25
aziridine-CO2-I-TS
N       -1.857554000     -1.642341000      0.178663000
C       -0.240067000     -0.449157000      0.357995000
C       -0.631368000     -1.514661000     -0.579331000
H        0.002138000     -2.409957000     -0.556500000
H       -0.845141000     -1.193897000     -1.603264000
C       -1.930679000     -2.657858000      1.208374000
H       -2.075704000     -3.660064000      0.763836000
H       -2.784903000     -2.436990000      1.857623000
H       -1.008174000     -2.682205000      1.806730000
C       -0.528933000      0.968520000      0.234836000
C       -1.015926000      3.732169000      0.104946000
C       -0.886989000      1.574519000     -0.986108000
C       -0.424611000      1.775371000      1.387902000
C       -0.665900000      3.143256000      1.324657000
C       -1.124852000      2.944954000     -1.045337000
H       -0.989510000      0.966213000     -1.883553000
H       -0.141603000      1.314434000      2.338009000
H       -0.579984000      3.755208000      2.225860000
H       -1.399168000      3.405397000     -1.997707000
H       -1.203868000      4.807708000      0.051076000
I        2.725538000     -0.476310000     -0.111428000
H        0.082812000     -0.788969000      1.343536000
C       -3.132342000     -1.104358000     -0.392125000
O       -2.997275000     -0.512943000     -1.472498000
O       -4.129919000     -1.338630000      0.299313000
38
step(a)
N       -0.457429000      1.828940000     -0.230841000
C        1.010682000      1.919441000     -0.126920000
C        0.131623000      2.534279000      0.898169000
H        1.461098000      2.622472000     -0.838248000
H        0.050030000      3.626731000      0.901150000
H       -0.000202000      2.066783000      1.878041000
C       -1.103877000      2.630148000     -1.262494000
H       -2.147449000      2.824190000     -0.973797000
H       -1.100417000      2.078623000     -2.213849000
H       -0.599615000      3.600652000     -1.416681000
C        1.799989000      0.663709000      0.055975000
C        3.282205000     -1.718914000      0.286752000
C        1.797641000     -0.067127000      1.253939000
C        2.567843000      0.188708000     -1.018752000
C        3.302273000     -0.992148000     -0.905961000
C        2.529601000     -1.251990000      1.366424000
H        1.235820000      0.295062000      2.118607000
H        2.591538000      0.754595000     -1.954366000
H        3.895200000     -1.345455000     -1.753462000
H        2.520440000     -1.805792000      2.308676000
H        3.858824000     -2.642801000      0.377629000
N       -1.455929000     -0.721805000      0.173771000
C       -2.519368000     -0.741805000      1.222186000
H       -2.069065000     -0.280253000      2.112436000
H       -2.728510000     -1.791281000      1.473313000
C       -1.781789000     -1.332306000     -1.147538000
H       -2.602231000     -0.747362000     -1.585155000
H       -0.896616000     -1.168058000     -1.778260000
C       -3.782341000     -0.009737000      0.817401000
H       -4.305005000     -0.497812000     -0.017791000
H       -3.580017000      1.036051000      0.542713000
H       -4.471804000     -0.001673000      1.673552000
C       -2.124747000     -2.806209000     -1.073052000
H       -2.265092000     -3.190034000     -2.093579000
H       -3.056062000     -2.995334000     -0.520060000
H       -1.314870000     -3.388154000     -0.606380000
H       -0.629433000     -1.199249000      0.552889000
H       -1.111461000      0.301861000      0.015336000
39
step(b)-Br
N       -0.512186000     -1.558380000      0.680154000
C        1.163122000     -0.639703000      0.512259000
C        0.588944000     -1.760411000     -0.238569000
H        1.106466000     -2.718810000     -0.118282000
H        0.334928000     -1.589351000     -1.290948000
C       -0.745160000     -2.497685000      1.752587000
H       -1.182136000     -3.442400000      1.380320000
H       -1.432893000     -2.059245000      2.488751000
H        0.195972000     -2.742576000      2.268239000
C        0.912842000      0.779480000      0.227860000
C        0.440190000      3.512614000     -0.230667000
C        0.485397000      1.229093000     -1.033719000
C        1.103577000      1.722516000      1.252744000
C        0.869467000      3.077114000      1.025759000
C        0.250858000      2.584249000     -1.258908000
H        0.353956000      0.520100000     -1.853852000
H        1.442922000      1.384552000      2.235439000
H        1.023121000      3.797624000      1.832967000
H       -0.074967000      2.920230000     -2.246539000
H        0.257647000      4.574997000     -0.410932000
N       -2.804621000     -0.084799000     -0.282329000
C       -3.485920000     -0.700974000     -1.424372000
H       -2.744883000     -0.769390000     -2.237082000
H       -4.305655000     -0.064448000     -1.812671000
C       -3.642286000      0.292125000      0.858974000
H       -4.098804000     -0.622427000      1.271721000
H       -2.964833000      0.667989000      1.643549000
C       -4.028395000     -2.089979000     -1.124088000
H       -4.823843000     -2.071172000     -0.363146000
H       -3.231635000     -2.760561000     -0.766235000
H       -4.460450000     -2.531013000     -2.035139000
C       -4.724475000      1.332941000      0.586143000
H       -5.252357000      1.586196000      1.518761000
H       -5.478722000      0.973681000     -0.130694000
H       -4.290027000      2.262982000      0.184367000
H       -2.314456000      0.748090000     -0.611481000
H       -1.350997000     -1.041521000      0.308185000
H        1.598774000     -0.887673000      1.478822000
Br       3.708044000     -0.733768000     -0.312997000
39
step(b)-I
N       -0.915124000     -1.530915000      0.713409000
C        0.743748000     -0.462056000      0.574377000
C        0.233084000     -1.634914000     -0.155104000
H        0.815355000     -2.553358000     -0.014453000
H        0.005389000     -1.495587000     -1.218974000
C       -1.103294000     -2.476163000      1.787122000
H       -1.426407000     -3.465558000      1.412308000
H       -1.864926000     -2.101425000      2.484706000
H       -0.168878000     -2.621436000      2.350987000
C        0.403454000      0.927791000      0.262750000
C       -0.243708000      3.615277000     -0.250250000
C       -0.050630000      1.324708000     -1.008879000
C        0.528596000      1.902506000      1.270107000
C        0.208373000      3.233731000      1.015981000
C       -0.371246000      2.656638000     -1.260553000
H       -0.137857000      0.592289000     -1.814142000
H        0.885828000      1.606454000      2.259964000
H        0.311680000      3.978495000      1.808952000
H       -0.716957000      2.951851000     -2.254334000
H       -0.494055000      4.659848000     -0.451793000
N       -3.279999000     -0.199081000     -0.301609000
C       -3.905868000     -0.852243000     -1.454350000
H       -3.155920000     -0.858541000     -2.261707000
H       -4.767548000     -0.274368000     -1.843849000
C       -4.154523000      0.120910000      0.829204000
H       -4.571993000     -0.820442000      1.222617000
H       -3.510434000      0.519614000      1.630551000
C       -4.345453000     -2.280541000     -1.170138000
H       -5.142982000     -2.327655000     -0.412656000
H       -3.502115000     -2.892538000     -0.814102000
H       -4.739806000     -2.744149000     -2.087088000
C       -5.282092000      1.110624000      0.550428000
H       -5.838414000      1.324332000      1.476425000
H       -6.005106000      0.725387000     -0.185018000
H       -4.886790000      2.066450000      0.169296000
H       -2.836909000      0.663354000     -0.621070000
H       -1.774233000     -1.071050000      0.319580000
I        3.505313000     -0.494450000     -0.217935000
H        1.144694000     -0.663741000      1.567567000
39
step(c)-Br
N        0.138391000     -1.940035000     -0.729081000
C       -1.742970000     -0.400522000     -0.560367000
C       -1.131254000     -1.715971000     -0.079171000
H       -1.821834000     -2.527403000     -0.362411000
H       -1.089026000     -1.726295000      1.032593000
C        0.591605000     -3.313054000     -0.663829000
H        0.675396000     -3.724477000      0.366263000
H        1.583065000     -3.400015000     -1.134166000
H       -0.094402000     -3.975107000     -1.220054000
C       -0.988895000      0.848612000     -0.201692000
C        0.464331000      3.176986000      0.417627000
C       -0.646303000      1.145383000      1.127358000
C       -0.595140000      1.736226000     -1.212298000
C        0.129107000      2.891549000     -0.906828000
C        0.071895000      2.299949000      1.434781000
H       -0.956745000      0.473080000      1.931440000
H       -0.857819000      1.519006000     -2.251401000
H        0.429384000      3.571462000     -1.708209000
H        0.327306000      2.518968000      2.474736000
H        1.027305000      4.081974000      0.659837000
N        2.617273000     -0.160492000      0.101884000
C        3.327907000     -0.305607000      1.368211000
H        2.613280000     -0.048747000      2.166992000
H        4.168056000      0.412944000      1.473333000
C        3.420597000     -0.192944000     -1.115634000
H        3.938529000     -1.165555000     -1.166959000
H        2.718802000     -0.188265000     -1.966656000
C        3.850982000     -1.714963000      1.607983000
H        4.609175000     -2.008171000      0.865033000
H        3.033671000     -2.451679000      1.565441000
H        4.324517000     -1.782978000      2.599650000
C        4.435055000      0.936246000     -1.292730000
H        4.953466000      0.840728000     -2.260038000
H        5.205171000      0.931117000     -0.505686000
H        3.939750000      1.920995000     -1.273996000
H        2.078218000      0.704811000      0.122987000
H        0.868888000     -1.321892000     -0.349898000
H       -1.887971000     -0.451043000     -1.646401000
Br      -3.605638000     -0.281461000      0.155356000
39
step(c)-I
N        0.599608000     -1.951677000     -0.634816000
C       -1.245419000     -0.374665000     -0.569731000
C       -0.696635000     -1.701223000     -0.048755000
H       -1.384694000     -2.502559000     -0.364530000
H       -0.708541000     -1.713072000      1.063512000
C        1.034322000     -3.327960000     -0.527890000
H        1.066254000     -3.722948000      0.511395000
H        2.045250000     -3.432013000     -0.950632000
H        0.367404000     -3.991806000     -1.104778000
C       -0.506984000      0.865728000     -0.171287000
C        0.911087000      3.198493000      0.518051000
C       -0.120304000      1.102908000      1.158403000
C       -0.172134000      1.817011000     -1.146774000
C        0.533381000      2.973200000     -0.807084000
C        0.580290000      2.258649000      1.500065000
H       -0.379611000      0.381486000      1.937471000
H       -0.468012000      1.646965000     -2.185811000
H        0.787490000      3.700998000     -1.581920000
H        0.870332000      2.428742000      2.540077000
H        1.460194000      4.104276000      0.787422000
N        3.098881000     -0.165947000      0.101068000
C        3.917320000     -0.252387000      1.305662000
H        3.294835000      0.101871000      2.143295000
H        4.796399000      0.425719000      1.276869000
C        3.791798000     -0.270754000     -1.178256000
H        4.353884000     -1.219610000     -1.192514000
H        3.020055000     -0.374423000     -1.959975000
C        4.392762000     -1.666892000      1.608873000
H        5.054537000     -2.059426000      0.820844000
H        3.539513000     -2.356105000      1.707221000
H        4.962236000     -1.686307000      2.551132000
C        4.724756000      0.883952000     -1.540125000
H        5.173075000      0.722682000     -2.533470000
H        5.551370000      0.993151000     -0.820582000
H        4.176824000      1.840031000     -1.572187000
H        2.562399000      0.700622000      0.122848000
H        1.320784000     -1.331534000     -0.242667000
I       -3.374987000     -0.197058000      0.072402000
H       -1.342527000     -0.425668000     -1.661016000
42
step(d)-Br
C       -1.224860000      0.609780000      0.365486000
H       -1.127555000      0.585858000      1.456713000
C       -2.340582000     -0.292126000     -0.078895000
C       -4.415475000     -2.024351000     -0.853854000
C       -2.656223000     -0.466452000     -1.436072000
C       -3.087953000     -0.987662000      0.881949000
C       -4.116458000     -1.851232000      0.497996000
C       -3.683331000     -1.326155000     -1.819774000
H       -2.100550000      0.083052000     -2.200551000
H       -2.857260000     -0.855629000      1.942750000
H       -4.686260000     -2.388713000      1.260306000
H       -3.917181000     -1.451944000     -2.880112000
H       -5.220710000     -2.698467000     -1.156918000
C        0.154440000      0.407098000     -0.269093000
H        0.786287000      1.251044000      0.040209000
H        0.068014000      0.458847000     -1.371201000
N        0.833436000     -0.812622000      0.155658000
C        0.391845000     -2.061875000     -0.447840000
H        1.063062000     -2.866766000     -0.119247000
H        0.404352000     -2.021251000     -1.552487000
H       -0.625505000     -2.322237000     -0.126309000
C        1.060772000     -0.993006000      2.259207000
O        1.169757000     -2.160291000      2.401589000
O        1.027845000      0.133091000      2.622781000
H        3.900513000     -1.733436000      0.125104000
N        3.830837000     -0.823696000     -0.325887000
H        1.847689000     -0.695791000     -0.043849000
C        4.687412000      0.114878000      0.410405000
H        5.676601000      0.203071000     -0.082875000
H        4.886824000     -0.318756000      1.403789000
C        4.080655000      1.499013000      0.603520000
H        3.852111000      1.988305000     -0.354716000
H        4.780205000      2.149419000      1.152564000
H        3.149228000      1.437837000      1.186643000
C        4.159986000     -1.012073000     -1.739132000
H        3.597576000     -1.894014000     -2.087338000
H        5.235632000     -1.258946000     -1.868984000
C        3.819657000      0.175229000     -2.626584000
H        4.022458000     -0.072261000     -3.680059000
H        4.422151000      1.062280000     -2.378774000
H        2.756844000      0.449598000     -2.538896000
Br      -1.746416000      2.509553000      0.011056000
42
step(d)-I
C       -1.060943000     -0.178610000     -0.365255000
H       -0.963571000     -0.151633000     -1.456480000
C       -2.086558000      0.808852000      0.098075000
C       -3.997950000      2.711528000      0.901270000
C       -2.345221000      1.033409000      1.460823000
C       -2.810487000      1.544251000     -0.853045000
C       -3.756134000      2.491370000     -0.455494000
C       -3.290232000      1.976661000      1.858145000
H       -1.809504000      0.457638000      2.220065000
H       -2.624968000      1.375911000     -1.917588000
H       -4.306113000      3.058460000     -1.210873000
H       -3.478945000      2.139186000      2.922454000
H       -4.738999000      3.451153000      1.214959000
I       -1.852962000     -2.241289000     -0.057062000
C        0.330483000     -0.133536000      0.272025000
H        0.883932000     -1.023587000     -0.057845000
H        0.245369000     -0.200013000      1.373372000
N        1.123264000      1.025984000     -0.129242000
C        0.797471000      2.301347000      0.492719000
H        1.545238000      3.043800000      0.182844000
H        0.795533000      2.242309000      1.596576000
H       -0.187181000      2.663111000      0.167459000
C        1.366467000      1.224935000     -2.231737000
O        1.580087000      2.379999000     -2.351497000
O        1.230397000      0.113565000     -2.615985000
H        4.248854000      1.675467000      0.156898000
N        4.092431000      0.714124000      0.452543000
H        2.119239000      0.807655000      0.077657000
C        4.912529000     -0.158487000     -0.397567000
H        5.880453000     -0.381171000      0.096142000
H        5.165007000      0.404518000     -1.310718000
C        4.230753000     -1.457735000     -0.808074000
H        3.957336000     -2.075264000      0.059900000
H        4.902830000     -2.055602000     -1.444285000
H        3.314849000     -1.253209000     -1.382797000
C        4.371896000      0.652082000      1.887672000
H        3.848830000      1.502476000      2.355305000
H        5.453982000      0.803887000      2.089957000
C        3.925418000     -0.636101000      2.561810000
H        4.092542000     -0.568886000      3.647949000
H        4.489148000     -1.508968000      2.199264000
H        2.854407000     -0.827966000      2.392610000
42
step(e)-Br
C       -1.673614000     -0.687000000     -0.173045000
H       -0.912408000     -0.725295000     -0.961085000
C       -2.491518000      0.567596000     -0.290773000
C       -3.932570000      2.973956000     -0.494714000
C       -3.584102000      0.820342000      0.554487000
C       -2.138219000      1.533899000     -1.242170000
C       -2.851150000      2.731487000     -1.342010000
C       -4.298826000      2.012352000      0.452924000
H       -3.887354000      0.069454000      1.289281000
H       -1.292749000      1.347391000     -1.910237000
H       -2.559626000      3.475661000     -2.087680000
H       -5.148825000      2.193273000      1.115991000
H       -4.493954000      3.908568000     -0.573134000
C       -0.979172000     -0.910042000      1.175742000
H       -0.478168000     -1.888446000      1.146281000
H       -1.717796000     -0.932229000      1.990496000
N       -0.005879000      0.125154000      1.457739000
C       -0.331270000      1.141517000      2.437895000
H        0.475846000      1.879731000      2.476104000
H       -0.454975000      0.703584000      3.444303000
H       -1.266577000      1.657299000      2.169759000
C        1.220758000      0.024038000      0.847986000
O        2.081845000      0.956423000      1.204732000
O        1.465750000     -0.870943000      0.041257000
H        3.000299000      0.815947000      0.705233000
N        4.382279000      0.636280000      0.036494000
H        4.956267000      1.422087000      0.347070000
C        4.932905000     -0.619906000      0.567609000
H        4.550081000     -1.441263000     -0.057674000
H        4.496036000     -0.777742000      1.568797000
C        6.450475000     -0.682823000      0.683081000
H        6.952571000     -0.610163000     -0.292194000
H        6.754498000     -1.633618000      1.148095000
H        6.831093000      0.130954000      1.321985000
C        4.151596000      0.722298000     -1.410283000
H        3.665483000      1.695514000     -1.590806000
H        3.397927000     -0.043083000     -1.655096000
C        5.365352000      0.587683000     -2.320979000
H        5.064719000      0.752505000     -3.367598000
H        5.817871000     -0.413847000     -2.264651000
H        6.141412000      1.330460000     -2.075202000
Br      -2.798603000     -2.292086000     -0.542574000
42
step(e)-I
C       -1.383719000     -0.295844000     -0.004089000
H       -0.633499000     -0.497378000     -0.777538000
C       -2.055640000      1.020420000     -0.244053000
C       -3.246905000      3.524943000     -0.726454000
C       -3.014630000      1.541098000      0.641307000
C       -1.710109000      1.773505000     -1.376169000
C       -2.298240000      3.017326000     -1.615135000
C       -3.604100000      2.781076000      0.402797000
H       -3.317438000      0.964082000      1.519366000
H       -0.967868000      1.380033000     -2.076333000
H       -2.012915000      3.590853000     -2.500843000
H       -4.350101000      3.169612000      1.100903000
H       -3.710706000      4.497014000     -0.912683000
I       -2.821611000     -1.964833000     -0.337106000
C       -0.734175000     -0.507876000      1.366184000
H       -0.347311000     -1.536203000      1.413781000
H       -1.468175000     -0.388260000      2.176096000
N        0.351639000      0.428553000      1.584086000
C        0.158857000      1.522472000      2.514379000
H        1.042682000      2.167934000      2.501584000
H        0.008533000      1.152450000      3.544088000
H       -0.719041000      2.124765000      2.233161000
C        1.549695000      0.163396000      0.965722000
O        2.511181000      1.015817000      1.258671000
O        1.682966000     -0.795215000      0.207212000
H        3.390866000      0.771367000      0.728000000
N        4.704776000      0.458848000     -0.016882000
H        5.359666000      1.201253000      0.234939000
C        5.191555000     -0.828981000      0.500450000
H        4.702150000     -1.626424000     -0.079801000
H        4.816369000     -0.936795000      1.532795000
C        6.703978000     -1.009865000      0.510001000
H        7.139259000     -0.986788000     -0.499274000
H        6.965660000     -1.976791000      0.967448000
H        7.191455000     -0.222180000      1.107691000
C        4.376320000      0.539808000     -1.445019000
H        3.954841000      1.545221000     -1.610903000
H        3.549868000     -0.167968000     -1.617787000
C        5.505133000      0.295902000     -2.438450000
H        5.140797000      0.467786000     -3.463477000
H        5.881390000     -0.737252000     -2.394550000
H        6.352661000      0.978926000     -2.266365000
42
step(f)-Br
C       -1.305294000     -0.468429000     -0.424954000
H       -1.102972000     -0.579961000     -1.483022000
C       -1.433603000      0.894566000      0.106258000
C       -1.602970000      3.529307000      1.072902000
C       -1.696908000      1.142193000      1.463852000
C       -1.256960000      1.989499000     -0.758878000
C       -1.340293000      3.293929000     -0.281000000
C       -1.780351000      2.449824000      1.941368000
H       -1.839193000      0.309686000      2.155391000
H       -1.058863000      1.806767000     -1.818152000
H       -1.202761000      4.134211000     -0.966394000
H       -1.987125000      2.627051000      2.999900000
H       -1.671040000      4.553389000      1.448957000
C       -1.373091000     -1.701799000      0.450573000
H       -1.492961000     -2.591437000     -0.193138000
H       -2.264056000     -1.653085000      1.092718000
N       -0.193976000     -1.805761000      1.288224000
C       -0.185322000     -2.761429000      2.366136000
H        0.786094000     -2.703764000      2.871341000
H       -0.333320000     -3.795096000      2.002756000
H       -0.982254000     -2.538001000      3.094248000
C        0.946444000     -1.241997000      0.782801000
O        2.056966000     -1.432993000      1.357703000
O        0.785360000     -0.529420000     -0.256761000
H        3.131932000     -0.738948000      0.705340000
N        3.957115000     -0.208490000      0.158204000
H        4.809497000     -0.381594000      0.699817000
C        4.078537000     -0.857558000     -1.178400000
H        3.396769000     -0.327887000     -1.858252000
H        3.677407000     -1.874782000     -1.059707000
C        5.494417000     -0.916706000     -1.719489000
H        5.925975000      0.079298000     -1.888488000
H        5.491337000     -1.448518000     -2.682200000
H        6.159403000     -1.471768000     -1.039081000
C        3.619315000      1.238601000      0.194297000
H        3.500935000      1.489618000      1.259017000
H        2.624469000      1.322461000     -0.266142000
C        4.624282000      2.164246000     -0.461390000
H        4.303472000      3.204275000     -0.302469000
H        4.692473000      2.006386000     -1.547483000
H        5.629690000      2.056017000     -0.025547000
Br      -3.714420000     -0.748878000     -1.241611000
42
step(f)-I
C       -0.979724000     -0.339565000     -0.161707000
H       -0.822925000     -0.571230000     -1.208583000
C       -1.019361000      1.071093000      0.222266000
C       -1.007109000      3.798988000      0.901577000
C       -1.190401000      1.476739000      1.558113000
C       -0.842952000      2.058033000     -0.766723000
C       -0.835840000      3.407666000     -0.431048000
C       -1.183509000      2.829825000      1.892364000
H       -1.330134000      0.731829000      2.343683000
H       -0.714454000      1.752680000     -1.808301000
H       -0.699065000      4.161752000     -1.210250000
H       -1.318543000      3.130683000      2.934310000
H       -1.004778000      4.859505000      1.166175000
I       -3.613706000     -0.704389000     -0.902969000
C       -0.973347000     -1.465264000      0.849684000
H       -1.124901000     -2.423381000      0.319917000
H       -1.817800000     -1.350787000      1.544682000
N        0.255036000     -1.471117000      1.621408000
C        0.307991000     -2.265648000      2.823001000
H        1.304509000     -2.155485000      3.266626000
H        0.129396000     -3.337918000      2.619961000
H       -0.447414000     -1.925235000      3.549985000
C        1.382385000     -1.037103000      0.969212000
O        2.516510000     -1.196889000      1.512726000
O        1.191225000     -0.478088000     -0.150391000
H        3.572271000     -0.686856000      0.709594000
N        4.396822000     -0.306896000      0.036896000
H        5.268975000     -0.443542000      0.556944000
C        4.399436000     -1.175870000     -1.173540000
H        3.714066000     -0.719886000     -1.901597000
H        3.942912000     -2.128056000     -0.865531000
C        5.774458000     -1.426268000     -1.763435000
H        6.256467000     -0.506576000     -2.122578000
H        5.682009000     -2.112166000     -2.618227000
H        6.442817000     -1.903473000     -1.029355000
C        4.143942000      1.144298000     -0.157101000
H        4.105139000      1.577137000      0.853839000
H        3.128951000      1.214794000     -0.573706000
C        5.157134000      1.880293000     -1.011012000
H        4.904327000      2.950810000     -1.017078000
H        5.151689000      1.538293000     -2.056187000
H        6.179375000      1.782311000     -0.613696000
42
step(g)-Br
C       -1.023830000      0.191873000      0.342899000
H       -1.213012000     -0.437974000     -0.544050000
C       -1.725666000      1.512937000      0.197868000
C       -3.139252000      3.923968000     -0.037631000
C       -2.945436000      1.553642000     -0.491529000
C       -1.216850000      2.688409000      0.764329000
C       -1.919640000      3.888868000      0.642698000
C       -3.650523000      2.753192000     -0.603126000
H       -3.334030000      0.633132000     -0.939144000
H       -0.260992000      2.665279000      1.292928000
H       -1.511455000      4.802742000      1.082668000
H       -4.601503000      2.774859000     -1.141881000
H       -3.688805000      4.864384000     -0.130535000
C       -1.402003000     -0.626104000      1.591187000
H       -2.108506000     -1.423083000      1.310017000
H       -1.834788000     -0.008523000      2.398029000
N       -0.110132000     -1.156954000      1.980594000
C        0.075822000     -2.115169000      3.040539000
H        1.148385000     -2.323663000      3.139255000
H       -0.453940000     -3.051942000      2.809246000
H       -0.303078000     -1.722687000      3.998615000
C        0.891578000     -0.514781000      1.360620000
O        2.098575000     -0.664851000      1.539066000
O        0.409000000      0.363103000      0.466460000
H        3.212258000     -0.026388000      0.568413000
N        3.981409000      0.299763000     -0.096194000
H        4.245600000      1.235220000      0.232238000
C        5.129699000     -0.636400000      0.085849000
H        4.756865000     -1.635460000     -0.181862000
H        5.337448000     -0.644504000      1.165546000
C        6.375491000     -0.282758000     -0.698824000
H        6.226233000     -0.366825000     -1.784598000
H        7.172936000     -0.987736000     -0.422974000
H        6.733451000      0.731779000     -0.466128000
C        3.381142000      0.407542000     -1.465969000
H        2.299786000      0.525134000     -1.310605000
H        3.537052000     -0.561123000     -1.961677000
C        3.924216000      1.560957000     -2.285458000
H        3.398937000      1.588051000     -3.250961000
H        4.999345000      1.469349000     -2.491619000
H        3.744574000      2.525633000     -1.785759000
Br      -2.891166000     -2.515668000     -1.299454000
42
step(g)-I
C       -0.799231000      0.879067000      0.358298000
H       -1.211417000     -0.076526000     -0.009060000
C       -1.443571000      2.032876000     -0.374817000
C       -2.739646000      4.166405000     -1.665758000
C       -2.839488000      2.016045000     -0.561597000
C       -0.702865000      3.119700000     -0.849932000
C       -1.349735000      4.181592000     -1.493044000
C       -3.483464000      3.078367000     -1.198704000
H       -3.422410000      1.158632000     -0.211406000
H        0.387203000      3.132544000     -0.726883000
H       -0.759602000      5.025133000     -1.862573000
H       -4.571592000      3.053133000     -1.341063000
H       -3.244262000      4.997334000     -2.168793000
I       -2.677358000     -2.772812000     -0.071039000
C       -0.929377000      0.948731000      1.904498000
H       -1.353898000      0.014974000      2.317551000
H       -1.555507000      1.795077000      2.236027000
N        0.449653000      1.118565000      2.311291000
C        0.865111000      1.246384000      3.686344000
H        1.951181000      1.400094000      3.709111000
H        0.619538000      0.337428000      4.262166000
H        0.368445000      2.108907000      4.158836000
C        1.296416000      1.004218000      1.276570000
O        2.524683000      1.035109000      1.311573000
O        0.623517000      0.845693000      0.127679000
H        3.483536000      0.360230000      0.251380000
N        4.130927000     -0.100579000     -0.470301000
H        4.446651000      0.679430000     -1.062076000
C        5.296812000     -0.663014000      0.282130000
H        4.946070000     -1.589655000      0.762360000
H        5.505173000      0.062440000      1.087272000
C        6.543661000     -0.896619000     -0.544745000
H        6.435851000     -1.719515000     -1.268277000
H        7.368265000     -1.165917000      0.134006000
H        6.846173000      0.014234000     -1.086353000
C        3.288301000     -1.035144000     -1.285660000
H        2.315482000     -0.530923000     -1.390561000
H        3.123754000     -1.932502000     -0.667343000
C        3.843520000     -1.390231000     -2.651352000
H        3.074518000     -1.952841000     -3.208766000
H        4.739323000     -2.029319000     -2.603232000
H        4.079155000     -0.485917000     -3.241566000
