800       -0.80750
H          2.03560        1.39750       -1.52120
H          1.51820        3.04960       -1.09940
H          1.86330        1.85910        0.20380
35
pn13
P         -0.25530        1.62790       -0.91280
N         -2.91620        1.55080        1.87530
C          1.55440        1.70290       -0.49930
C         -0.62220       -0.15570       -0.54480
C         -0.97180        2.47070        0.64310
C         -2.41590        2.13860        0.84520
C         -4.36900        1.45250        1.62330
C          2.13390        2.82330        0.13600
C          3.52240        2.90170        0.33100
C          4.35960        1.86680       -0.11220
C          3.79760        0.75310       -0.75770
C          2.41170        0.67350       -0.95300
C         -0.26700       -0.79600        0.66310
C         -0.58210       -2.14570        0.87220
C         -1.25360       -2.87630       -0.12390
C         -1.61060       -2.25210       -1.32840
C         -1.29810       -0.89790       -1.53540
O         -3.25090        2.50580       -0.19030
C         -4.57300        2.01230        0.18370
H         -4.91540        2.03810        2.38730
H         -4.69770        0.40200        1.71960
H          1.50300        3.64700        0.48970
H          3.94920        3.77600        0.83650
H          5.44270        1.92740        0.04300
H          4.44110       -0.06260       -1.10770
H          1.98700       -0.20600       -1.45060
H          0.26830       -0.23890        1.44000
H         -0.30300       -2.63080        1.81470
H         -1.49590       -3.93260        0.04070
H         -2.13100       -2.81840       -2.10940
H         -1.57720       -0.40740       -2.47580
H         -5.28030        2.85620        0.12060
H         -4.86660        1.24060       -0.54980
H         -0.41760        2.19300        1.55340
H         -0.86820        3.55980        0.48040
28
pn14
P          1.57070       -0.30220       -1.55550
N         -1.52140        0.21690       -1.42000
C          1.10290        1.34370       -3.84960
C          0.37290        2.19900       -4.68910
C         -0.98820        2.40540       -4.42810
C         -1.60690        1.73980       -3.36190
C         -0.88290        0.86220       -2.51850
C          0.51540        0.68150       -2.75470
C         -2.76020        0.81490       -0.93230
C         -1.63260       -1.24460       -1.49670
H          2.17610        1.21310       -4.03850
H          0.86580        2.70580       -5.52650
H         -1.58080        3.07260       -5.06520
H         -2.67820        1.88900       -3.19290
H         -3.64290        0.63700       -1.59220
H         -2.99340        0.37760        0.05530
H         -2.63040        1.90280       -0.80730
H         -2.42920       -1.56910       -2.20640
H         -0.67550       -1.68740       -1.81020
H         -1.87330       -1.64410       -0.49500
C          2.56970       -1.34570       -2.75620
H          3.34930       -1.88520       -2.18930
H          1.90860       -2.09870       -3.21990
H          3.05860       -0.76660       -3.56080
C          2.86190        0.99380       -1.13730
H          3.65500        0.51760       -0.53280
H          3.32410        1.46420       -2.02420
H          2.39480        1.78220       -0.52270
42
pn15
P          0.25980        0.57190        1.09840
N          3.16780        0.23680        1.00190
C          0.96640        2.68660       -0.76610
C          1.89800        3.43300       -1.50670
C          3.26300        3.11810       -1.44130
C          3.69780        2.06520       -0.61980
C          2.77090        1.31690        0.12810
C          1.38630        1.61320        0.04380
C         -1.39440        1.31920        0.68440
C         -1.86580        2.33280        1.54980
C         -3.09870        2.96190        1.31860
C         -3.89160        2.57220        0.22710
C         -3.44130        1.55760       -0.63310
C         -2.20080        0.93890       -0.41000
C          0.20020       -1.01400        0.13230
C         -0.26720       -2.16070        0.81050
C         -0.35740       -3.39700        0.15330
C          0.03060       -3.50900       -1.19160
C          0.50410       -2.37740       -1.87490
C          0.58580       -1.13780       -1.21950
C          4.15540       -0.68260        0.43480
C          3.55020        0.71290        2.33810
H         -0.10070        2.92440       -0.83630
H          1.55160        4.25430       -2.14500
H          3.99200        3.69470       -2.02270
H          4.76550        1.82430       -0.55550
H         -1.25810        2.62540        2.41540
H         -3.44750        3.74730        1.99940
H         -4.86000        3.05440        0.05000
H         -4.05900        1.24500       -1.48360
H         -1.85630        0.15030       -1.08820
H         -0.55620       -2.08120        1.86580
H         -0.72370       -4.27690        0.69540
H         -0.03420       -4.47530       -1.70510
H          0.80510       -2.45690       -2.92660
H          0.95160       -0.25780       -1.76080
H          3.80680       -1.03060       -0.55160
H          5.17630       -0.24710        0.31820
H          4.24410       -1.56060        1.10030
H          2.73590        1.32980        2.75290
H          4.48820        1.31700        2.33250
H          3.69940       -0.15680        3.00380
32
pn16
P          0.92520       -0.24100       -1.82170
N         -1.99640        1.99750       -3.75900
C          2.29470        1.00930       -2.02020
C          1.69590       -1.72430       -2.63050
C         -0.26520        0.35300       -3.15500
C         -0.99590        1.63780       -2.73410
H         -1.50310        2.30430       -4.60900
H         -2.52180        2.82170       -3.43800
C          3.16350        1.03850       -3.13340
C          4.15690        2.02340       -3.23810
C          4.29720        2.99540       -2.23230
C          3.44140        2.97560       -1.12070
C          2.44980        1.98630       -1.01420
C          2.75020       -2.35970       -1.93210
C          3.37020       -3.50540       -2.44770
C          2.93850       -4.05300       -3.66830
C          1.88520       -3.44280       -4.36460
C          1.27140       -2.28560       -3.85360
H         -0.24670        2.43510       -2.52250
H         -1.53780        1.45260       -1.78770
H          3.06940        0.27470       -3.91450
H          4.82810        2.03080       -4.10510
H          5.07680        3.76160       -2.31350
H          3.55110        3.72530       -0.32840
H          1.79110        1.96350       -0.13730
H          3.08900       -1.94630       -0.97380
H          4.18900       -3.97720       -1.89220
H          3.41550       -4.95480       -4.06840
H          1.53950       -3.86280       -5.31650
H          0.45710       -1.82240       -4.42060
H          0.27350        0.51280       -4.11080
H         -1.01980       -0.43790       -3.32150
35
pn17
P          1.23900       -0.29460       -1.66090
N         -2.53260        1.34940       -2.38660
C          2.37330        1.08560       -2.17040
C          1.81220       -1.68480       -2.75950
C         -0.37840        0.10990       -2.53680
C         -1.17860        1.21630       -1.82590
H         -3.10780        1.86680       -1.71130
C          3.61630        1.15940       -1.50040
C          4.54310        2.16660       -1.80440
C          4.23700        3.13690       -2.77360
C          3.00120        3.08580       -3.43700
C          2.07940        2.06690       -3.14160
C          1.49380       -2.99860       -2.35080
C          1.85750       -4.10300       -3.13670
C          2.56330       -3.91020       -4.33510
C          2.89860       -2.60920       -4.74400
C          2.52420       -1.50380       -3.96410
H         -0.60250        2.17390       -1.85890
H         -1.28320        0.94440       -0.75880
H          3.85510        0.41650       -0.72900
H          5.50310        2.20040       -1.27610
H          4.95510        3.93170       -3.00490
H          2.75160        3.84030       -4.19250
H          1.12360        2.04460       -3.67680
H          0.95990       -3.15480       -1.40490
H          1.59840       -5.11610       -2.80730
H          2.85730       -4.77180       -4.94570
H          3.45340       -2.45330       -5.67690
H          2.79250       -0.49230       -4.29000
H         -0.20220        0.34490       -3.60380
H         -0.97070       -0.82380       -2.51490
H         -3.61940        2.22810       -3.96190
H         -2.10180        1.44510       -4.45480
C         -2.56890        2.06210       -3.66610
H         -2.04700        3.05070       -3.65990
36
pn18
P          1.65700        0.17360       -1.35280
N         -1.18220       -0.61150       -2.15890
C          1.05940        2.09580       -3.40950
C          0.20910        2.76320       -4.30380
C         -1.10130        2.29330       -4.48530
C         -1.54520        1.16400       -3.78980
C         -0.69770        0.48520       -2.88520
C          0.63090        0.96680       -2.68100
C          2.01620       -1.49900       -2.09300
C          1.88740       -1.79760       -3.46840
C          2.16560       -3.08820       -3.94830
C          2.58130       -4.09640       -3.06360
C          2.70990       -3.81330       -1.69370
C          2.41980       -2.52800       -1.21140
C          3.29120        1.03480       -1.53900
C          3.52090        2.15140       -0.70430
C          4.73440        2.85260       -0.76290
C          5.74700        2.43310       -1.64090
C          5.53630        1.31450       -2.46320
C          4.31610        0.62160       -2.41660
H         -2.05900       -0.99150       -2.52170
H         -0.50260       -1.35730       -1.99010
H          2.08020        2.46350       -3.26130
H          0.57010        3.63850       -4.85470
H         -1.78050        2.79770       -5.18270
H         -2.56560        0.78850       -3.94490
H          1.56990       -1.01010       -4.16180
H          2.06260       -3.30490       -5.01830
H          2.79980       -5.10240       -3.43990
H          3.02870       -4.59820       -0.99800
H          2.50600       -2.31340       -0.13900
H          2.73950        2.46960       -0.00330
H          4.89360        3.72140       -0.11370
H          6.70000        2.97310       -1.67990
H          6.32420        0.98070       -3.14880
H          4.15900       -0.24650       -3.06600
22
pn19
P          1.22370       -0.97960       -1.15050
N         -1.39040        1.22030       -2.45870
C         -3.71130        0.55980       -2.16220
C         -3.35620       -0.79360       -2.27270
C         -2.01150       -1.12260       -2.47870
C         -1.05490       -0.08740       -2.57360
C         -2.69090        1.51680       -2.25970
H         -4.75040        0.86700       -2.00280
H         -4.11570       -1.58070       -2.20030
H         -1.69490       -2.16810       -2.56450
H         -2.92530        2.58720       -2.17550
C          0.41070       -0.39450       -2.76680
H          0.54380       -1.21790       -3.49340
H          0.92510        0.50540       -3.14820
C          1.30950        0.66070       -0.24940
H          1.82770        0.52370        0.71590
H          1.83520        1.43720       -0.83510
H          0.28560        1.01680       -0.04600
C          2.99400       -1.08810       -1.76230
H          3.66330       -1.26480       -0.90210
H          3.09820       -1.94560       -2.45010
H          3.32280       -0.16960       -2.28330
36
pn20
P          1.23090       -0.67920       -0.66810
N         -0.98330        0.42420       -3.50710
C         -3.07140        1.46300       -2.82180
C         -3.07540        0.71110       -1.63690
C         -2.02290       -0.18110       -1.40210
C         -0.99370       -0.29620       -2.36220
C         -2.00640        1.27750       -3.71530
H         -3.87180        2.17540       -3.04890
H         -3.88550        0.81880       -0.90620
H         -1.98630       -0.78220       -0.48660
H         -1.96530        1.84630       -4.65460
C          0.17650       -1.23000       -2.14790
H         -0.18230       -2.24870       -1.90630
H          0.77210       -1.27200       -3.07580
C          2.79680        3.48010       -2.13490
C          3.20420        2.32060       -2.81710
C          2.75470        1.06130       -2.39550
C          1.89020        0.94380       -1.28540
C          1.49060        2.11340       -0.60650
C          1.93930        3.37570       -1.02960
H          3.15130        4.46350       -2.46510
H          3.87380        2.39930       -3.68160
H          3.08350        0.16040       -2.92630
H          0.82490        2.03060        0.26100
H          1.62220        4.27670       -0.49150
C          5.01830       -3.42930       -0.92950
C          3.85660       -3.80130       -1.62100
C          2.71750       -2.97900       -1.58930
C          2.72070       -1.76830       -0.86400
C          3.89570       -1.41250       -0.15990
C          5.03360       -2.22880       -0.19870
H          5.90710       -4.06980       -0.95820
H          3.83360       -4.73420       -2.19640
H          1.82750       -3.28710       -2.14840
H          3.92150       -0.47680        0.41190
H          5.93680       -1.92710        0.34460
39
pn21
C          0.95790        1.50340        0.30720
C          2.45780        1.73920        0.30250
H          2.67040        2.81730        0.41640
C          3.09240        1.20050       -0.99930
H          2.63400        1.68930       -1.88040
H          2.87400        0.11850       -1.06170
P          4.96270        1.42130       -1.01700
H          2.90800        1.21690        1.16800
C          0.04110        2.56950        0.21290
H          0.40480        3.60140        0.14840
C         -1.33310        2.29050        0.19200
H         -2.06420        3.10380        0.11720
C         -1.75000        0.95410        0.26620
H         -2.81150        0.68460        0.25270
C         -0.76160       -0.03910        0.35970
H         -1.04650       -1.09870        0.42240
N          0.56070        0.21020        0.37890
C          5.17920        6.09550       -1.32530
H          5.22770        7.18940       -1.37490
C          5.55030        5.42690       -0.14890
H          5.89030        5.99610        0.72420
C          5.49670        4.02410       -0.09110
H          5.80090        3.50320        0.82520
C          5.05960        3.27180       -1.20220
C          4.69060        3.95720       -2.38110
H          4.36380        3.38840       -3.25940
C          4.75160        5.35720       -2.44240
H          4.46530        5.87500       -3.36550
C          6.21860       -0.01710       -5.29830
H          6.54100       -0.36370       -6.28650
C          4.91940       -0.28570       -4.84290
H          4.21800       -0.84130       -5.47640
C          4.50340        0.15960       -3.57630
H          3.48260       -0.06090       -3.24630
C          5.38310        0.87910       -2.73940
C          6.69410        1.13320       -3.20720
H          7.39850        1.68300       -2.57090
C          7.10530        0.69660       -4.47330
H          8.12370        0.91290       -4.81690
27
pn22
P          1.49410        0.29730       -0.86930
N         -1.58630       -0.29470       -1.69190
C         -1.27960        0.81530       -2.61170
C         -2.24900       -1.40030       -2.38300
C         -2.37730        0.14590       -0.54230
C          1.76110       -1.52250       -1.22400
C          3.29110        0.80010       -0.62860
C          1.30960        0.96650       -2.62960
C          0.02640        0.57770       -3.39510
H         -2.12750        0.99650       -3.31810
H         -1.17360        1.73700       -2.00910
H         -3.25650       -1.12360       -2.78610
H         -2.38030       -2.24880       -1.68800
H         -1.63290       -1.74940       -3.23010
H         -3.37240        0.57140       -0.82460
H         -1.81080        0.90740        0.02080
H         -2.55640       -0.71120        0.13150
H          2.48100       -1.70040       -2.04560
H          0.79110       -1.97790       -1.48220
H          2.13940       -2.02020       -0.31310
H          3.95110        0.46510       -1.45210
H          3.66750        0.37370        0.31830
H          3.36080        1.89960       -0.54790
H         -0.00880        1.16180       -4.33610
H          0.07900       -0.48440       -3.70230
H          1.34780        2.07020       -2.52850
H          2.19860        0.67560       -3.22570
41
pn23
P          1.45080       -0.43800       -1.86230
N         -2.93200       -1.36460       -0.16030
C          2.04570       -1.54790       -0.48570
C          1.96850        1.22470       -1.21440
C         -0.40100       -0.42540       -1.51910
C         -2.56770       -1.79320       -1.51880
C         -4.36600       -1.09760       -0.06360
C         -2.52180       -2.33430        0.85580
C          2.57740       -2.80830       -0.83220
C          3.02320       -3.69960        0.15930
C          2.94860       -3.33840        1.51330
C          2.42520       -2.08320        1.87160
C          1.97770       -1.19610        0.88120
C          3.35290        1.46710       -1.04900
C          3.82200        2.72060       -0.63550
C          2.91800        3.76930       -0.39310
C          1.54410        3.54870       -0.56590
C          1.07220        2.28840       -0.97130
C         -1.04920       -1.79560       -1.78500
H         -3.04760       -1.08460       -2.22210
H         -2.98290       -2.80730       -1.75540
H         -4.65210       -0.32140       -0.79600
H         -5.00190       -1.99970       -0.25140
H         -4.60550       -0.72080        0.94730
H         -1.42550       -2.45590        0.85500
H         -2.98460       -3.34340        0.71100
H         -2.81720       -1.96480        1.85400
H          2.64600       -3.08770       -1.89070
H          3.43520       -4.67390       -0.12860
H          3.30130       -4.02880        2.28800
H          2.36970       -1.79350        2.92780
H          1.58610       -0.21320        1.16780
H          4.06920        0.65800       -1.23770
H          4.89860        2.88080       -0.50280
H          3.28430        4.75160       -0.07350
H          0.82930        4.35880       -0.37800
H         -0.00630        2.14030       -1.08990
H         -0.61980       -0.10170       -0.48490
H         -0.84910        0.32660       -2.19840
H         -0.55340       -2.57140       -1.17170
H         -0.88910       -2.09570       -2.83850
48
pn24
P         -2.70960        2.24510       -1.22000
N          1.41890        0.39770       -2.65380
C         -4.01920        0.93450       -1.32210
C         -2.00870        1.89330        0.47090
C         -1.34830        1.52000       -2.29850
C          1.07570        1.76780       -3.08460
C          2.67950        0.39700       -2.36990
C         -5.13980        1.07940       -0.46980
C         -6.20520        0.17200       -0.51850
C         -6.18610       -0.89020       -1.43930
C         -5.09220       -1.03540       -2.30400
C         -4.01640       -0.13200       -2.24650
C         -1.55580        2.98320        1.24350
C         -0.98770        2.77760        2.51210
C         -0.87380        1.47740        3.02640
C         -1.32680        0.38350        2.26820
C         -1.88850        0.58950        1.00040
C          2.41610        2.56020       -2.96520
O          3.39130        1.56690       -2.53500
C         -0.06100        2.35700       -2.22340
C          3.44460       -0.76350       -1.87670
C          4.81870       -0.66390       -1.57730
C          5.51310       -1.78470       -1.09880
C          4.84530       -3.00600       -0.91610
C          3.47430       -3.10750       -1.21490
C          2.77600       -1.99370       -1.69330
H          0.73140        1.72310       -4.13830
H         -5.16630        1.90660        0.25070
H         -7.05510        0.29440        0.16310
H         -7.02150       -1.59820       -1.48240
H         -5.06620       -1.86220       -3.02370
H         -3.16690       -0.27630       -2.92250
H         -1.65560        4.00100        0.84660
H         -0.63980        3.63460        3.10070
H         -0.43570        1.31440        4.01790
H         -1.24130       -0.63360        2.66850
H         -2.25010       -0.26660        0.41880
H          2.76720        2.99360       -3.91720
H          2.37740        3.35660       -2.19880
H         -1.12230        0.47560       -2.01590
H         -1.72580        1.51360       -3.34030
H         -0.25890        3.39710       -2.55200
H          0.29190        2.41110       -1.17550
H          5.33360        0.29090       -1.71920
H          6.58080       -1.70350       -0.86550
H          5.39130       -3.87890       -0.53990
H          2.95040       -4.05950       -1.07280
H          1.70880       -2.04850       -1.92980
46
pn25
C          1.60580        0.67550        0.61420
C          0.85010        1.15750        1.70210
H          1.09630        2.14090        2.12410
C         -0.20640        0.41550        2.23760
H         -0.78880        0.80850        3.07930
C         -0.51680       -0.83880        1.69200
H         -1.35210       -1.41870        2.09950
C          0.23540       -1.36000        0.62140
P         -0.17570       -3.02560       -0.11150
C          1.30680       -0.59790        0.06100
C          2.69460        1.57600        0.03760
H          2.20020        2.37970       -0.54850
H          3.21980        2.09120        0.86500
C          2.16050       -1.16390       -1.08500
H          1.48730       -1.68070       -1.79430
N          3.13710       -2.19430       -0.63500
H          2.64390       -3.08170       -0.46830
H          3.51460       -1.92420        0.28320
C          2.91510       -0.05770       -1.84920
H          2.19240        0.55640       -2.42410
H          3.59320       -0.54620       -2.56990
C          3.68860        0.84470       -0.87700
H          4.38660        0.22780       -0.27710
H          4.31130        1.57790       -1.42200
C         -4.68110       -3.63780        1.02490
H         -5.74220       -3.78170        1.25810
C         -4.29980       -2.87070       -0.08920
H         -5.06330       -2.41360       -0.72920
C         -2.94190       -2.69970       -0.39490
H         -2.65260       -2.11720       -1.27830
C         -1.93890       -3.27480        0.41880
C         -2.33340       -4.04380        1.53490
H         -1.57230       -4.50670        2.17220
C         -3.69450       -4.22600        1.83170
H         -3.98340       -4.82890        2.70080
C          2.09860       -6.10710        2.58950
H          2.63190       -6.84600        3.19830
C          1.61730       -6.45730        1.31720
H          1.77520       -7.46990        0.92880
C          0.94490       -5.50660        0.53460
H          0.58440       -5.77930       -0.46490
C          0.72500       -4.19620        1.01880
C          1.21780       -3.85470        2.29730
H          1.05470       -2.84380        2.68760
C          1.90000       -4.80460        3.07510
H          2.27460       -4.52580        4.06720
55
pn26
C         -2.57640        0.23510        0.36450
H         -3.65650        0.27500        0.55780
C         -1.85950        1.39320        0.11520
H         -2.35670        2.37040        0.10110
C         -0.45860        1.30370       -0.11870
C          0.14170       -0.00630       -0.09610
C         -0.72070       -1.13260        0.14980
N         -2.02880       -1.01540        0.39100
C          1.54520       -0.12680       -0.31730
H          2.00200       -1.12160       -0.30530
C          2.31910        0.99970       -0.55380
H          3.39580        0.89510       -0.72770
C          1.72490        2.29140       -0.58160
H          2.34940        3.17100       -0.77520
C          0.36330        2.44160       -0.36820
H         -0.10120        3.43490       -0.38880
C          0.61970       -5.26150        0.24850
H          0.92180       -6.31590        0.27860
C          0.28850       -4.66330       -0.95400
H          0.31240       -5.24660       -1.88100
C         -0.11040       -3.29180       -1.01200
P         -0.57730       -2.46800       -2.61570
C         -0.19060       -2.54440        0.17080
C          0.15170       -3.14330        1.43270
C          0.56730       -4.52600        1.46760
C          0.89820       -5.12200        2.71960
H          1.21090       -6.17320        2.73340
C          0.82480       -4.39260        3.89590
H          1.08060       -4.86330        4.85200
C          0.41320       -3.03310        3.86580
H          0.35320       -2.46330        4.80010
C          0.08310       -2.42360        2.66490
H         -0.24100       -1.37830        2.65220
C         -2.45790       -6.05000       -4.97690
H         -2.92900       -6.87600       -5.52200
C         -1.19700       -5.57470       -5.36700
H         -0.67670       -6.03150       -6.21730
C         -0.58860       -4.51860       -4.66770
H          0.40120       -4.16360       -4.97400
C         -1.23880       -3.92020       -3.56860
C         -2.51840       -4.39430       -3.19540
H         -3.04360       -3.92960       -2.35150
C         -3.11630       -5.45760       -3.88540
H         -4.10320       -5.82070       -3.57540
C          3.50160       -1.64500       -4.76810
H          4.44250       -1.42810       -5.28690
C          3.48220       -2.54070       -3.68720
H          4.40880       -3.02820       -3.36100
C          2.27780       -2.82240       -3.02260
H          2.27390       -3.52730       -2.18360
C          1.07460       -2.20110       -3.42170
C          1.11040       -1.29160       -4.50250
H          0.18730       -0.78480       -4.81080
C          2.31050       -1.02270       -5.17680
H          2.31770       -0.31620       -6.01500
44
pn27
P          0.08530        1.65640       -0.75990
N         -3.65970       -1.91640       -1.10410
C          0.02330        0.45530       -2.22190
C          1.72110        2.48700       -1.05000
C         -4.59590       -3.01190       -1.34780
C         -3.67660       -0.95810       -2.21840
C         -1.13510       -0.56020       -2.13970
C         -2.53680        0.07570       -2.17450
C         -3.94370       -1.27760        0.18000
C          0.53570        0.49420        0.62350
C         -0.31920        0.43330        1.74430
C         -0.04020       -0.43140        2.81690
C          1.10120       -1.24550        2.78120
C          1.96470       -1.19120        1.67280
C          1.68540       -0.32710        0.60460
C          2.43240        3.01340        0.05410
C          3.62100        3.73310       -0.12990
C          4.12390        3.95150       -1.42320
C          3.42420        3.44470       -2.52840
C          2.23420        2.72150       -2.34480
H         -0.09650        1.07430       -3.13270
H          0.99210       -0.07210       -2.31400
H         -4.33620       -3.52270       -2.29270
H         -4.52520       -3.74980       -0.52810
H         -5.66310       -2.67950       -1.41800
H         -4.65890       -0.42050       -2.27980
H         -3.58230       -1.54750       -3.15210
H         -1.03960       -1.26170       -2.99370
H         -1.03460       -1.18180       -1.23130
H         -2.66490        0.75850       -1.31250
H         -2.63380        0.71720       -3.07370
H         -3.92350       -2.03950        0.97970
H         -3.17080       -0.52670        0.41650
H         -4.94280       -0.77260        0.20910
H         -1.20670        1.07740        1.77620
H         -0.71360       -0.46530        3.68140
H          1.32250       -1.91990        3.61670
H          2.86070       -1.82280        1.64440
H          2.37390       -0.27810       -0.24730
H          2.05470        2.84860        1.07020
H          4.15850        4.12310        0.74270
H          5.05350        4.51390       -1.56750
H          3.80650        3.60790       -3.54310
H          1.70670        2.33840       -3.22550
42
pn28
P         -2.24890        0.75210        0.29590
N          1.26900        2.26140       -2.21080
C         -1.51600        0.93200       -1.44190
C         -1.04490        1.71100        1.34390
C          2.53830        1.84210       -2.80450
C          0.36480        2.78060       -3.25030
C         -1.86330        2.26520       -2.05040
C         -1.06090        3.05160       -2.79970
C          1.49440        3.25150       -1.15460
C         -1.79810       -0.99840        0.71430
C         -2.35340       -1.53310        1.90060
C         -2.09710       -2.85630        2.28510
C         -1.29600       -3.68180        1.47790
C         -0.74940       -3.17030        0.29150
C         -0.99400       -1.83900       -0.08560
C          0.13020        1.16540        1.90490
C          0.97320        1.95340        2.70450
C          0.66170        3.30150        2.95000
C         -0.50460        3.85570        2.39840
C         -1.35580        3.06290        1.61150
H         -0.42380        0.77320       -1.46940
H         -2.01000        0.12400       -2.02350
H          2.35960        1.05620       -3.56090
H          3.09030        2.67970       -3.30200
H          3.19380        1.42440       -2.02000
H          0.34610        2.03020       -4.06810
H          0.77920        3.71510       -3.70880
H         -2.89360        2.61300       -1.88070
H         -1.49600        3.98250       -3.18950
H          2.12610        2.81110       -0.36420
H          1.99920        4.17600       -1.53330
H          0.53190        3.53860       -0.70210
H         -2.99420       -0.90030        2.52740
H         -2.53230       -3.24840        3.21170
H         -1.10260       -4.71990        1.77140
H         -0.12310       -3.80730       -0.34420
H         -0.54510       -1.45720       -1.00850
H          0.38180        0.11510        1.72050
H          1.87840        1.51190        3.13840
H          1.32040        3.91420        3.57610
H         -0.76120        4.90370        2.59290
H         -2.27940        3.49340        1.20530
48
pn29
P         -0.18500       -0.64190       -0.88030
N         -1.10970        2.00210        2.69830
C         -1.35160       -0.43830        0.60070
C          1.17830        0.55340       -0.45730
C         -1.96150        3.18600        2.79920
C         -1.77710        0.83800        3.30600
C         -0.83710       -1.09450        1.87400
C         -1.02560       -0.47660        3.14110
C          0.20260        2.25380        3.29640
C         -1.09150        0.31110       -2.18740
C         -2.42330        0.76430       -2.07400
C         -3.05790        1.40850       -3.15020
C         -2.37190        1.61790       -4.35490
C         -1.04480        1.17200       -4.48190
C         -0.41680        0.51870       -3.41410
C          1.01700        1.95600       -0.46420
C          2.09610        2.79890       -0.16070
C          3.35080        2.25330        0.16270
C          3.52260        0.86100        0.17720
C          2.44410        0.01750       -0.13740
C         -0.20480       -2.35490        1.82720
C          0.25600       -2.99120        2.98860
C          0.08720       -2.37270        4.23450
C         -0.55360       -1.12780        4.29800
H         -1.53590        0.63460        0.78260
H         -2.30450       -0.91610        0.29290
H         -2.92850        2.99700        2.29810
H         -2.17400        3.48690        3.85620
H         -1.47170        4.03850        2.29570
H         -2.77590        0.75550        2.83200
H         -1.96270        1.00440        4.39780
H          0.68870        3.09410        2.77120
H          0.14080        2.50840        4.38450
H          0.84190        1.36360        3.18320
H         -2.97830        0.62320       -1.14050
H         -4.09300        1.75330       -3.03940
H         -2.86730        2.12280       -5.19220
H         -0.49740        1.33190       -5.41840
H          0.61670        0.16770       -3.52760
H          0.04320        2.38790       -0.72070
H          1.95940        3.88700       -0.17790
H          4.19350        2.91440        0.39700
H          4.49940        0.42930        0.42570
H          2.58410       -1.07010       -0.14190
H         -0.07120       -2.84300        0.85420
H          0.74670       -3.96910        2.91640
H          0.44610       -2.85580        5.15070
H         -0.70280       -0.64230        5.27120
64
pn30
P          2.32980       -0.03690        0.09970
N         -1.20440        2.68910       -0.70060
C          1.88960        2.31460        5.03990
C          1.58190        3.39390        4.22730
C          0.93610        3.20760        2.97150
C          0.61950        1.87740        2.51240
C          0.93280        0.78970        3.38890
C          1.54640        1.00380        4.61530
C          0.56960        4.30930        2.15230
C         -0.09480        4.11430        0.95850
C         -0.43030        2.80490        0.47930
C         -0.03820        1.68210        1.24460
C         -0.38790        0.27170        0.86510
C         -1.74310       -0.18520        1.06420
C         -2.77830        0.68270        1.53060
C         -4.07330        0.22180        1.71080
C         -4.40220       -1.13360        1.44030
C         -3.42060       -2.00810        1.00380
C         -2.07930       -1.56490        0.81040
C         -1.05210       -2.46080        0.39850
C          0.24350       -2.01020        0.22080
C          0.58890       -0.63900        0.42280
C         -1.92030        3.86970       -1.16780
C         -0.71670        1.87770       -1.81590
C          2.47560       -0.19300       -1.74990
C          3.30910       -1.51460        0.67140
C          3.58120        0.46860       -2.33320
C          3.80450        0.42020       -3.71780
C          2.91220       -0.27370       -4.55280
C          1.80040       -0.91960       -3.98920
C          1.58540       -0.88420       -2.60070
C          3.57050       -1.60250        2.05780
C          4.31210       -2.67170        2.58140
C          4.82590       -3.66290        1.72700
C          4.58550       -3.57540        0.34670
C          3.83220       -2.51210       -0.17860
H          2.38170        2.46850        6.00670
H          1.82220        4.41730        4.54180
H          0.66290       -0.22840        3.09280
H          1.76010        0.14840        5.26740
H          0.82310        5.32500        2.48060
H         -0.34800        4.98410        0.34570
H         -2.53000        1.72540        1.74820
H         -4.85020        0.90770        2.06770
H         -5.43010       -1.48570        1.58450
H         -3.65800       -3.06010        0.80370
H         -1.30180       -3.51630        0.23260
H          1.03040       -2.71560       -0.06960
H         -2.42480        4.37360       -0.32700
H         -2.69470        3.54090       -1.88430
H         -1.27480        4.61280       -1.69270
H         -0.23870        0.96180       -1.45220
H         -1.56950        1.58840       -2.45700
H          0.01960        2.42940       -2.44260
H          4.27040        1.03010       -1.69020
H          4.67240        0.93460       -4.14660
H          3.07930       -0.30620       -5.63530
H          1.09520       -1.46040       -4.63160
H          0.71330       -1.39640       -2.17790
H          3.19250       -0.82030        2.72820
H          4.49960       -2.72490        3.66030
H          5.41400       -4.49290        2.13450
H          4.98600       -4.33990       -0.32980
H          3.65350       -2.45530       -1.25820
16
po_ch01
P          1.38180       -0.34090       -1.35150
O         -0.88940        1.04470       -1.61250
C          0.30800       -0.61130       -2.87620
C         -0.65050        0.63350       -2.86600
H          0.90020       -0.75190       -3.81300
H         -0.25700       -1.54960       -2.68840
H         -1.57470        0.33680       -3.48740
H         -0.12680        1.39270       -3.56510
C          2.12190        1.34860       -1.71830
H          2.95740        1.55720       -1.02190
H          2.49100        1.44840       -2.75760
H          1.28890        2.05110       -1.54790
C          2.89660       -1.37220       -1.92880
H          3.72980       -1.25270       -1.20820
H          2.62960       -2.44680       -1.94870
H          3.27130       -1.09750       -2.93690
17
po01
P          1.45990        0.09170       -1.51870
O         -1.21450       -0.07540       -1.73480
C         -0.16200        0.74100       -2.23190
H         -0.28870        1.80210       -1.91180
H         -0.14500        0.73280       -3.34910
C         -2.48530        0.36600       -2.18890
H         -3.23770       -0.31560       -1.75880
H         -2.70520        1.40440       -1.85520
H         -2.56220        0.33640       -3.29870
C          1.59490       -1.47650       -2.53370
H          2.54880       -1.98490       -2.30860
H          0.77080       -2.15050       -2.24510
H          1.53620       -1.28940       -3.62250
C          2.60860        1.20510       -2.50100
H          3.64770        0.86070       -2.35830
H          2.38730        1.21190       -3.58490
H          2.54740        2.23900       -2.11770
31
po02
P          1.24380        0.99230        0.25020
O          1.70740        2.49280       -2.05000
C          1.17200        1.24300       -1.65000
C         -0.30900        1.86580        0.76090
C         -0.20520        2.82080        1.79360
C         -1.32920        3.55090        2.21430
C         -2.57410        3.33390        1.60530
C         -2.69310        2.38410        0.57600
C         -1.56960        1.65730        0.15670
C          0.76930       -0.79990        0.32480
C          1.63500       -1.74400       -0.27840
C          1.37880       -3.11920       -0.18620
C          0.26330       -3.58340        0.53040
C         -0.58820       -2.65940        1.15440
C         -0.34020       -1.28110        1.05340
C          3.13030        2.52460       -1.99780
H          1.70770        0.39390       -2.12950
H          0.12460        1.23060       -1.99780
H          0.76850        2.99230        2.26760
H         -1.23050        4.28960        3.01780
H         -3.45240        3.90290        1.93060
H         -3.66450        2.20990        0.09890
H         -1.67900        0.90880       -0.63710
H          2.52660       -1.40170       -0.81840
H          2.05730       -3.83130       -0.66980
H          0.06590       -4.65840        0.60920
H         -1.45630       -3.01080        1.72440
H         -1.01820       -0.57380        1.54200
H          3.43650        3.53440       -2.31540
H          3.57750        1.77440       -2.68640
H          3.51020        2.33270       -0.97330
20
po03
P          1.53790       -0.40210       -1.45290
O         -1.54800        0.25790       -1.50060
C          0.35630       -0.16810       -2.91080
C         -0.82570        0.75820       -2.61950
H          0.90560        0.22400       -3.79030
H         -0.02920       -1.16980       -3.17910
H         -1.49060        0.81680       -3.51380
H         -0.47000        1.79570       -2.41840
C         -2.64690        1.08860       -1.16350
H         -3.13940        0.63340       -0.28880
H         -2.32260        2.11980       -0.89920
H         -3.38290        1.16160       -1.99510
C          2.24560        1.33190       -1.34840
H          3.12710        1.31770       -0.68310
H          2.55410        1.73610       -2.33160
H          1.50570        2.01610       -0.89810
C          2.93750       -1.21650       -2.40170
H          3.81210       -1.32900       -1.73670
H          2.62950       -2.22920       -2.71710
H          3.24650       -0.64590       -3.29840
34
po04
P         -0.43560       -1.37260        0.64160
O          3.34500       -0.05170        1.46100
C          0.98100       -0.41230        1.43050
C          2.31130       -0.72140        0.74240
C         -0.53670       -0.52010       -1.01050
C         -0.90480        0.83530       -1.16370
C         -0.93690        1.42620       -2.43490
C         -0.60270        0.67150       -3.57310
C         -0.23920       -0.67610       -3.43530
C         -0.20940       -1.26840       -2.16120
C         -1.90600       -0.63440        1.49870
C         -1.84060        0.01640        2.74940
C         -3.00950        0.46360        3.38920
C         -4.26400        0.27120        2.79230
C         -4.34300       -0.37820        1.54830
C         -3.17910       -0.83180        0.91350
C          4.61680       -0.26370        0.86960
H          0.79330        0.67750        1.41510
H          1.05300       -0.73310        2.48650
H          2.29250       -0.37850       -0.31660
H          2.49800       -1.82040        0.72830
H         -1.17980        1.42480       -0.28090
H         -1.22610        2.47870       -2.54020
H         -0.63030        1.13500       -4.56620
H          0.01670       -1.27060       -4.32030
H          0.06720       -2.32450       -2.05370
H         -0.87370        0.18390        3.23610
H         -2.93360        0.97090        4.35850
H         -5.17410        0.62260        3.29150
H         -5.31680       -0.53280        1.06840
H         -3.25620       -1.33860       -0.05650
H          5.35320        0.28470        1.48020
H          4.89230       -1.34200        0.85300
H          4.65730        0.11770       -0.17530
15
po05
P          1.51940       -0.14670       -1.30670
O         -1.34790        0.54700       -2.17570
C          0.43700       -1.06500       -2.54940
C         -0.96930       -0.50960       -2.66100
H          0.36350       -2.13420       -2.26120
H          0.87630       -1.07080       -3.57230
H         -1.68300       -1.15060       -3.25130
C          1.86280        1.41690       -2.27810
H          2.64820        1.99450       -1.76000
H          2.19790        1.21650       -3.31350
H          0.94380        2.02380       -2.30510
C          3.11930       -1.06920       -1.64670
H          3.93930       -0.57360       -1.09800
H          3.04280       -2.10340       -1.26740
H          3.38560       -1.10190       -2.72000
29
po06
P          1.34680        0.81940        0.68110
O          2.72120       -2.41360        1.95020
C          2.36290       -0.72670        0.24500
C          2.97730       -1.30750        1.49990
C          0.81990        1.38010       -1.00550
C          1.09140        0.70430       -2.21390
C          0.67410        1.24010       -3.44430
C         -0.02690        2.45440       -3.48630
C         -0.30470        3.13690       -2.29000
C          0.12250        2.60940       -1.06410
C         -0.21250        0.03430        1.31630
C         -1.17420       -0.58230        0.48730
C         -2.33050       -1.14990        1.04140
C         -2.54110       -1.10960        2.43030
C         -1.59330       -0.49620        3.26320
C         -0.43860        0.07870        2.70820
H          1.77330       -1.50040       -0.27570
H          3.18080       -0.35940       -0.40730
H          3.70640       -0.62410        2.01780
H          1.62910       -0.25020       -2.20740
H          0.89540        0.70000       -4.37240
H         -0.35300        2.86960       -4.44660
H         -0.84810        4.08860       -2.31270
H         -0.08630        3.15620       -0.13610
H         -1.02110       -0.60730       -0.59790
H         -3.07190       -1.62380        0.38740
H         -3.44710       -1.55150        2.86080
H         -1.75500       -0.45740        4.34650
H          0.29400        0.57130        3.35920
32
po07
P         -0.60230        0.24380        0.07290
O         -2.31650       -0.36610        3.09330
C         -0.18540       -0.13270        1.82110
C          0.24670       -1.15280       -0.81310
C         -3.18720       -0.16140        1.97120
C         -0.97550       -0.33400        2.91040
C          0.59650        1.63430       -0.24340
C          0.06410        2.92460       -0.44380
C          0.90930        4.02340       -0.66840
C          2.30040        3.84270       -0.70170
C          2.84370        2.56080       -0.50980
C          1.99830        1.46450       -0.28210
C          0.49670       -2.39500       -0.19460
C          1.04480       -3.46230       -0.92550
C          1.34770       -3.30630       -2.28630
C          1.09420       -2.07540       -2.91610
C          0.54270       -1.01150       -2.18900
H          0.88790       -0.18430        2.05370
H         -4.20840       -0.26840        2.36900
H         -3.00580       -0.91530        1.18350
H         -3.04950        0.84340        1.53560
H         -0.50200       -0.51980        3.88390
H         -1.02370        3.06570       -0.42860
H          0.47950        5.01950       -0.82480
H          2.96190        4.69750       -0.88270
H          3.92980        2.41450       -0.54200
H          2.42760        0.46480       -0.14920
H          0.27030       -2.52030        0.87080
H          1.24030       -4.41810       -0.42520
H          1.77750       -4.13820       -2.85560
H          1.32830       -1.94330       -3.97900
H          0.35290       -0.05510       -2.69140
24
po08
P          1.57620        0.25660       -1.40250
O         -1.28660       -0.15560       -1.71960
C          0.97450        1.89800       -3.70860
C          0.10360        2.50280       -4.63310
C         -1.26410        2.20880       -4.58810
C         -1.76520        1.31830       -3.62240
C         -0.88560        0.72360       -2.70040
C          0.51030        1.00100       -2.72900
H          2.04180        2.13970       -3.75280
H          0.49850        3.19700       -5.38310
H         -1.95530        2.66930       -5.30310
H         -2.83580        1.09590       -3.59600
C         -2.68380       -0.41090       -1.58130
H         -2.77840       -1.09360       -0.72340
H         -3.24790        0.51960       -1.37510
H         -3.10120       -0.89670       -2.48520
C          1.59900       -1.54040       -1.94880
H          2.29850       -2.10030       -1.30300
H          0.59060       -1.96360       -1.81700
H          1.90650       -1.65900       -3.00300
C          3.28600        0.75070       -1.98400
H          4.01710        0.22050       -1.34840
H          3.49120        0.49530       -3.04000
H          3.44450        1.83290       -1.83590
38
po09
P          0.74720       -0.64410       -0.62590
O         -1.17420        1.58890        0.45880
C          0.61170        1.19020       -2.70300
C          0.26940        2.36230       -3.39700
C         -0.56180        3.30300       -2.77600
C         -1.05510        3.07590       -1.48030
C         -0.71550        1.89220       -0.79400
C          0.13790        0.92650       -1.40240
C          1.39410       -0.10530        1.03430
C          2.74740        0.29600        1.07300
C          3.34400        0.70080        2.27700
C          2.60180        0.68360        3.46840
C          1.26030        0.26770        3.44540
C          0.65800       -0.11760        2.23810
C         -0.79350       -1.57620       -0.20130
C         -0.68120       -2.71200        0.63490
C         -1.79280       -3.52630        0.89530
C         -3.03540       -3.23480        0.30870
C         -3.15350       -2.12350       -0.54020
C         -2.04440       -1.30050       -0.79240
C         -1.99360        2.54770        1.12900
H          1.27060        0.44980       -3.17250
H          0.65270        2.53700       -4.40780
H         -0.83680        4.22750       -3.29670
H         -1.70520        3.82190       -1.01450
H          3.33870        0.28610        0.14880
H          4.39400        1.01560        2.28650
H          3.06870        0.98630        4.41300
H          0.67610        0.24970        4.37350
H         -0.39060       -0.43030        2.22600
H          0.28530       -2.95830        1.09130
H         -1.68590       -4.39530        1.55540
H         -3.90360       -3.87350        0.50780
H         -4.11790       -1.88930       -1.00680
H         -2.15150       -0.43570       -1.45650
H         -2.21250        2.11080        2.11480
H         -1.46420        3.51070        1.26310
H         -2.94260        2.72320        0.58580
22
po10
P         -0.00510        0.55080       -1.44060
O          0.24420        2.02310       -1.16850
P          0.73280       -0.28650        1.46340
C         -1.34580        0.23020       -2.66820
C         -0.51810       -0.41920        0.05000
C          1.45090       -0.35700       -2.11120
C          0.28520        1.41160        2.10400
C         -0.16250       -1.35670        2.71670
H         -2.28520        0.68060       -2.30570
H         -1.07890        0.70970       -3.62560
H         -1.50230       -0.85010       -2.83610
H         -1.51690       -0.05750        0.36550
H         -0.61430       -1.48640       -0.22870
H          1.79440        0.14640       -3.03060
H          1.20890       -1.40970       -2.34200
H          2.26350       -0.32960       -1.36640
H          0.49940        2.14360        1.30650
H         -0.78270        1.48860        2.38330
H          0.90430        1.64620        2.98750
H         -0.11080       -2.41740        2.41370
H         -1.22300       -1.06970        2.84410
H          0.34700       -1.26230        3.69230
23
po11
P          1.47080        0.24910       -0.89180
O         -1.48520       -0.09150       -1.76380
C         -1.26250        1.03290       -2.61480
C         -2.55230        0.12850       -0.85250
C          1.55650       -1.55030       -1.40450
C          3.30550        0.56460       -0.63030
C          1.33240        1.07270       -2.59110
C          0.03810        0.80180       -3.38790
H         -2.12070        1.14990       -3.31570
H         -1.19770        1.96770       -2.01210
H         -3.51020        0.32700       -1.38220
H         -2.34110        0.98200       -0.17340
H         -2.65860       -0.78920       -0.25170
H          2.26550       -1.72940       -2.23520
H          0.54830       -1.87790       -1.70710
H          1.86880       -2.16080       -0.53860
H          3.93060        0.23010       -1.48050
H          3.64080        0.03840        0.28110
H          3.47590        1.64440       -0.47110
H          0.03150        1.45190       -4.28500
H          0.02470       -0.24000       -3.76020
H          1.42390        2.16150       -2.40450
H          2.20630        0.78510       -3.21030
37
po12
P         -0.15550       -1.94940       -0.07040
O          2.83900       -1.46280       -3.59310
C          1.66380       -1.43320        0.00930
C          2.21750       -0.93910       -1.34190
C          2.20130       -2.00450       -2.44110
C         -0.94550       -0.30220       -0.42160
C         -0.91180        0.78180        0.48410
C         -1.50610        2.00770        0.15270
C         -2.14450        2.16950       -1.08950
C         -2.18790        1.10080       -1.99670
C         -1.59360       -0.12820       -1.66270
C         -0.55940       -2.14590        1.72980
C         -1.91680       -2.08080        2.12440
C         -2.29320       -2.30810        3.45470
C         -1.32230       -2.61930        4.42170
C          0.02580       -2.69870        4.04330
C          0.40490       -2.46430        2.71070
C          2.83330       -2.37570       -4.67770
H          1.79760       -0.65080        0.78020
H          2.23440       -2.32250        0.34080
H          3.26380       -0.60560       -1.20320
H          1.64840       -0.05650       -1.68820
H          2.73170       -2.92520       -2.09840
H          1.15710       -2.30930       -2.68230
H         -0.42820        0.65760        1.46050
H         -1.47440        2.84020        0.86570
H         -2.61010        3.12820       -1.34630
H         -2.68850        1.22040       -2.96470
H         -1.63430       -0.96650       -2.36880
H         -2.68560       -1.83900        1.38040
H         -3.35040       -2.24090        3.73800
H         -1.61630       -2.80000        5.46190
H          0.79280       -2.93980        4.78910
H          1.46500       -2.53100        2.44300
H          3.34110       -1.88100       -5.52230
H          1.79880       -2.64690       -4.98640
H          3.37490       -3.31670       -4.43150
40
po13
P         -1.70340       -0.36280        0.22790
O          2.20190       -1.35360        3.14220
C         -0.80530       -1.59770        1.33070
C         -1.71010       -1.33770       -1.35970
C          3.55030       -1.66230        2.82050
C          1.41330       -2.53250        3.30870
C         -0.69340       -1.12160        2.79150
C         -0.00430       -2.13520        3.73050
C         -0.38820        0.89520       -0.14060
C         -0.75700        1.96630       -0.98890
C          0.15490        2.98010       -1.31100
C          1.45260        2.95750       -0.77100
C          1.82540        1.91270        0.08730
C          0.91660        0.88570        0.39960
C         -2.91160       -1.98020       -1.72880
C         -2.98060       -2.75990       -2.89500
C         -1.85010       -2.89630       -3.71600
C         -0.65100       -2.25310       -3.36440
C         -0.58070       -1.48060       -2.19520
H         -1.40360       -2.52800        1.27540
H          0.18640       -1.83510        0.90060
H          4.08510       -0.70510        2.70700
H          3.63070       -2.23650        1.87110
H          4.03900       -2.25530        3.62470
H          1.39730       -3.11570        2.35950
H          1.86820       -3.19140        4.08340
H         -1.70670       -0.90600        3.18090
H         -0.13720       -0.16810        2.83510
H         -0.60500       -3.06420        3.79740
H          0.03530       -1.70730        4.75030
H         -1.77150        1.99860       -1.40600
H         -0.14880        3.79360       -1.98030
H          2.16510        3.75410       -1.01430
H          2.83320        1.88990        0.51870
H          1.24060        0.08570        1.07520
H         -3.80080       -1.86150       -1.09710
H         -3.92110       -3.25290       -3.16750
H         -1.90420       -3.49720       -4.63130
H          0.23290       -2.35150       -4.00600
H          0.35450       -0.97220       -1.93330
38
po14
P         -2.36750        0.78200        0.11060
O          1.42030        3.88580       -2.46020
C         -1.69610        0.81180       -1.66490
C         -0.91800        1.51430        1.01600
C          2.82220        3.67930       -2.48600
C          0.70440        2.66050       -2.61180
C         -1.78640        2.19980       -2.23850
C         -0.76580        2.98810       -2.63130
C         -2.19520       -1.01240        0.55250
C         -2.51880       -1.38090        1.87990
C         -2.45870       -2.71840        2.29230
C         -2.09220       -3.72270        1.38010
C         -1.78150       -3.37500        0.05760
C         -1.82900       -2.03140       -0.35270
C          0.24800        0.78870        1.34570
C          1.31210        1.41410        2.01280
C          1.22860        2.77400        2.35670
C          0.07460        3.50450        2.03550
C         -0.99380        2.87680        1.37520
H         -0.66950        0.40590       -1.70160
H         -2.34960        0.13050       -2.24560
H          3.29640        4.66810       -2.37240
H          3.15720        3.22590       -3.44650
H          3.16160        3.01930       -1.65720
H          1.00840        2.16450       -3.56750
H          0.95950        1.95550       -1.78940
H         -2.80660        2.59610       -2.33740
H         -0.99150        3.97740       -3.05120
H         -2.81390       -0.60610        2.59840
H         -2.70520       -2.97950        3.32810
H         -2.05210       -4.77040        1.69930
H         -1.49410       -4.15060       -0.66200
H         -1.56880       -1.78580       -1.38780
H          0.31700       -0.27440        1.08720
H          2.21000        0.83740        2.26530
H          2.06050        3.26120        2.87850
H          0.00170        4.56460        2.30460
H         -1.89990        3.44670        1.13770
44
po15
P         -0.16090       -0.49200       -0.93080
O         -1.12060        1.85790        2.64940
C         -1.36200       -0.45760        0.53860
C          1.09840        0.77930       -0.41970
C         -1.64760        0.71160        3.32310
C         -0.80860       -1.16940        1.76480
C         -0.91750       -0.60380        3.06420
C          0.17450        2.22200        3.12370
C         -1.12130        0.42840       -2.22350
C         -2.40070        0.99640       -2.04110
C         -3.06330        1.63120       -3.10650
C         -2.45610        1.71850       -4.36810
C         -1.18240        1.15690       -4.56390
C         -0.52990        0.50860       -3.50670
C          0.97580        2.16140       -0.67910
C          1.99040        3.05250       -0.29540
C          3.13750        2.57880        0.36310
C          3.26870        1.20650        0.63020
C          2.26190        0.31270        0.23180
C         -0.20380       -2.43760        1.63030
C          0.30490       -3.13250        2.73760
C          0.21770       -2.56250        4.01570
C         -0.39280       -1.30920        4.16530
H         -1.62220        0.58480        0.78220
H         -2.27280       -0.97670        0.17800
H         -1.67550        0.89440        4.42130
H         -2.69490        0.64290        2.97520
H          0.47900        3.11220        2.55210
H          0.14910        2.47090        4.20780
H          0.92100        1.42030        2.96010
H         -2.88740        0.95890       -1.06110
H         -4.05620        2.06630       -2.94320
H         -2.97260        2.21700       -5.19610
H         -0.70000        1.21610       -5.54650
H          0.45720        0.05880       -3.67270
H          0.08490        2.54100       -1.19120
H          1.88370        4.12230       -0.51140
H          3.92970        3.27610        0.65930
H          4.16350        0.82770        1.13790
H          2.37960       -0.76050        0.42350
H         -0.12850       -2.88280        0.63100
H          0.77130       -4.11460        2.59830
H          0.61940       -3.08790        4.88970
H         -0.47560       -0.86190        5.16460
60
po16
P          2.17500       -0.18140        0.29600
O         -0.66340        2.03430       -0.88650
C          1.10390        2.75910        5.25550
C          1.03790        3.68520        4.22710
C          0.61240        3.30310        2.92090
C          0.24630        1.92710        2.67050
C          0.32660        0.99850        3.75450
C          0.74300        1.40540        5.01230
C          0.53960        4.23480        1.84810
C          0.12400        3.84510        0.58500
C         -0.23370        2.48710        0.33630
C         -0.16630        1.52690        1.35710
C         -0.52140        0.09560        1.07540
C         -1.86420       -0.36350        1.32400
C         -2.88650        0.50740        1.80990
C         -4.17170        0.04140        2.04100
C         -4.50080       -1.31970        1.79870
C         -3.53250       -2.19400        1.33050
C         -2.20080       -1.74720        1.08410
C         -1.18780       -2.63040        0.61280
C          0.09650       -2.17230        0.38260
C          0.44510       -0.80340        0.60110
C         -0.61700        2.93540       -1.99410
C          2.21800       -0.01430       -1.55480
C          3.14080       -1.75240        0.54900
C          3.36010        0.61420       -2.10240
C          3.49770        0.77810       -3.48850
C          2.48400        0.33380       -4.35430
C          1.33750       -0.27790       -3.82140
C          1.20570       -0.45450       -2.43390
C          3.46030       -2.08990        1.88410
C          4.18050       -3.25710        2.17610
C          4.61390       -4.09700        1.13630
C          4.31730       -3.76260       -0.19390
C          3.58330       -2.60130       -0.48780
H          1.43210        3.06590        6.25490
H          1.31450        4.73200        4.40190
H          0.04940       -0.04540        3.57700
H          0.79330        0.67590        5.82900
H          0.81750        5.27940        2.03280
H          0.07420        4.58330       -0.21990
H         -2.63660        1.55640        1.99810
H         -4.94110        0.72730        2.41320
H         -5.52060       -1.67540        1.98460
H         -3.77470       -3.24730        1.14290
H         -1.44240       -3.68260        0.43610
H          0.86760       -2.86500        0.02890
H         -0.91920        2.33940       -2.86780
H          0.40490        3.32640       -2.15860
H         -1.32040        3.78170       -1.86590
H          4.14770        0.97910       -1.43130
H          4.39450        1.26160       -3.89300
H          2.58680        0.46480       -5.43740
H          0.54140       -0.62830       -4.48920
H          0.30790       -0.93400       -2.03030
H          3.14090       -1.42830        2.69910
H          4.41320       -3.50770        3.21760
H          5.18150       -5.00650        1.36360
H          4.65330       -4.41190       -1.01120
H          3.35060       -2.35430       -1.52920
21
pp01
P         -0.02530       -0.09510       -0.04520
P         -0.02660        0.09550        3.07250
C          1.02810        0.00300        1.51390
C          1.34680        0.25560        4.33910
C         -0.55530        1.88900        2.97760
C          1.34920       -0.26000       -1.31010
C         -0.55410       -1.88820        0.05580
H          1.68370       -0.88750        1.59300
H          1.67940        0.89680        1.43510
H          1.88610       -0.70390        4.42680
H          2.07280        1.05040        4.08340
H          0.90630        0.48340        5.32600
H         -1.23540        2.02380        2.11920
H          0.30190        2.57900        2.86230
H         -1.10620        2.15680        3.89640
H          1.88760        0.69960       -1.40220
H          2.07580       -1.05280       -1.05000
H          0.90960       -0.49310       -2.29620
H         -1.23490       -2.02010        0.91420
H          0.30320       -2.57780        0.17430
H         -1.10410       -2.15940       -0.86250
49
pp02
P          0.23230       -1.54630       -0.25210
P         -0.23230        1.54630       -0.25210
C          0.00000        0.00000        0.80150
C         -0.89700        2.72810        1.01830
C         -1.79100        1.10250       -1.16160
C          1.79100       -1.10250       -1.16160
C          0.89700       -2.72810        1.01830
C         -0.55510        2.65570        2.38640
C         -0.98730        3.64060        3.28980
C         -1.76760        4.71750        2.84440
C         -2.11040        4.80500        1.48480
C         -1.67660        3.82480        0.58200
C         -3.00690        0.78430       -0.51760
C         -4.13950        0.43560       -1.26670
C         -4.07460        0.40540       -2.67070
C         -2.87510        0.72780       -3.32200
C         -1.74030        1.07610       -2.57060
C          0.55510       -2.65570        2.38640
C          0.98730       -3.64060        3.28980
C          1.76760       -4.71750        2.84440
C          2.11040       -4.80500        1.48480
C          1.67660       -3.82480        0.58200
C          3.00690       -0.78430       -0.51760
C          4.13950       -0.43560       -1.26670
C          4.07460       -0.40540       -2.67070
C          2.87510       -0.72780       -3.32200
C          1.74030       -1.07610       -2.57060
H         -0.88380       -0.15760        1.44740
H          0.88380        0.15760        1.44740
H          0.05490        1.82570        2.75960
H         -0.71330        3.56030        4.34860
H         -2.10600        5.48450        3.55020
H         -2.72220        5.64050        1.12420
H         -1.95420        3.90470       -0.47580
H         -3.06840        0.82110        0.57660
H         -5.07720        0.18780       -0.75540
H         -4.96130        0.13310       -3.25490
H         -2.82100        0.71030       -4.41680
H         -0.80140        1.32970       -3.07750
H         -0.05490       -1.82570        2.75960
H          0.71330       -3.56030        4.34860
H          2.10600       -5.48450        3.55020
H          2.72220       -5.64050        1.12420
H          1.95420       -3.90470       -0.47580
H          3.06840       -0.82110        0.57660
H          5.07720       -0.18780       -0.75540
H          4.96130       -0.13310       -3.25490
H          2.82100       -0.71030       -4.41680
H          0.80140       -1.32970       -3.07750
48
pp03
P         -0.09370        0.03120       -0.16640
P         -0.17500        1.05110        2.65500
N          0.72400        0.81090        1.17110
C          0.33050       -0.38250        3.73360
C          0.84860        2.39940        3.41470
C          0.43900       -1.75140       -0.05440
C          0.99090        0.60090       -1.56020
H          1.73260        0.61350        1.27130
C          0.97030       -2.64000        5.30660
C         -0.36210       -2.38970        4.94710
C         -0.67840       -1.26710        4.16390
C          1.66780       -0.64190        4.10880
C          1.98650       -1.76420        4.88520
H          1.21960       -3.51570        5.91680
H         -1.15740       -3.06830        5.27630
H         -1.72000       -1.07220        3.88010
H          2.46300        0.04880        3.80360
H          3.02800       -1.95510        5.16990
C          2.24640        4.56510        4.58840
C          1.58930        3.62490        5.39920
C          0.89560        2.55310        4.81910
C          1.49620        3.36070        2.61090
C          2.19480        4.43010        3.19280
H          2.79310        5.39900        5.04300
H          1.62340        3.72150        6.49070
H          0.40090        1.81860        5.46490
H          1.45270        3.26360        1.52120
H          2.70260        5.15950        2.55090
C          1.11350       -4.48210        0.20540
C         -0.23140       -4.08570        0.23440
C         -0.56510       -2.72690        0.10650
C          1.78970       -2.16470       -0.08910
C          2.12530       -3.51880        0.04440
H          1.37640       -5.54140        0.30640
H         -1.02290       -4.83400        0.35690
H         -1.61660       -2.41540        0.13260
H          2.58300       -1.42220       -0.23770
H          3.17690       -3.82780        0.01630
C          2.48210        1.54320       -3.77610
C          1.84260        0.29390       -3.83380
C          1.10300       -0.17310       -2.73770
C          1.62200        1.86190       -1.52180
C          2.36700        2.32570       -2.61710
H          3.06440        1.90490       -4.63110
H          1.92680       -0.32530       -4.73450
H          0.62290       -1.15700       -2.79110
H          1.52880        2.47920       -0.62230
H          2.86130        3.30270       -2.56230
24
pp04
P         -0.01220        0.00530       -0.01430
P          0.01280        0.00300        4.57620
C          0.59130        0.04470        2.78110
C         -0.43240        1.81050        4.80860
C          1.69180        0.01470        5.41180
C         -1.66780        0.28310       -0.85050
C          0.71450        1.71900       -0.24760
C         -0.57670        0.13930        1.78090
H          1.15490       -0.89140        2.60420
H          1.30550        0.88050        2.63690
H         -1.35440        2.04820        4.25140
H         -0.63490        2.00200        5.87650
H          0.37090        2.49420        4.47430
H          2.19150       -0.95620        5.25330
H          1.56170        0.14850        6.49930
H          2.35260        0.81780        5.03460
H         -2.31530       -0.59640       -0.69240
H         -2.19300        1.18070       -0.47300
H         -1.51790        0.39490       -1.93790
H          1.66290        1.80750        0.30890
H          0.03020        2.52160        0.08720
H          0.94410        1.87590       -1.31560
H         -1.14750        1.07900        1.92500
H         -1.28350       -0.69400        1.95750
52
pp05
P          1.76220       -2.33640       -0.44930
P         -0.02330       -0.19650        3.15860
C          0.26530       -1.47300        1.79630
C         -1.62740       -0.78520        3.88340
C         -0.61950        1.23680        2.12980
C          1.45170       -1.06240        0.90920
C          0.24010       -2.07620       -1.48950
C          3.03050       -1.46190       -1.48520
C         -2.40410        0.13370        4.62780
C         -3.57970       -0.27320        5.27220
C         -3.99960       -1.61230        5.19860
C         -3.23310       -2.53690        4.47490
C         -2.05700       -2.12870        3.82330
C         -1.79390        1.19210        1.34600
C         -2.17530        2.29480        0.56870
C         -1.38910        3.46020        0.56220
C         -0.22130        3.51880        1.33750
C          0.15880        2.41360        2.11770
C          3.88390       -0.45700       -0.98030
C          4.88530        0.10820       -1.78790
C          5.05300       -0.32000       -3.11260
C          4.21520       -1.32480       -3.62570
C          3.22070       -1.89330       -2.81910
C         -0.05170       -0.85760       -2.14210
C         -1.22790       -0.71380       -2.89150
C         -2.13080       -1.78580       -3.00110
C         -1.85210       -3.00190       -2.35940
C         -0.67230       -3.14530       -1.60980
H          2.37020       -1.00310        1.52330
H          1.28150       -0.06360        0.46570
H         -2.08970        1.18250        4.68990
H         -4.17130        0.45900        5.83410
H         -4.91810       -1.93170        5.70380
H         -3.55230       -3.58370        4.40890
H         -1.47980       -2.86920        3.25940
H         -2.41920        0.29180        1.35530
H         -3.09020        2.24670       -0.03350
H         -1.69060        4.32210       -0.04420
H          0.39270        4.42690        1.34020
H          1.06740        2.46230        2.73020
H          3.76930       -0.09870        0.04810
H          5.53200        0.89260       -1.37740
H          5.83150        0.12470       -3.74280
H          4.33680       -1.66720       -4.66000
H          2.57130       -2.67420       -3.23310
H          0.65380       -0.02160       -2.07250
H         -1.44090        0.23690       -3.39420
H         -3.04840       -1.67240       -3.59000
H         -2.55030       -3.84250       -2.44540
H         -0.45040       -4.09850       -1.11440
H          0.48410       -2.44050        2.28630
H         -0.65180       -1.60350        1.19190
92
pp06
P         -0.20010        0.00180        0.39870
P          0.26320        0.11470        3.72590
C          1.58400        0.68620        2.50930
C         -0.15070        1.67190        4.79410
N          0.18240        1.22800        6.15720
N          1.32620        0.38990        6.20570
C          1.38020       -0.59590        5.10410
H         -1.24460        1.80180        4.77510
C          0.93540       -1.98630        5.53650
C          1.83780       -3.06250        5.47240
C          1.43800       -4.35170        5.85800
C          0.13410       -4.57350        6.32550
C         -0.77020       -3.50050        6.40390
C         -0.37430       -2.21620        6.00680
C         -1.84380        0.87070        0.81270
N         -1.81320        2.10210        0.03050
N         -1.18200        1.95800       -1.23400
C         -0.39550        0.72020       -1.36980
C         -3.02930       -0.03910        0.51000
C         -3.19640       -1.19280        1.30350
C         -4.26700       -2.06390        1.07140
C         -5.18080       -1.79990        0.03770
C         -5.01830       -0.65750       -0.75800
C         -3.94740        0.22110       -0.52320
C          0.94030        0.87720       -2.06960
C          1.48790       -0.25120       -2.71160
C          2.75750       -0.19150       -3.30300
C          3.49610        1.00160       -3.26770
C          2.95430        2.13170       -2.63520
C          1.68820        2.07040       -2.03450
C         -2.46080        3.25970        0.44470
C         -2.58870        4.29990       -0.60610
C         -1.46600        2.79570       -2.31220
O         -1.08640        2.51850       -3.45800
O         -2.92760        3.35500        1.59400
C         -3.21570        5.51870       -0.28250
C         -3.40100        6.48970       -1.27070
C         -2.97000        6.25000       -2.59190
C         -2.35540        5.03900       -2.92380
C         -2.15670        4.05830       -1.93230
C         -0.29510        1.94750        7.25720
C          0.46400        1.73630        8.51610
C          1.64040        0.95090        8.54580
C          2.09610        0.19470        7.35140
O         -1.25400        2.72220        7.13420
O          3.05690       -0.59000        7.33510
C          0.03220        2.39890        9.68180
C          0.76310        2.27080       10.86620
C          1.93360        1.48450       10.89680
C          2.37060        0.82640        9.74370
C          0.99920        1.23480        1.18820
H          2.17290       -0.22790        2.29880
H          2.26450        1.42870        2.96560
H          2.42570       -0.63750        4.75490
H          2.86510       -2.88390        5.13430
H          2.15250       -5.18100        5.80450
H         -0.17790       -5.57840        6.63210
H         -1.78960       -3.66550        6.77120
H         -1.08680       -1.38440        6.06520
H         -1.85780        1.17080        1.87270
H         -1.00240       -0.02910       -1.91580
H         -2.48040       -1.40220        2.10800
H         -4.38910       -2.95270        1.70120
H         -6.01860       -2.48240       -0.14450
H         -5.72850       -0.44210       -1.56470
H         -3.83940        1.11900       -1.14150
H          0.91140       -1.18390       -2.74690
H          3.16680       -1.07930       -3.79820
H          4.48530        1.05260       -3.73620
H          3.51820        3.07120       -2.61030
H          1.26990        2.95940       -1.55010
H         -3.55570        5.66860        0.74730
H         -3.88660        7.43910       -1.01840
H         -3.12020        7.01440       -3.36270
H         -2.00890        4.82260       -3.93960
H         -0.87300        3.01170        9.62230
H          0.42640        2.78510       11.77350
H          2.50270        1.38870       11.82850
H          3.26950        0.20170        9.73820
H          0.51110        2.21320        1.34960
H          1.82290        1.39920        0.46940
C          1.67420        5.43050        3.61410
C          2.39310        4.53060        4.41690
C          1.81630        3.31140        4.80320
C          0.50600        2.98230        4.39770
C         -0.21400        3.89270        3.59760
C          0.37050        5.10700        3.20670
H          2.12600        6.38320        3.31450
H          3.40860        4.77770        4.74780
H          2.38160        2.61920        5.43770
H         -1.24040        3.66050        3.28470
H         -0.20530        5.80810        2.59170
63
pp07
P          1.16020        1.53940       -2.03030
P         -2.08460       -0.66930       -2.47960
O          2.70310        1.76930       -2.74350
O          1.51380        0.66390       -0.62420
O         -1.44560       -0.08470       -1.01560
O         -1.17810       -2.09430       -2.72290
C          3.56600        2.74620       -2.25970
C          3.65490        3.08140       -0.89570
H          3.02320        2.57150       -0.16290
C          4.58530        4.05110       -0.48780
H          4.65540        4.30910        0.57530
C          5.42960        4.67310       -1.41960
H          6.15760        5.42260       -1.09070
C          5.33710        4.32060       -2.77740
H          5.99330        4.79610       -3.51530
C          4.40780        3.36260       -3.20230
H          4.32100        3.07890       -4.25610
C          2.11030       -0.59060       -0.50850
C          3.15050       -1.02620       -1.35070
H          3.50480       -0.38160       -2.15860
C          3.73240       -2.28360       -1.12470
H          4.54310       -2.62170       -1.78060
C          3.29750       -3.09760       -0.06800
H          3.76350       -4.07420        0.10440
C          2.26380       -2.64820        0.77110
H          1.91790       -3.27310        1.60270
C          1.66510       -1.39920        0.55390
H          0.85640       -1.03460        1.19420
C         -1.98480       -0.40120        0.22540
C         -1.65710        0.47610        1.27600
H         -1.03070        1.34640        1.05780
C         -2.11830        0.20530        2.57160
H         -1.85460        0.88580        3.38940
C         -2.90950       -0.92810        2.82470
H         -3.26440       -1.13900        3.83940
C         -3.23330       -1.79200        1.76750
H         -3.84170       -2.68470        1.95260
C         -2.77070       -1.54140        0.46530
H         -3.00710       -2.24070       -0.34390
C         -1.73650       -3.34920       -2.50210
C         -0.93550       -4.29120       -1.83290
H          0.05450       -3.98660       -1.47940
C         -1.42550       -5.58810       -1.62650
H         -0.79980       -6.32310       -1.10730
C         -2.71090       -5.94440       -2.06870
H         -3.09070       -6.95810       -1.90100
C         -3.50250       -4.99490       -2.73320
H         -4.50380       -5.26460       -3.08870
C         -3.02030       -3.69550       -2.96160
H         -3.63000       -2.95670       -3.49190
C          0.58770        0.19770       -3.24090
H          0.77090       -0.76880       -2.74170
C          1.24740        0.17840       -4.66220
H          1.51380       -0.86650       -4.90730
H          2.17530        0.76980       -4.70550
C          0.16200        0.68230       -5.63540
H          0.33250        0.35020       -6.67490
H          0.13380        1.78960       -5.64050
C         -1.14250        0.13190       -5.03040
H         -1.21610       -0.95480       -5.22900
H         -2.05530        0.61230       -5.42530
C         -0.95150        0.38380       -3.51030
H         -1.25800        1.42710       -3.28790
50
pp08
P         -0.21360        1.54920       -0.66280
P          0.40560       -1.87740       -0.66010
C          1.46170        0.77140       -0.53900
C          0.32450       -2.47810        1.09740
C          1.49170       -3.17660       -1.43750
C          1.69500       -0.55920       -0.49460
C         -0.00070        2.80630        0.69890
C          0.06090        2.58480       -2.17880
C         -0.11180       -3.79900        1.34900
C         -0.28580       -4.25620        2.66270
C         -0.03920       -3.39990        3.74920
C          0.38250       -2.08340        3.50990
C          0.56330       -1.62430        2.19480
C          1.20570       -3.55190       -2.76690
C          2.01510       -4.48240       -3.43920
C          3.11760       -5.05430       -2.78630
C          3.40860       -4.69330       -1.45940
C          2.60330       -3.76050       -0.78990
C         -0.70400        3.75540       -2.38390
C         -0.58550        4.48650       -3.57450
C          0.29110        4.05760       -4.58570
C          1.04620        2.89020       -4.39730
C          0.93140        2.15810       -3.20480
C          0.88580        3.90370        0.62580
C          1.02510        4.78100        1.71160
C          0.28480        4.57360        2.88850
C         -0.59890        3.48640        2.97230
C         -0.74280        2.61090        1.88320
H          2.31870        1.45910       -0.45160
H         -0.30680       -4.47790        0.51030
H         -0.61750       -5.28620        2.83850
H         -0.17650       -3.75790        4.77570
H          0.57950       -1.40730        4.35020
H          0.89860       -0.59570        2.02100
H          0.33930       -3.11140       -3.27520
H          1.78020       -4.76450       -4.47190
H          3.74810       -5.78360       -3.30770
H          4.26760       -5.14000       -0.94490
H          2.83060       -3.49070        0.24800
H         -1.38930        4.10270       -1.60150
H         -1.18120        5.39620       -3.71360
H          0.38180        4.62960       -5.51610
H          1.73280        2.54650       -5.17980
H          1.52650        1.24780       -3.06740
H          1.45860        4.07960       -0.29220
H          1.71560        5.62950        1.63990
H          0.39430        5.26100        3.73490
H         -1.18440        3.32190        3.88410
H         -1.44130        1.76760        1.94710
H          2.73530       -0.90610       -0.38640
56
pp09
P          1.52820        0.57210        0.82890
P         -1.17020        1.12360       -0.72300
C         -0.79320       -0.63930       -0.23440
C         -2.92200        0.97880       -1.32690
C         -0.22050        1.27680       -2.31240
C          1.07960        1.00250        2.57910
C          3.17690       -0.25760        1.03110
C          0.41770       -0.88640        0.47430
C         -1.66130       -1.71590       -0.50790
C          0.74260       -2.20710        0.84270
C         -1.33410       -3.02530       -0.11530
C         -0.12680       -3.27240        0.55350
C         -3.29040        0.72170       -2.66540
C         -4.64450        0.66490       -3.03460
C         -5.65080        0.85490       -2.07350
C         -5.29600        1.11230       -0.73860
C         -3.94390        1.18400       -0.37160
C          0.29280        0.18350       -3.04230
C          1.02430        0.39470       -4.22290
C          1.24620        1.69830       -4.69400
C          0.73880        2.79360       -3.97590
C          0.01890        2.58430       -2.79050
C          3.91090       -0.50450       -0.15240
C          5.17780       -1.10280       -0.09860
C          5.74270       -1.44560        1.14150
C          5.03060       -1.18960        2.32360
C          3.75450       -0.60420        2.27090
C          1.59460        2.21890        3.08310
C          1.31360        2.62990        4.39430
C          0.49420        1.84160        5.21960
C         -0.03770        0.64060        4.72370
C          0.25490        0.22060        3.41510
H         -2.59660       -1.52970       -1.04650
H          1.68450       -2.40200        1.36790
H         -2.01960       -3.84970       -0.34360
H          0.14060       -4.29160        0.85650
H         -2.51320        0.57140       -3.42270
H         -4.91330        0.46990       -4.07960
H         -6.70640        0.81040       -2.36440
H         -6.07420        1.27060        0.01720
H         -3.67250        1.40770        0.66790
H          0.12430       -0.83720       -2.68180
H          1.41940       -0.46480       -4.77770
H          1.81760        1.86140       -5.61500
H          0.91520        3.81500       -4.33310
H         -0.35500        3.44380       -2.22060
H          3.48320       -0.22020       -1.12210
H          5.73110       -1.29150       -1.02610
H          6.73840       -1.90190        1.18580
H          5.46750       -1.45060        3.29490
H          3.20460       -0.41270        3.19880
H          2.21860        2.84900        2.43730
H          1.72730        3.57350        4.76880
H          0.26620        2.16580        6.24140
H         -0.68110        0.02110        5.35980
H         -0.16220       -0.72040        3.04040
48
pp10
P         -1.42310       -0.20110       -0.58110
P          1.59000       -0.79440        0.22020
C         -3.00220        0.76260       -1.09190
C         -2.43500       -1.48100        0.43500
C         -0.64640        0.87250        0.74990
C          0.73890        0.66520        1.04120
C          2.64480        0.03410       -1.15610
C          3.12740       -1.11640        1.32170
C         -4.19310       -0.14320       -0.68590
C         -3.82910       -0.84840        0.62910
C          4.01500        0.32910       -0.50960
C          4.35080       -0.85800        0.40600
C         -2.98730        1.11840       -2.58790
C          2.00150        1.23290       -1.86240
C          3.10310       -2.52820        1.93000
C         -1.33360        1.90080        1.42890
C         -0.68850        2.73550        2.35450
C          0.67580        2.55500        2.61360
C          1.37320        1.52630        1.96160
C         -1.77820       -1.98230        1.72600
H         -3.05920        1.70280       -0.51380
H         -4.36020       -0.90410       -1.47550
H         -5.12920        0.44250       -0.60730
H         -3.78570       -0.11120        1.45640
H         -4.58060       -1.61030        0.91700
H         -2.53660       -2.33660       -0.26360
H          2.77870       -0.78060       -1.89670
H          4.79460        0.49810       -1.27890
H          3.94640        1.26090        0.08800
H          5.26600       -0.68650        1.00480
H          4.54120       -1.75760       -0.21450
H          3.14550       -0.38330        2.14870
H         -2.87590        0.21300       -3.21250
H         -3.92970        1.61930       -2.88250
H         -2.15340        1.79860       -2.83630
H          1.82630        2.06520       -1.15750
H          2.66250        1.60410       -2.66920
H          1.03180        0.96130       -2.31420
H          3.03110       -3.30050        1.14220
H          4.02460       -2.72240        2.51220
H          2.24240       -2.66380        2.60870
H         -2.40060        2.06190        1.24130
H         -1.25320        3.52300        2.86730
H          1.19970        3.20880        3.32080
H          2.43910        1.40220        2.18100
H         -1.63590       -1.15800        2.44750
H         -2.41360       -2.75010        2.20800
H         -0.79070       -2.43270        1.52600
53
pp11
P          0.81060       -0.52820       -1.74290
P          0.81060       -0.52820        1.74290
C         -0.69720       -0.39130       -0.68550
C         -2.12210       -0.24070       -1.13900
O         -2.94660       -0.19380        0.00000
C         -2.12210       -0.24070        1.13900
C         -0.69720       -0.39130        0.68550
C          1.00200        1.23000        2.30380
C         -0.03320        1.98230        2.90370
C          0.19750        3.31030        3.29190
C          1.45730        3.89950        3.08850
C          2.49050        3.15770        2.49660
C          2.26320        1.82900        2.10300
C          0.14700       -1.41350        3.22640
C         -0.43310       -2.68670        3.02730
C         -0.85170       -3.46030        4.11830
C         -0.67030       -2.98850        5.42910
C         -0.06750       -1.73830        5.63700
C          0.33880       -0.95380        4.54570
C          1.00200        1.23000       -2.30380
C         -0.03320        1.98230       -2.90370
C          0.19750        3.31030       -3.29190
C          1.45730        3.89950       -3.08850
C          2.49050        3.15770       -2.49660
C          2.26320        1.82900       -2.10300
C          0.14700       -1.41350       -3.22640
C         -0.43310       -2.68670       -3.02730
C         -0.85170       -3.46030       -4.11830
C         -0.67030       -2.98850       -5.42910
C         -0.06750       -1.73830       -5.63700
C          0.33880       -0.95380       -4.54570
O         -2.58870       -0.13050        2.25240
O         -2.58870       -0.13050       -2.25240
H         -1.01270        1.52300        3.07470
H         -0.61070        3.88810        3.75490
H          1.63220        4.93790        3.39280
H          3.47500        3.61270        2.33870
H          3.06790        1.24850        1.63700
H         -0.56390       -3.07540        2.00930
H         -1.31750       -4.43700        3.94400
H         -0.99130       -3.59550        6.28290
H          0.08080       -1.36260        6.65620
H          0.79700        0.02480        4.72320
H         -1.01270        1.52300       -3.07470
H         -0.61070        3.88810       -3.75490
H          1.63220        4.93790       -3.39280
H          3.47500        3.61270       -2.33870
H          3.06790        1.24850       -1.63700
H         -0.56390       -3.07540       -2.00930
H         -1.31750       -4.43700       -3.94400
H         -0.99130       -3.59550       -6.28290
H          0.08080       -1.36260       -6.65620
H          0.79700        0.02480       -4.72320
27
pp12
P         -0.08590        0.03910       -0.05610
P          0.01730       -0.02560        5.09010
C          0.55380       -0.02390        3.28380
C          0.53850       -1.77140        5.53430
C         -1.82190       -0.32750        4.87290
C         -1.76660        0.83130       -0.31440
C          0.73030        0.57030       -1.65800
C          0.69060        1.32860        1.08400
C          0.18890        1.27860        2.54480
H          0.13240       -0.90320        2.75710
H          1.65460       -0.14950        3.27680
H          1.63980       -1.83280        5.56950
H          0.15860       -2.02650        6.53850
H          0.16650       -2.52420        4.81410
H         -2.31220        0.57920        4.47940
H         -2.27530       -0.54560        5.85540
H         -2.03640       -1.17190        4.19060
H         -2.37280        0.74440        0.60330
H         -1.69730        1.90020       -0.59290
H         -2.30380        0.29350       -1.11470
H          1.80230        0.30920       -1.63290
H          0.63640        1.65650       -1.84750
H          0.27500        0.02490       -2.50230
H         -0.90840        1.42680        2.56210
H          0.61650        2.13910        3.09470
H          0.52380        2.34070        0.66190
H          1.78450        1.15290        1.06690
55
pp13
P          0.77430        1.51990        1.91020
P          1.69660       -1.52190       -2.05370
C         -0.15420       -1.71880       -1.96940
C          1.84950       -0.46620       -3.57340
C          1.96950       -0.26150       -0.68120
C          2.06160        0.13560        1.85840
C         -0.64870        0.59410        2.67160
C          1.36120        2.55160        3.33480
C          1.78780       -0.87510        0.72090
C         -0.66700       -2.94040       -1.48480
C         -2.05300       -3.14970       -1.38700
C         -2.94490       -2.14160       -1.78410
C         -2.44620       -0.92160       -2.27400
C         -1.06190       -0.71120       -2.36470
C          1.61900       -1.09930       -4.81750
C          1.73190       -0.38980       -6.02000
C          2.10040        0.96620       -6.00660
C          2.35010        1.60330       -4.78260
C          2.22330        0.89490       -3.57490
C          2.60150        2.38380        3.98750
C          3.01060        3.27330        4.99650
C          2.18650        4.34210        5.37740
C          0.94780        4.52010        4.73670
C          0.54650        3.64320        3.72050
C         -1.64200        0.08970        1.80400
C         -2.72210       -0.65550        2.30670
C         -2.83450       -0.89000        3.68590
C         -1.85630       -0.38350        4.55950
C         -0.76990        0.34840        4.05690
H          2.47590       -1.73450        0.83850
H          0.76430       -1.28320        0.82540
H          0.02820       -3.73610       -1.19030
H         -2.43530       -4.10500       -1.00900
H         -4.02670       -2.30710       -1.72060
H         -3.13890       -0.13280       -2.59080
H         -0.68100        0.23760       -2.76060
H          1.33970       -2.16010       -4.83890
H          1.53800       -0.89770       -6.97190
H          2.19450        1.52170       -6.94660
H          2.63910        2.66070       -4.76200
H          2.41000        1.41870       -2.63150
H          3.25840        1.54950        3.71880
H          3.97860        3.12290        5.48920
H          2.50660        5.03390        6.16450
H          0.29470        5.35250        5.02410
H         -0.41680        3.80080        3.21950
H         -1.56910        0.27930        0.72630
H         -3.47760       -1.04670        1.61600
H         -3.68160       -1.46240        4.08090
H         -1.93870       -0.56130        5.63830
H         -0.01350        0.74290        4.74550
H          1.29580        0.60760       -0.80760
H          3.00880        0.10690       -0.78960
H          3.04970        0.60910        1.69700
H          2.09570       -0.38390        2.83500
62
pp14
P          1.07750       -0.26000        1.88040
P         -0.21680        0.18620       -0.95440
C         -0.69220        0.15470        2.31760
C          1.96460        1.31560        2.31600
C          1.56420       -1.39240        3.27250
C         -1.64610       -0.51180        0.03120
C          0.26840       -1.26490       -2.01170
C         -1.09480        1.28940       -2.16610
C         -2.30370        0.66060        4.10640
C         -0.98150        0.63500        3.59530
C         -1.77400       -0.23350        1.44300
C         -2.70770       -1.11020       -0.64830
C         -3.95240       -1.36740       -0.02080
C         -4.15800       -0.94070        1.27990
C         -3.09770       -0.35270        2.03040
C         -3.33320        0.11960        3.35530
C          2.46270        1.61300        3.60340
C          3.12340        2.82700        3.85060
C          3.29430        3.76320        2.81910
C          2.80400        3.47730        1.53460
C          2.15090        2.26210        1.28220
C          2.94410       -1.67840        3.41630
C          3.39070       -2.63750        4.33450
C          2.46680       -3.35630        5.11190
C          1.09570       -3.10450        4.95890
C          0.64650       -2.13340        4.04850
C         -0.32610       -1.56950       -3.25610
C          0.09260       -2.68900       -3.99270
C          1.10810       -3.52220       -3.49830
C          1.70970       -3.22540       -2.26460
C          1.29880       -2.10380       -1.52970
C         -2.37170        1.84830       -1.94100
C         -2.89350        2.81960       -2.81130
C         -2.15270        3.25320       -3.92040
C         -0.87430        2.71590       -4.14840
C         -0.34630        1.75680       -3.27420
H         -2.49100        1.05050        5.11330
H         -0.15670        0.95490        4.24230
H         -2.59350       -1.34300       -1.71320
H         -4.76010       -1.84440       -0.58730
H         -5.13930       -1.04610        1.75750
H         -4.34840        0.04460        3.76340
H          2.34920        0.88460        4.41380
H          3.50500        3.04090        4.85610
H          3.80970        4.71070        3.01460
H          2.93720        4.19990        0.72100
H          1.77420        2.03890        0.27780
H          3.67720       -1.13410        2.80800
H          4.46540       -2.82740        4.44050
H          2.81460       -4.11110        5.82640
H          0.36460       -3.66410        5.55450
H         -0.42780       -1.95000        3.94760
H         -1.10970       -0.91910       -3.66010
H         -0.38010       -2.91060       -4.95700
H          1.43280       -4.39660       -4.07420
H          2.50790       -3.86690       -1.87310
H          1.77180       -1.87260       -0.56880
H         -2.96710        1.52230       -1.08240
H         -3.88940        3.23620       -2.61890
H         -2.56450        4.00720       -4.60070
H         -0.28220        3.04920       -5.00890
H          0.65850        1.35670       -3.45780
85
pp15
P          0.28860        0.09040        0.08920
P          0.15480        0.01600        4.76720
H          5.68580       -0.88550        2.00800
C          5.37700       -0.99920        3.04820
C          5.32630       -2.23230        3.78530
H          4.86570        1.10890        3.64950
H          5.57520       -3.22180        3.39790
C          4.83150       -1.94250        5.10560
H          4.64370       -2.67160        5.89570
C          4.58330       -0.52900        5.18620
H          4.18390       -0.00130        6.05270
C          4.92170        0.05250        3.91410
Fe         3.45190       -1.40610        3.68520
C          1.82330       -0.85620        2.43600
C          1.39520       -0.98520        3.83000
H          2.89810       -2.34210        1.11020
C          1.73050       -2.32770        4.26490
H          1.55370       -2.72580        5.26480
C          2.34210       -3.02790        3.17430
H          2.73490       -4.04640        3.20200
C          2.42850       -2.11820        2.06730
C          1.57610        0.33020        1.51950
H          1.04680        1.09810        2.11810
C          2.85610        1.01220        0.98920
H          2.60120        1.80580        0.26420
H          3.53300        0.29940        0.49010
H          3.41330        1.46910        1.82520
*          5.00800       -1.13010        4.20790
*          1.94390       -1.86300        3.15450
C          1.48990        4.48570        5.05220
C          0.16480        4.09210        5.30160
C         -0.19920        2.74190        5.19510
C          0.76140        1.76240        4.85640
C          2.08730        2.16870        4.60670
C          2.44830        3.52230        4.70040
H          1.77330        5.54220        5.12480
H         -0.59020        4.84120        5.56790
H         -1.23940        2.44070        5.37200
H          2.82490        1.41080        4.32670
H          3.48250        3.82710        4.49800
C          0.62530       -1.58920        9.14900
C          1.39940       -0.48970        8.74230
C          1.29310        0.00820        7.43370
C          0.40810       -0.58510        6.50930
C         -0.38490       -1.67300        6.93700
C         -0.26930       -2.17920        8.24150
H          0.70890       -1.97490       10.17160
H          2.08990       -0.01350        9.44900
H          1.89220        0.87480        7.13200
H         -1.10510       -2.12130        6.24080
H         -0.89080       -3.02720        8.55300
C         -3.46230       -1.52730        1.52320
C         -2.27450       -1.29620        0.56300
C         -1.22180       -0.35180        1.18460
C         -1.89620        0.98550        1.59350
C         -3.10040        0.76870        2.53410
C         -4.13070       -0.19890        1.92330
H         -3.09680       -2.04340        2.43490
H         -4.19830       -2.20590        1.04930
H         -2.66280       -0.85620       -0.37920
H         -1.81730       -2.26950        0.30480
H         -0.83920       -0.84610        2.10070
H         -1.16380        1.65620        2.08430
H         -2.22920        1.50910        0.67350
H         -2.73080        0.35760        3.49530
H         -3.57480        1.74290        2.76390
H         -4.58380        0.26540        1.02230
H         -4.95980       -0.38130        2.63430
C          2.56750       -2.71360       -2.19920
C          2.20010       -1.44500       -1.39820
C          0.75560       -1.51090       -0.84000
C         -0.20100       -1.69810       -2.05220
C          0.13550       -2.96930       -2.86210
C          1.59050       -2.95470       -3.36380
H          2.54900       -3.58980       -1.51750
H          3.60570       -2.63090       -2.57610
H          2.28600       -0.55670       -2.05780
H          2.93820       -1.29710       -0.59180
H          0.66990       -2.38810       -0.16470
H         -1.25470       -1.73540       -1.73440
H         -0.10730       -0.80940       -2.71020
H         -0.02440       -3.86130       -2.22120
H         -0.56510       -3.06670       -3.71420
H          1.70880       -2.14280       -4.11080
H          1.83360       -3.90110       -3.88470
67
pp16
P        -12.85490       -3.19950       -0.02420
P        -11.21120        0.08850       -1.88930
C        -13.58610       -1.82870        0.95650
C        -14.12670       -3.47110       -1.35580
C        -13.18550       -4.64930        1.10010
C        -12.67880        0.84440       -1.07910
C        -10.67920        1.46760       -3.02580
C         -9.90970        0.20670       -0.56400
Fe       -13.83540        0.17530        0.49870
C        -14.96370       -1.42040        1.13130
H        -15.81640       -1.83630        0.59250
C        -15.00420       -0.35930        2.10070
H        -15.89670        0.18410        2.41920
C        -13.65660       -0.09530        2.53050
H        -13.34710        0.68510        3.22860
C        -12.78350       -0.98730        1.82340
H        -11.69540       -1.01570        1.89820
C        -14.03320        0.55300       -1.51010
H        -14.31060       -0.19230       -2.25760
C        -14.93890        1.37370       -0.75830
H        -16.02840        1.35690       -0.82840
C        -14.16250        2.17040        0.15480
H        -14.56130        2.86290        0.89950
C        -12.77500        1.84580       -0.03780
H        -11.93320        2.24940        0.52670
C        -15.34350       -4.15910       -1.15890
H        -15.57570       -4.58040       -0.17370
C        -16.25010       -4.32040       -2.21920
H        -17.19110       -4.85850       -2.05200
C        -15.95270       -3.80260       -3.49120
H        -16.65990       -3.93430       -4.31840
C        -14.73820       -3.12870       -3.70050
H        -14.49160       -2.73410       -4.69340
C        -13.82870       -2.96940       -2.64190
H        -12.87660       -2.44850       -2.80690
C        -12.70020       -5.91180        0.68690
H        -12.18250       -6.00450       -0.27660
C        -12.86840       -7.04610        1.49360
H        -12.48950       -8.01680        1.15220
C        -13.50830       -6.93800        2.74080
H        -13.63270       -7.82240        3.37640
C        -13.98140       -5.68760        3.16650
H        -14.47950       -5.59050        4.13890
C        -13.82550       -4.55240        2.35300
H        -14.20240       -3.58340        2.69820
C        -11.41240        2.65600       -3.22680
H        -12.32880        2.83380       -2.65380
C        -10.97360        3.62060       -4.15040
H        -11.55650        4.53920       -4.29020
C         -9.79490        3.41770       -4.88390
H         -9.45230        4.17290       -5.60060
C         -9.05910        2.23490       -4.69520
H         -8.13810        2.06320       -5.26510
C         -9.50230        1.26660       -3.78390
H         -8.92260        0.34410       -3.65100
C         -9.24190        1.40200       -0.21980
H         -9.47210        2.32770       -0.75990
C         -8.27680        1.40970        0.79950
H         -7.76770        2.34560        1.05990
C         -7.96030        0.22360        1.48290
H         -7.20380        0.23180        2.27650
C         -8.60610       -0.97410        1.13670
H         -8.35370       -1.90610        1.65650
C         -9.57060       -0.98380        0.11570
H        -10.07540       -1.91940       -0.15690
*        -13.99880       -0.93820        1.70850
*        -13.71770        1.35740       -0.64610
30
pp17
P          2.46850        0.58910       -1.09220
P         -2.22040       -0.31700       -1.45100
C          1.15880        0.20440       -2.39710
C         -2.00400        1.50860       -1.89760
C          0.41950        1.46310       -2.90670
C         -0.56840        2.07860       -1.88600
H          0.44150       -0.49020       -1.91760
H          1.62800       -0.34290       -3.24020
H          1.16650        2.22830       -3.19610
H         -0.12360        1.21890       -3.84230
H         -0.64920        3.16640       -2.07870
H         -0.14010        1.98290       -0.86940
H         -2.59380        2.06000       -1.13870
H         -2.49010        1.70660       -2.87550
C         -4.06050       -0.28220       -1.09170
H         -4.43340       -1.31660       -0.99220
H         -4.24250        0.23320       -0.13220
H         -4.64240        0.22640       -1.88350
C         -2.29970       -1.09220       -3.15800
H         -2.64130       -2.13860       -3.06710
H         -2.99040       -0.55410       -3.83450
H         -1.29700       -1.10880       -3.61800
C          3.00520       -1.16400       -0.70990
H          3.90350       -1.14280       -0.06830
H          2.20480       -1.67910       -0.15060
H          3.23560       -1.75030       -1.61960
C          3.88240        1.09250       -2.21580
H          4.79670        1.23830       -1.61400
H          4.09130        0.34220       -3.00220
H          3.64980        2.05670       -2.70100
58
pp18
P          2.76810       -0.70690       -0.65620
P         -2.12480       -1.82240        2.48340
C          1.79280       -2.21060       -1.26400
C          2.04480        0.60760       -1.75720
C          4.41150       -0.98460       -1.47300
C         -1.64990       -1.96790        0.66480
C         -3.97370       -1.69510        2.39360
C         -1.68250       -0.03940        2.79360
C          0.27460       -2.10180       -1.01220
C         -0.12220       -1.98520        0.47270
C         -4.73810       -2.00140        1.24750
C         -6.14250       -1.95030        1.28500
C         -6.80700       -1.58890        2.46570
C         -6.05810       -1.28480        3.61570
C         -4.65930       -1.34700        3.58150
C         -2.42510        1.04380        2.27310
C         -2.03260        2.36610        2.52670
C         -0.88850        2.62690        3.30110
C         -0.14100        1.55960        3.82240
C         -0.53980        0.23540        3.57420
C          1.24940        1.60670       -1.15640
C          0.64480        2.60710       -1.93610
C          0.83490        2.62480       -3.32600
C          1.63000        1.63860       -3.93550
C          2.22900        0.63740       -3.15770
C          4.88570       -2.25920       -1.85290
C          6.18130       -2.42050       -2.37350
C          7.02830       -1.31300       -2.52570
C          6.57120       -0.03910       -2.14570
C          5.28270        0.12120       -1.61890
H          1.98500       -2.36740       -2.34290
H          2.19390       -3.09100       -0.72480
H         -0.21080       -2.99890       -1.44810
H         -0.12740       -1.23340       -1.56980
H          0.31460       -2.82960        1.04250
H          0.31800       -1.06530        0.90330
H         -2.07950       -2.91850        0.29160
H         -2.10510       -1.14460        0.07960
H         -4.24320       -2.27530        0.30970
H         -6.71680       -2.18840        0.38170
H         -7.90190       -1.54580        2.49230
H         -6.56690       -1.00050        4.54430
H         -4.08570       -1.11040        4.48630
H         -3.32450        0.84770        1.67770
H         -2.62200        3.19740        2.12140
H         -0.58430        3.66090        3.50130
H          0.75040        1.75660        4.42920
H          0.03850       -0.59700        3.99330
H          1.10620        1.60100       -0.06890
H          0.02940        3.37570       -1.45420
H          0.36860        3.40780       -3.93540
H          1.78400        1.65180       -5.02110
H          2.85810       -0.12140       -3.63800
H          4.24370       -3.14060       -1.74930
H          6.52530       -3.41980       -2.66600
H          8.03700       -1.43960       -2.93470
H          7.22270        0.83550       -2.25940
H          4.94020        1.12140       -1.32660
56
pp19
P          0.06050        0.17550        0.01560
P         -0.01770       -0.23100        6.00570
C          1.63470       -0.05220        6.82910
C          0.11570       -1.93430        5.27210
C          0.19460        0.80940        4.42700
C          1.13130        1.57190        0.61470
C          1.32380       -0.93600       -0.76000
C         -0.28700       -0.70170        1.66460
C         -1.28260        0.09350        2.46000
C         -1.07200        0.75460        3.62040
C          1.34000       -2.59010        5.01770
C          1.35820       -3.86640        4.43410
C          0.15440       -4.50260        4.08680
C         -1.06900       -3.86020        4.33470
C         -1.08780       -2.58930        4.93110
C          2.66020        0.81430        6.39390
C          3.85250        0.94120        7.12800
C          4.04470        0.20140        8.30420
C          3.03030       -0.66380        8.74990
C          1.83590       -0.77940        8.02690
C          2.49960        1.43110        0.93430
C          3.23850        2.52680        1.40590
C          2.62040        3.77790        1.57050
C          1.26120        3.93030        1.25520
C          0.52440        2.83600        0.77430
C          1.68070       -2.21140       -0.27250
C          2.59300       -3.01770       -0.97540
C          3.16690       -2.56370       -2.17180
C          2.81720       -1.29670       -2.66990
C          1.89860       -0.49800       -1.97730
H         -1.92740        1.28450        4.06280
H         -2.28570        0.16000        2.01510
H          0.37740        1.84790        4.76490
H          1.07680        0.47990        3.85160
H         -0.72340       -1.68510        1.40090
H          0.64820       -0.88790        2.22040
H          2.28340       -2.10160        5.28660
H          2.31640       -4.36640        4.24870
H          0.17020       -5.49950        3.63120
H         -2.01220       -4.35330        4.07190
H         -2.04580       -2.09790        5.13760
H          2.54250        1.39200        5.47090
H          4.63710        1.61870        6.77100
H          4.97600        0.29920        8.87300
H          3.16750       -1.24640        9.66830
H          1.04680       -1.45000        8.38970
H          2.99030        0.46010        0.80080
H          4.30170        2.40420        1.64490
H          3.19970        4.63340        1.93700
H          0.77440        4.90520        1.37500
H         -0.53340        2.96150        0.51410
H          1.25790       -2.58500        0.66630
H          2.85950       -4.00440       -0.57870
H          3.88020       -3.19300       -2.71600
H          3.25770       -0.93200       -3.60520
H          1.62560        0.48540       -2.38010
62
pp20
P          1.47120        2.51970       -0.74000
P         -1.47120       -2.51970       -0.74000
C         -0.65330       -0.27820       -2.22890
C         -2.39200       -2.70090        0.85840
C          0.27890       -2.84110       -0.20120
C         -0.27890        2.84110       -0.20120
C          2.39200        2.70090        0.85840
C         -1.41840       -0.63480       -0.96980
C          1.41840        0.63480       -0.96980
C          0.65330        0.27820       -2.22890
C         -1.27300       -0.55360       -3.47000
C          1.27300        0.55360       -3.47000
C         -0.64370       -0.28030       -4.68800
C          0.64370        0.28030       -4.68800
C         -1.21210        3.18090       -1.20540
C         -2.55900        3.41120       -0.88350
C         -2.98830        3.32530        0.45040
C         -2.06520        3.00340        1.45990
C         -0.72140        2.75840        1.13700
C          2.97490        1.63620        1.57920
C          3.72150        1.88460        2.74410
C          3.88960        3.19550        3.21300
C          3.31390        4.26460        2.50530
C          2.58380        4.01960        1.33530
C         -2.97490       -1.63620        1.57920
C         -3.72150       -1.88460        2.74410
C         -3.88960       -3.19550        3.21300
C         -3.31390       -4.26460        2.50530
C         -2.58380       -4.01960        1.33530
C          0.72140       -2.75840        1.13700
C          2.06520       -3.00340        1.45990
C          2.98830       -3.32530        0.45040
C          2.55900       -3.41120       -0.88350
C          1.21210       -3.18090       -1.20540
H         -2.27640       -0.99740       -3.46530
H          2.27640        0.99740       -3.46530
H         -1.15500       -0.50210       -5.63170
H          1.15500        0.50210       -5.63170
H         -2.47210       -0.31760       -1.07940
H         -1.01980       -0.13180       -0.07410
H          2.47210        0.31760       -1.07940
H          1.01980        0.13180       -0.07410
H         -0.87690        3.26540       -2.24590
H         -3.27190        3.66800       -1.67560
H         -4.03730        3.51660        0.70460
H         -2.39280        2.94430        2.50490
H         -0.00700        2.51050        1.93030
H          2.84640        0.60190        1.24250
H          4.16770        1.04490        3.28990
H          4.46940        3.38600        4.12330
H          3.44100        5.29320        2.86230
H          2.15040        4.86160        0.78080
H         -2.84640       -0.60190        1.24250
H         -4.16770       -1.04490        3.28990
H         -4.46940       -3.38600        4.12330
H         -3.44100       -5.29320        2.86230
H         -2.15040       -4.86160        0.78080
H          0.00700       -2.51050        1.93030
H          2.39280       -2.94430        2.50490
H          4.03730       -3.51660        0.70460
H          3.27190       -3.66800       -1.67560
H          0.87690       -3.26540       -2.24590
66
pp21
P         -1.26440       -2.85750        0.34590
P         -0.27010        1.54560       -1.18650
C         -1.53270        0.44400       -2.01130
C         -1.13410        3.19270       -1.14930
C          0.95390        1.80600       -2.56450
C         -1.22560       -4.02550        1.79350
C          0.53880       -2.45000        0.17680
C         -1.95000       -1.31030        1.13630
C         -1.61940        0.31970       -3.41670
C         -2.54980       -0.54130       -4.01560
C         -3.41380       -1.30260       -3.21300
C         -3.33250       -1.19930       -1.81850
C         -2.39960       -0.33950       -1.19760
C         -2.40470       -0.24700        0.30250
C         -2.93550        0.91410        0.90260
C         -3.02660        1.03890        2.29570
C         -2.58620       -0.00820        3.11530
C         -2.05340       -1.16940        2.53680
C          1.93590        0.80470       -2.74630
C          2.91730        0.93710       -3.73970
C          2.94910        2.07980       -4.55720
C          1.98740        3.08570       -4.37540
C          0.99500        2.95010       -3.38980
C         -2.29090        3.51020       -1.89380
C         -2.88750        4.77740       -1.78170
C         -2.33300        5.74830       -0.93300
C         -1.18060        5.44530       -0.18940
C         -0.59330        4.17560       -0.28980
C          1.29840       -3.27810       -0.67950
C          2.67940       -3.08080       -0.82860
C          3.31900       -2.03920       -0.13620
C          2.57010       -1.19670        0.70100
C          1.18880       -1.39890        0.85810
C         -2.40150       -4.76810        2.04470
C         -2.45870       -5.68810        3.10140
C         -1.33230       -5.89700        3.91420
C         -0.15290       -5.17790        3.66600
C         -0.09960       -4.24640        2.61610
H         -0.94140        0.90530       -4.04720
H         -2.59920       -0.61540       -5.10820
H         -4.14610       -1.97790       -3.66950
H         -4.00200       -1.79160       -1.18470
H         -3.29090        1.72570        0.25870
H         -3.44640        1.95080        2.73520
H         -2.65340        0.07530        4.20650
H         -1.70790       -1.98290        3.18360
H          1.93220       -0.08230       -2.10140
H          3.66660        0.14750       -3.86920
H          3.72190        2.18730       -5.32680
H          2.00370        3.98200       -5.00700
H          0.24730        3.74030       -3.26100
H         -2.72540        2.76160       -2.56590
H         -3.78740        5.00740       -2.36440
H         -2.79920        6.73660       -0.84780
H         -0.74430        6.19650        0.47920
H          0.29550        3.93780        0.30790
H          0.79950       -4.08460       -1.23090
H          3.25560       -3.73660       -1.49170
H          4.39680       -1.87900       -0.25580
H          3.06130       -0.37460        1.23400
H          0.61220       -0.73460        1.51050
H         -3.27850       -4.62330        1.40150
H         -3.38130       -6.25100        3.28470
H         -1.37200       -6.62260        4.73470
H          0.73110       -5.33860        4.29450
H          0.82410       -3.68690        2.43330
78
pp22
P          1.84620        0.59570       -0.84150
P         -1.90500       -1.64190       -0.35870
C         -1.71050        0.03760        0.43370
C         -2.00330       -1.21620       -2.16040
C         -3.69420       -1.98510        0.04540
C          3.58590        1.19370       -0.53130
C          2.08640       -0.47550       -2.33320
C          1.69230       -0.67130        0.52270
C         -2.74870        1.01520        0.33140
C         -2.63870        2.24870        0.94380
C         -1.48610        2.57460        1.71570
C         -0.43030        1.60010        1.83950
C         -0.55170        0.32860        1.16700
C          0.55270       -0.67930        1.33890
C          0.45500       -1.62770        2.42270
C          1.51820       -2.57990        2.63350
C          2.65620       -2.54390        1.77690
C          2.74130       -1.61330        0.75980
C         -4.78490       -1.66540       -0.79240
C         -6.10000       -1.96660       -0.40160
C         -6.34880       -2.58730        0.83310
C         -5.27080       -2.91540        1.67210
C         -3.95580       -2.62550        1.27780
C         -1.63950        0.03580       -2.69840
C         -1.65740        0.24740       -4.08720
C         -2.04270       -0.78220       -4.95770
C         -2.40100       -2.03570       -4.43330
C         -2.36950       -2.25400       -3.04980
C          2.54100        0.14700       -3.52020
C          2.66820       -0.58080       -4.71060
C          2.32050       -1.94160       -4.74610
C          1.84560       -2.56390       -3.58270
C          1.72990       -1.83970       -2.38460
C          3.72800        2.31130        0.32130
C          4.99820        2.82030        0.63140
C          6.14760        2.23190        0.07960
C          6.01850        1.13170       -0.78260
C          4.74870        0.61480       -1.08510
C         -1.36030        3.83140        2.37640
C          0.70350        1.93370        2.64200
C         -0.66420       -1.65770        3.31000
C          1.41160       -3.52070        3.69890
C         -0.24350        4.12430        3.14340
C          0.79340        3.16340        3.27940
C         -0.73540       -2.58340        4.34170
C          0.30770       -3.52700        4.53710
H         -3.65070        0.76970       -0.23890
H         -3.44340        2.98900        0.85310
H          3.46870       -3.26150        1.94340
H          3.63030       -1.58590        0.12120
H         -4.60410       -1.18490       -1.76030
H         -6.93410       -1.70970       -1.06560
H         -7.37570       -2.82090        1.13640
H         -5.45380       -3.40860        2.63410
H         -3.11790       -2.89900        1.93140
H         -1.33410        0.84930       -2.03200
H         -1.36520        1.22530       -4.48730
H         -2.05680       -0.61300       -6.04060
H         -2.69790       -2.84950       -5.10540
H         -2.63930       -3.24020       -2.65140
H          2.80830        1.21100       -3.50740
H          3.03570       -0.08210       -5.61530
H          2.41430       -2.51070       -5.67820
H          1.56120       -3.62250       -3.60190
H          1.35840       -2.34220       -1.48520
H          2.83320        2.78380        0.74530
H          5.08990        3.68590        1.29810
H          7.14000        2.63350        0.31530
H          6.91100        0.66920       -1.22090
H          4.66010       -0.23830       -1.76670
H         -2.17020        4.56310        2.26720
H          1.50780        1.20090        2.75440
H         -1.47160       -0.93230        3.17000
H          2.22500       -4.24180        3.84340
H         -0.15950        5.09360        3.64800
H          1.67080        3.39360        3.89470
H         -1.60160       -2.58410        5.01340
H          0.23930       -4.25580        5.35280
58
pp23
P          0.51030       -0.17990       -2.88580
P          1.00100        1.47080        2.73560
C          1.94460        1.66550        0.21220
C          1.75290       -0.13310        3.27030
C         -0.79800        1.16490        3.02620
C          1.65950       -1.41560       -3.65730
C         -0.86630       -1.29500       -2.35840
C          2.04580        1.03580       -1.05670
C          2.83370        2.70090        0.54120
C          3.02970        1.45610       -1.96480
C          3.81200        3.11640       -0.37720
C          3.90900        2.49880       -1.62980
O          0.92670        1.21090        1.03500
O          1.17990       -0.01410       -1.30980
C          2.47040       -0.15540        4.48420
C          3.06210       -1.34650        4.93670
C          2.96080       -2.51390        4.16480
C          2.26500       -2.49190        2.94270
C          1.65660       -1.31040        2.49710
C         -1.24100        0.46560        4.16840
C         -2.61150        0.36560        4.45280
C         -3.55710        0.96180        3.60270
C         -3.12260        1.66230        2.46510
C         -1.75270        1.77520        2.18330
C         -1.38300       -2.26050       -3.24850
C         -2.51090       -3.01650       -2.89700
C         -3.13490       -2.81790       -1.65470
C         -2.62740       -1.85610       -0.76650
C         -1.50560       -1.08890       -1.11680
C          2.26890       -2.45370       -2.91930
C          3.14990       -3.34310       -3.54870
C          3.42090       -3.21490       -4.92320
C          2.81810       -2.18810       -5.66510
C          1.94900       -1.28380       -5.03110
H          2.74760        3.18630        1.51900
H          3.12060        0.94130       -2.92690
H          4.49620        3.92720       -0.10340
H          4.67450        2.81300       -2.34780
H          2.57360        0.76520        5.07280
H          3.61670       -1.35750        5.88210
H          3.43410       -3.44080        4.50890
H          2.19490       -3.40290        2.33660
H          1.12410       -1.28300        1.54020
H         -0.51310       -0.02100        4.82820
H         -2.94120       -0.18940        5.33890
H         -4.62700        0.87980        3.82430
H         -3.85270        2.12900        1.79360
H         -1.42120        2.32000        1.29270
H         -0.88900       -2.43880       -4.21120
H         -2.89680       -3.77090       -3.59270
H         -4.01460       -3.41150       -1.38050
H         -3.10540       -1.69610        0.20700
H         -1.10750       -0.34630       -0.41750
H          2.05350       -2.55030       -1.84950
H          3.62590       -4.14300       -2.96940
H          4.10900       -3.91360       -5.41300
H          3.03560       -2.08030       -6.73410
H          1.49770       -0.46380       -5.60430
67
pp24
P          2.49000       -0.79150        0.97250
P         -2.41700       -1.44080        0.27470
C         -1.86060       -1.63770       -1.48980
C         -4.12280       -2.17560        0.20090
C         -2.77040        0.38160        0.33630
C          2.86280       -2.19500       -0.18400
C          4.18110       -0.32890        1.59600
C          2.15930        0.58380       -0.23750
C         -2.59080       -2.29760       -2.49910
C         -2.06200       -2.46460       -3.78960
C         -0.56960       -1.16020       -1.82070
C         -0.78070       -1.97730       -4.09140
C         -0.02640       -1.32640       -3.10400
C          0.59230        1.54340       -1.88030
C          1.41760        2.66920       -2.01560
C          2.60330        2.76380       -1.27180
C          2.96440        1.73080       -0.39120
C          0.96770        0.51560       -1.00120
O          0.15510       -0.59000       -0.77910
C         -5.30590       -1.44470       -0.03860
C         -6.55570       -2.08470       -0.02050
C         -6.64260       -3.46340        0.22910
C         -5.47250       -4.20130        0.47190
C         -4.22530       -3.55950        0.47030
C         -2.66140        1.01740        1.59100
C         -2.92310        2.38990        1.72360
C         -3.28720        3.14840        0.59970
C         -3.39150        2.52770       -0.65570
C         -3.13510        1.15390       -0.78780
C          2.57190       -3.49970        0.26670
C          2.82390       -4.61350       -0.54940
C          3.36270       -4.43720       -1.83310
C          3.65070       -3.14280       -2.29650
C          3.40270       -2.02940       -1.47840
C          5.39540       -0.80570        1.05780
C          6.62400       -0.44920        1.63790
C          6.66170        0.39700        2.75760
C          5.45980        0.87940        3.30240
C          4.23150        0.50830        2.73470
H         -3.59110       -2.67920       -2.26810
H         -2.65500       -2.97310       -4.55820
H         -0.35750       -2.11070       -5.09330
H          1.12410        3.47460       -2.69850
H          3.25240        3.64050       -1.37720
H          3.89180        1.80930        0.18600
H         -5.25010       -0.36860       -0.23570
H         -7.46600       -1.50170       -0.20510
H         -7.61950       -3.96050        0.24140
H         -5.53210       -5.27670        0.67650
H         -3.31620       -4.13550        0.68460
H         -2.35890        0.43010        2.46650
H         -2.83290        2.87000        2.70500
H         -3.48450        4.22200        0.70070
H         -3.67430        3.11600       -1.53700
H         -3.21800        0.67440       -1.77010
H          2.13280       -3.63910        1.26190
H          2.58920       -5.62040       -0.18510
H          3.55270       -5.30570       -2.47450
H          4.06910       -2.99920       -3.30010
H          3.62570       -1.02090       -1.84630
H          5.38020       -1.46540        0.18340
H          7.55680       -0.83450        1.20890
H          7.62180        0.67430        3.20750
H          5.47750        1.53410        4.18150
H          3.29560        0.86670        3.18180
H         -0.34410        1.45880       -2.44000
H          0.98230       -0.95930       -3.31550
74
pp25
P          1.48440        1.01680       -1.52960
P          0.98640       -0.88710        2.19300
C         -0.60010       -0.05360        2.69270
C          1.28170       -2.01080        3.64390
C          2.23690        0.44930        2.50940
C          0.78110       -0.63130       -2.01220
C          2.25150        1.57410       -3.12760
C         -0.04580        2.07240       -1.47190
C         -1.29880       -0.32430        3.88230
C         -1.17760        0.86420        1.77600
C         -2.52350        0.30940        4.14880
C         -3.04790        1.23080        3.23600
C         -2.38550        1.53780        2.02960
C         -2.04600        2.73400       -0.16070
C         -2.35950        3.65380       -1.18260
C         -1.54980        3.79980       -2.31370
C         -0.40080        3.00620       -2.45990
C         -0.87630        1.97060       -0.32500
O         -0.45040        1.05370        0.61650
C          1.95460       -1.63030        4.82500
C          2.16640       -2.55960        5.85550
C          1.70340       -3.87910        5.72420
C          1.03380       -4.26990        4.55320
C          0.83350       -3.34440        3.51750
C          3.54290        0.22550        2.02060
C          4.55300        1.17910        2.20980
C          4.26770        2.38360        2.87370
C          2.97070        2.62260        3.35300
C          1.96280        1.66020        3.17770
C         -0.52470       -0.82780       -2.50830
C         -0.97630       -2.11580       -2.83910
C         -0.12750       -3.22340       -2.68710
C          1.17500       -3.03950       -2.19450
C          1.62070       -1.75520       -1.85050
C          2.00710        0.97710       -4.38310
C          2.68030        1.42660       -5.53030
C          3.60120        2.48290       -5.44280
C          3.85400        3.08450       -4.19900
C          3.19240        2.62600       -3.05020
C         -4.36940        2.10060        0.57810
C         -2.96670        2.57420        1.05760
C         -3.10240        3.94150        1.78720
H         -0.87700       -1.03140        4.60350
H         -3.06260        0.09120        5.07760
H         -3.99630        1.73100        3.46500
H         -3.26280        4.26800       -1.08830
H         -1.81870        4.52340       -3.09160
H          0.22630        3.10700       -3.35160
H          2.31740       -0.60220        4.93390
H          2.69360       -2.25070        6.76610
H          1.87130       -4.60340        6.52970
H          0.67520       -5.29990        4.44190
H          0.32770       -3.65670        2.59520
H          3.76560       -0.70270        1.48010
H          5.56190        0.98760        1.82610
H          5.05290        3.13610        3.01130
H          2.74070        3.56190        3.87010
H          0.95490        1.85160        3.56280
H         -1.19140        0.03250       -2.63610
H         -1.99540       -2.25310       -3.22030
H         -0.48190       -4.22810       -2.94530
H          1.84110       -3.90040       -2.06440
H          2.63010       -1.61960       -1.44340
H          1.29000        0.15260       -4.46120
H          2.48210        0.94960       -6.49770
H          4.12690        2.83080       -6.33970
H          4.57770        3.90450       -4.12130
H          3.41020        3.08260       -2.07650
H         -4.29590        1.13170        0.05540
H         -4.81820        2.83340       -0.11600
H         -5.05930        1.97900        1.43230
H         -2.11770        4.30200        2.13170
H         -3.76520        3.85670        2.66670
H         -3.53240        4.70630        1.11630
72
pp26
P          0.82010        0.85980       -1.88390
P         -0.64460       -0.90010        0.91270
C         -1.95340       -1.13120        2.21540
C         -0.67890       -2.52780        0.01760
C         -0.88680        1.37140       -2.39660
C          1.73330        1.03360       -3.49800
C          0.88420       -1.09340        2.03770
C          1.48750        2.44220       -1.03940
C          3.04940       -1.83430        0.98630
C          2.20180       -0.77320        1.36490
C          4.28880       -1.60760        0.37130
C          4.71520       -0.29340        0.13230
C          3.88200        0.77420        0.49580
C          2.62000        0.56070        1.09030
C          1.76700        1.74380        1.44150
C          1.50910        2.02020        2.80290
C          0.72070        3.10970        3.20170
C          0.18150        3.95930        2.22470
C          0.44610        3.70930        0.87060
C          1.22860        2.61240        0.44720
C         -1.06300       -2.50360       -1.34040
C         -1.12900       -3.68930       -2.09040
C         -0.80540       -4.91740       -1.49470
C         -0.42180       -4.95760       -0.14350
C         -0.36150       -3.77270        0.60560
C         -2.09990       -0.08780        3.16050
C         -3.10540       -0.13540        4.13500
C         -4.00330       -1.21570        4.17120
C         -3.88480       -2.24370        3.22450
C         -2.86910       -2.20390        2.25450
C          1.58340        2.12580       -4.38250
C          2.31440        2.18370       -5.57800
C          3.20840        1.15050       -5.90890
C          3.36900        0.06170       -5.03880
C          2.63510        0.00430       -3.84190
C         -1.76270        1.99480       -1.47810
C         -3.09530        2.26540       -1.82630
C         -3.58780        1.90380       -3.08980
C         -2.73550        1.26450       -4.00400
C         -1.40100        0.99840       -3.66140
H          0.68480       -0.40650        2.87640
H          0.91470       -2.11180        2.46340
H          2.57160        2.38170       -1.23770
H          1.11160        3.32710       -1.58410
H          2.72060       -2.86300        1.17810
H          4.92250       -2.45690        0.09010
H          5.68990       -0.09720       -0.32860
H          4.21910        1.80400        0.33040
H          1.96310        1.37330        3.56240
H          0.54580        3.30050        4.26660
H         -0.43140        4.82120        2.51190
H          0.03750        4.38530        0.10940
H         -1.31330       -1.54490       -1.80960
H         -1.43200       -3.65140       -3.14330
H         -0.85370       -5.84340       -2.07960
H         -0.17460       -5.91540        0.32990
H         -0.08440       -3.82610        1.66510
H         -1.42670        0.77910        3.12350
H         -3.19640        0.68030        4.86230
H         -4.79580       -1.24960        4.92770
H         -4.58600       -3.08680        3.23860
H         -2.78830       -3.01620        1.52450
H          0.87270        2.92570       -4.14320
H          2.18340        3.03440       -6.25760
H          3.77420        1.19360       -6.84690
H          4.06040       -0.74970       -5.29510
H          2.75610       -0.84880       -3.16350
H         -1.40430        2.26430       -0.47950
H         -3.75370        2.75630       -1.09990
H         -4.62990        2.11260       -3.35830
H         -3.10880        0.97250       -4.99300
H         -0.74740        0.50700       -4.39100
68
pp27
P         -3.85320       -1.11770       -0.64060
P          3.85320        1.11770       -0.64060
C          1.23160        1.38750       -1.18750
C          4.62090       -0.54640       -0.40400
C          3.99270        1.79770        1.07990
C         -3.99270       -1.79770        1.07990
C         -4.62090        0.54640       -0.40400
O          2.21620        0.59160       -0.61600
O         -2.21620       -0.59160       -0.61600
C          1.34350        2.78950       -1.21750
C          0.31760        3.56890       -1.76910
C         -0.83460        2.95140       -2.27600
C         -0.94970        1.55640       -2.22440
C          0.07020        0.74150       -1.69030
C         -0.07020       -0.74150       -1.69030
C          0.94970       -1.55640       -2.22440
C          0.83460       -2.95140       -2.27600
C         -0.31760       -3.56890       -1.76910
C         -1.34350       -2.78950       -1.21750
C         -1.23160       -1.38750       -1.18750
C          2.92890        1.75590        2.00390
C          3.07840        2.32110        3.28090
C          4.28780        2.93260        3.64680
C          5.34960        2.98520        2.72800
C          5.19970        2.42990        1.44920
C          5.50200       -0.99680       -1.40850
C          6.12810       -2.24920       -1.29800
C          5.86910       -3.06310       -0.18510
C          4.98720       -2.62400        0.81880
C          4.37150       -1.36990        0.71490
C         -5.19970       -2.42990        1.44920
C         -5.34960       -2.98520        2.72800
C         -4.28780       -2.93260        3.64680
C         -3.07840       -2.32110        3.28090
C         -2.92890       -1.75590        2.00390
C         -5.50200        0.99680       -1.40850
C         -6.12810        2.24920       -1.29800
C         -5.86910        3.06310       -0.18510
C         -4.98720        2.62400        0.81880
C         -4.37150        1.36990        0.71490
H          2.22840        3.27260       -0.78920
H          0.41910        4.66020       -1.78860
H         -1.64350        3.55230       -2.70600
H         -1.84750        1.07310       -2.62270
H          1.84750       -1.07310       -2.62270
H          1.64350       -3.55230       -2.70600
H         -0.41910       -4.66020       -1.78860
H         -2.22840       -3.27260       -0.78920
H          1.98520        1.28010        1.71580
H          2.24520        2.28300        3.99280
H          4.40160        3.37440        4.64350
H          6.29430        3.46680        3.00660
H          6.02960        2.48650        0.73250
H          5.69620       -0.36110       -2.28140
H          6.81420       -2.58980       -2.08210
H          6.35540       -4.04160       -0.09650
H          4.78530       -3.26120        1.68780
H          3.69660       -1.02290        1.50500
H         -6.02960       -2.48650        0.73250
H         -6.29430       -3.46680        3.00660
H         -4.40160       -3.37440        4.64350
H         -2.24520       -2.28300        3.99280
H         -1.98520       -1.28010        1.71580
H         -5.69620        0.36110       -2.28140
H         -6.81420        2.58980       -2.08210
H         -6.35540        4.04160       -0.09650
H         -4.78530        3.26120        1.68780
H         -3.69660        1.02290        1.50500
80
pp28
P          2.44650       -1.29660       -1.34150
P         -2.44650        1.29660       -1.34150
O         -1.52540        0.65220       -0.04500
C         -4.12820        0.79160       -0.74450
C         -2.12300       -0.06590       -2.54780
C          2.12300        0.06590       -2.54780
C          4.12820       -0.79160       -0.74450
O          1.52540       -0.65220       -0.04500
C         -0.84650        2.85860        0.82290
C         -0.79860        1.43610        0.83110
C         -0.09790        3.58100        1.73640
C          0.73130        2.93130        2.69500
C          0.77650        1.48830        2.70510
C         -0.00970        0.74700        1.76000
C          0.00970       -0.74700        1.76000
C         -0.77650       -1.48830        2.70510
C         -0.73130       -2.93130        2.69500
C          0.09790       -3.58100        1.73640
C          0.84650       -2.85860        0.82290
C          0.79860       -1.43610        0.83110
C         -2.11410        0.27090       -3.91540
C         -1.94550       -0.72570       -4.89100
C         -1.75880       -2.06010       -4.50250
C         -1.74240       -2.39860       -3.13720
C         -1.93260       -1.41010       -2.16250
C         -4.33160       -0.04670        0.37010
C         -5.63440       -0.39590        0.75830
C         -6.74150        0.08180        0.03850
C         -6.54450        0.92310       -1.06870
C         -5.24450        1.28480       -1.45170
C          5.24450       -1.28480       -1.45170
C          6.54450       -0.92310       -1.06870
C          6.74150       -0.08180        0.03850
C          5.63440        0.39590        0.75830
C          4.33160        0.04670        0.37010
C          1.93260        1.41010       -2.16250
C          1.74240        2.39860       -3.13720
C          1.75880        2.06010       -4.50250
C          1.94550        0.72570       -4.89100
C          2.11410       -0.27090       -3.91540
C          1.51550        3.65980        3.63670
C          1.62060        0.84130        3.66210
C         -1.62060       -0.84130        3.66210
C         -1.51550       -3.65980        3.63670
C          2.32230        3.00240        4.55240
C          2.37510        1.58140        4.56070
C         -2.37510       -1.58140        4.56070
C         -2.32230       -3.00240        4.55240
H         -1.47640        3.37010        0.08760
H         -0.13950        4.67670        1.72830
H          0.13950       -4.67670        1.72830
H          1.47640       -3.37010        0.08760
H         -2.23330        1.31850       -4.21830
H         -1.94630       -0.45560       -5.95330
H         -1.61950       -2.83860       -5.26170
H         -1.58820       -3.44030       -2.83220
H         -1.92390       -1.67540       -1.10040
H         -3.47000       -0.41870        0.93420
H         -5.78310       -1.04720        1.62760
H         -7.75710       -0.19530        0.34380
H         -7.40520        1.30640       -1.62920
H         -5.09720        1.95410       -2.30960
H          5.09720       -1.95410       -2.30960
H          7.40520       -1.30640       -1.62920
H          7.75710        0.19530        0.34380
H          5.78310        1.04720        1.62760
H          3.47000        0.41870        0.93420
H          1.92390        1.67540       -1.10040
H          1.58820        3.44030       -2.83220
H          1.61950        2.83860       -5.26170
H          1.94630        0.45560       -5.95330
H          2.23330       -1.31850       -4.21830
H          1.46930        4.75600        3.62000
H          1.66040       -0.25250        3.67380
H         -1.66040        0.25250        3.67380
H         -1.46930       -4.75600        3.62000
H          2.92010        3.57500        5.27040
H          3.01540        1.06670        5.28610
H         -3.01540       -1.06670        5.28610
H         -2.92010       -3.57500        5.27040
