169
S29
 C                 -0.40776900   -1.78739600   -3.56571200
 C                 -1.42723800   -1.84439700   -2.60487900
 C                 -2.77322800   -1.46081100   -2.90707400
 C                 -3.10467800   -1.06388000   -4.26069200
 C                 -2.06779700   -1.07974900   -5.24937000
 C                 -0.76043100   -1.41366100   -4.91279100
 H                 -3.50719400   -1.64693900   -0.85812500
 H                 -1.18228600   -2.11078600   -1.56275900
 C                 -3.77720700   -1.36305900   -1.89000900
 C                 -4.44093200   -0.62407100   -4.53665000
 H                 -2.31778100   -0.79809700   -6.28758900
 H                  0.02035300   -1.39778300   -5.68912400
 C                 -5.38998700   -0.52687900   -3.52465000
 C                 -5.06367500   -0.87696600   -2.16391300
 H                 -4.70003700   -0.32471300   -5.56774700
 H                 -6.39682900   -0.14225000   -3.75119100
 C                  2.84394200   -2.45216400    2.28440500
 C                  2.59968800   -2.95799700    0.98088900
 C                  3.62931400   -3.25955300    3.16128700
 C                  3.13634700   -4.16624100    0.49433100
 H                  2.00974700   -2.33410100    0.29054900
 C                  4.18570700   -4.47879900    2.70904700
 C                  3.94646900   -4.92901800    1.38685000
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 C                 -6.02844100   -0.59655100   -1.05588700
 C                 -7.40927200   -0.95121000   -1.11946500
 C                 -5.59068200    0.10726300    0.09449800
 C                 -8.29692600   -0.56864700   -0.08693500
 C                 -6.44338900    0.50500700    1.14178400
 H                 -4.52742300    0.39070200    0.15443700
 C                 -7.82168400    0.15507600    1.03543100
 H                 -9.35699800   -0.84421300   -0.15277900
 O                  3.77236700   -2.80927300    4.46343100
 O                  4.48452200   -6.09621000    0.87962700
 O                 -7.80191800   -1.71949500   -2.20297800
 O                 -8.64451900    0.57336600    2.06489500
 C                  2.90364800   -4.63114500   -0.95440000
 H                  3.78967900   -5.21265900   -1.28725800
 H                  2.04402100   -5.34138900   -0.98222000
 C                  2.39054500   -1.07289000    2.64052300
 C                  1.11853000   -0.60981900    2.27518600
 C                  0.71592500    0.74774900    2.49500800
 C                  1.65916000    1.67366700    3.08802600
 C                  2.95691600    1.18764300    3.45224400
 C                  3.31081000   -0.14092400    3.24740700
 H                 -1.27348900    0.50413600    1.65327500
 H                  0.39418500   -1.30083600    1.81044900
 C                 -0.58561900    1.21758200    2.13537100
 C                  1.24229400    3.02858600    3.29082500
 H                  3.68403900    1.89122800    3.89490200
 H                  4.31889000   -0.48611700    3.52156600
 C                 -0.03743100    3.45160300    2.94370000
 C                 -0.99290300    2.54507000    2.35453600
 H                  1.95174000    3.74017600    3.74913400
 H                 -0.33202800    4.49109700    3.14684300
 C                  1.00678800   -2.08416200   -3.18496300
 C                  1.32546400   -3.19020500   -2.35678200
 C                  2.08121600   -1.21381300   -3.55012300
 C                  2.63151800   -3.48717200   -1.92224500
 H                  0.50580600   -3.85546500   -2.03396100
 C                  3.41137400   -1.50226800   -3.16323900
 C                  3.68879100   -2.63691800   -2.36436300
 H                  4.22069500   -0.83413100   -3.48710700
 C                 -2.39951000    2.95070300    2.04418100
 C                 -2.77793800    4.23681800    1.53984400
 C                 -3.45103900    2.01970000    2.27235100
 C                 -4.13830100    4.53565300    1.27880300
 C                 -4.81062100    2.28792900    2.03472700
 H                 -3.19358600    1.04008400    2.70854500
 C                 -5.14468900    3.56780700    1.50539000
 H                 -4.41573500    5.52447300    0.89305800
 O                  1.75126400   -0.08988600   -4.27753800
 O                  4.95822700   -2.98116600   -1.94652200
 O                 -1.76987700    5.15487300    1.31104800
 O                 -6.48134500    3.78185400    1.23350800
 C                 -5.89770900    1.26895900    2.35806600
 H                 -5.48503800    0.53448400    3.08939400
 H                 -6.73708900    1.78002600    2.87354300
 C                  4.76031000   -3.43911300    5.31532100
 H                  4.61862600   -2.96170100    6.31171900
 H                  4.55529000   -4.52775800    5.43741400
 C                  6.24814800   -3.20944200    4.86746300
 O                  7.08299800   -4.08189700    5.25699900
 O                  6.49870600   -2.15250300    4.19435400
 C                  5.28827500   -6.93783600    1.74579900
 H                  5.73117700   -7.70131600    1.06696100
 H                  6.13322200   -6.36158500    2.19101200
 C                  4.48126800   -7.68601900    2.87174200
 O                  5.20887800   -8.22624800    3.76627100
 O                  3.21520300   -7.71364900    2.77535100
 C                  6.10580600   -2.27948400   -2.49037000
 H                  6.01888800   -1.18039000   -2.33145000
 H                  6.96641400   -2.62621000   -1.87675600
 C                  6.41779900   -2.57931200   -4.00114800
 O                  7.35919100   -1.86852900   -4.48212600
 O                  5.75187200   -3.48771900   -4.58826200
 C                  2.57078300    1.10484400   -4.21142500
 H                  3.12245700    1.14985300   -3.24592900
 H                  3.33041000    1.09913800   -5.03003800
 C                  1.67473600    2.38449500   -4.33835500
 O                  2.32610700    3.48289500   -4.30740500
 O                  0.41828000    2.24385300   -4.45348500
 C                 -2.12402900    6.55579200    1.13294900
 H                 -2.83973700    6.87466900    1.92456100
 H                 -1.16796500    7.10543900    1.29244300
 C                 -2.67012900    6.93497000   -0.29265700
 O                 -3.55873900    7.84735600   -0.31342800
 O                 -2.15805700    6.34242400   -1.29543800
 C                 -6.95300300    5.13324700    0.99795900
 H                 -6.41154700    5.61227800    0.14862400
 H                 -8.01295500    5.01168900    0.68058500
 C                 -6.91555500    6.07236600    2.26044700
 O                 -7.21042300    7.28622000    2.01519500
 O                 -6.63343500    5.55187800    3.38469500
 C                -10.03199400    0.15409200    2.08481200
 H                -10.49671700    0.75383900    2.89974500
 H                -10.55190000    0.43197300    1.13782900
 C                -10.25898700   -1.36988000    2.40477000
 O                 -9.26477000   -2.05111200    2.80549600
 O                -11.46195800   -1.76022800    2.25522600
 C                 -9.21247400   -1.82020700   -2.51539400
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 H                 -9.78628000   -2.27177600   -1.67284600
 C                 -9.88299800   -0.47247200   -2.96989900
 O                -11.15388100   -0.46951000   -2.92935800
 O                 -9.12274500    0.46735300   -3.37239800
 C                  7.93756100   -0.31589500    1.01602700
 C                  6.94537100   -1.35181600    1.03146700
 C                  5.62856200   -1.10585200    0.65657700
 C                  5.22686500    0.19416800    0.23093000
 C                  6.23282500    1.23672500    0.16102600
 C                  7.58660000    0.97604800    0.55772700
 C                  3.88641200    0.52693300   -0.10501000
 C                  3.51460900    1.81479800   -0.50428100
 N                  4.54483500    2.77028000   -0.63383700
 C                  5.82768600    2.50803100   -0.30494300
 C                  2.12159600    2.23457700   -0.77742200
 C                  1.79556400    3.62235600   -0.85531700
 C                  2.90494200    4.64107600   -0.65767500
 C                  4.21206800    4.10347200   -1.24142900
 C                  1.09187200    1.24503400   -0.92203800
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 C                 -0.50836500    3.07088100   -1.26774200
 C                  0.46811800    4.05389500   -1.10995100
 O                  9.22887700   -0.49225700    1.43775600
 C                  9.60708200   -1.76493000    2.02805000
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 O                 -1.36776000    0.95553900   -1.25080000
 C                 -2.38896600    1.88025400   -1.71797500
 O                 -1.85738800    3.22858200   -1.52062100
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 H                 10.65570600   -1.63976200    2.36602100
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 H                 10.12641400    2.87270100   -0.40984600
 H                 10.18929200    1.06154200   -0.35664900
 H                  9.06203200    1.89902100   -1.51128500
 H                 -2.57777600    1.71691800   -2.80602800
 H                 -3.31401500    1.75936700   -1.11719200

 