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0.8538 0.7449 0.3981 0.8266 0.3206 0.7337 0.3881 0.7952 0.7705 0.1365 0.7484 0.7795 0.1986 0.8556 0.8220 0.3738 0.8283 0.4200 0.8450 0.8354 0.8570 0.7749 0.8054 0.8186 0.8320 0.7386 0.3975 0.4101 0.7393 0.7388 0.7607 0.7895 0.6956 0.8359 0.8473 0.8571 0.8519 0.5388 0.8311 0.8300 0.7544 0.8166 0.7817 0.8227 0.8205 0.8225 0.5897 0.8568 0.7251 0.8370 0.8532 0.8564 0.8210 0.3213 0.4212 0.4091 0.3553 0.6090 0.3365 0.1710 0.4203 0.7550 0.7584 0.7803 0.2089 0.7695 0.2849 0.8565 0.4229 0.2782 0.7941 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 6 6 6 6 6 6 6 6 7 6 6 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 12.00000 14.00307 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1357.16447 2099.45977 2462.01506 0.99995 -0.00805 -0.00661 0.00833 0.99904 0.04304 0.00625 -0.04309 0.99905 1 0.06382 0.04126 0.03518 1.32979 0.85962 0.73303 90.53 185.67 224.65 247.49 310.77 375.40 386.13 433.33 449.04 503.87 555.06 597.79 700.19 771.17 855.58 901.10 975.16 1054.99 1113.33 1152.61 1208.90 1258.69 1296.28 1332.59 1374.84 1415.81 1478.55 1482.67 1506.34 1558.83 1575.47 1592.85 1599.91 1632.25 1666.75 1699.55 1716.74 1740.69 1779.77 1815.40 1835.11 1915.52 1987.11 2008.66 2012.57 2040.74 2081.30 2113.98 2116.23 2155.91 2182.87 2246.89 2269.21 2293.06 2352.74 2356.11 2361.86 2374.08 2405.80 2636.81 2673.21 2730.48 4481.44 4608.91 4619.23 4626.08 4639.73 4666.30 4706.49 4716.83 4757.87 4775.66 4826.39 4870.12 4879.98 5365.68 5380.42 5504.00 0.267900 0.278595 0.279539 0.232032 -496.565468 -496.554773 -496.553828 -496.601336 1.593426D-04 MUNgauss RevisionA2.1 retrievium 14-Jun-2022 GDB_13 Smiles: CC1C=CC2C(=C)CNC12CN RHF 6-31G(d) (6D,10F) C1 164.131349 |X|Y|Z| 23.637926 31.362764 19.027437 24.162099 8 6 7 7 1 |36.858105| |12.452815|36.858105| |7.497176|12.626114|36.858105| |5.374074|8.043740|14.462078|36.858105| |5.122577|7.603415|8.089323|12.621090|36.858105| |4.433153|5.428578|5.606750|7.557953|12.572983|36.858105| |3.407866|3.982400|4.255246|5.622026|7.503928|14.457794|36.858105| |5.389887|5.813994|5.287289|5.879406|7.909678|12.611792|7.514925|36.858105| |6.727085|7.503811|5.540816|5.584086|7.828149|8.088932|5.352565|13.034540|53.358707| |7.246516|12.147263|7.875487|7.842190|12.123012|7.808712|5.154404|8.042243|17.569479|36.858105| |5.265451|7.478008|5.368882|5.352999|7.417848|5.380960|4.134046|5.273808|10.572423|12.459686|36.858105| |5.377272|6.418795|4.413225|4.074167|4.935590|4.053814|3.259521|4.360759|8.778371|7.726883|13.112388|53.358707| |17.521609|8.845530|6.810444|4.748369|4.231895|3.671803|2.953061|4.215411|6.631583|5.367493|4.285232|6.044224|0.500000| |17.606859|8.804393|5.485833|4.345182|4.471039|3.984942|3.129496|4.945529|9.113833|6.595403|5.395625|8.494797|0.301242|0.500000| |17.586045|8.724081|6.760887|5.284379|5.055238|4.794090|3.667537|6.329510|9.582069|6.517854|4.568083|6.097147|0.301501|0.301931|0.500000| |9.021967|17.541969|8.962320|6.288422|6.014463|4.352735|3.391183|4.484785|7.846837|8.791651|7.672271|9.795523|0.218413|0.216051|0.174212|0.500000| |6.562546|8.397909|17.691436|8.976862|5.618767|4.374842|3.556319|4.228004|5.889873|5.515511|4.222063|5.046795|0.192555|0.135188|0.166288|0.199460|0.500000| |4.235263|5.595847|8.941143|17.712256|8.398911|6.401498|5.485886|4.851737|5.956215|5.502317|4.211732|4.541737|0.109004|0.098019|0.118680|0.132030|0.207245|0.500000| |4.125908|5.846168|6.143500|8.823166|17.528924|8.834236|6.878380|5.799964|8.116616|8.545269|7.343578|6.429712|0.098611|0.104334|0.110471|0.144944|0.129690|0.199464|0.500000| |3.042969|3.622128|3.988075|5.388204|6.763347|9.089583|17.692308|5.427699|5.938678|4.530187|3.856187|4.118607|0.074963|0.077729|0.088578|0.088477|0.094285|0.156189|0.197004|0.500000| |3.085965|3.420969|3.576461|4.408509|5.421966|9.094100|17.692625|6.771842|6.436700|4.249408|3.513123|3.957331|0.074957|0.079956|0.093995|0.081813|0.085795|0.120831|0.138707|0.289096|0.500000| |4.354126|4.442222|4.069383|4.452548|5.678573|8.724962|6.875165|17.592351|12.310081|5.776856|4.391028|5.205277|0.098418|0.116652|0.140981|0.101198|0.095150|0.108389|0.129295|0.138226|0.199686|0.500000| |6.051403|5.969828|5.737037|6.003937|6.679784|8.881587|6.124028|17.551895|12.404687|6.783393|4.489282|5.302775|0.132352|0.144767|0.222304|0.124282|0.131064|0.139533|0.136534|0.130557|0.158905|0.302333|0.500000| |5.141957|5.706062|4.441892|4.617388|6.591162|7.066237|5.154450|9.520059|25.859868|9.393970|7.905759|9.078373|0.110585|0.150343|0.144918|0.134705|0.099910|0.105204|0.156614|0.118512|0.129386|0.235166|0.183832|0.500000| |4.696940|6.922360|5.480935|5.473305|6.879627|4.716028|3.792159|4.340823|7.664540|8.906824|17.560149|12.562452|0.112628|0.128664|0.111852|0.221638|0.121932|0.121780|0.209113|0.102694|0.088881|0.101555|0.107312|0.153576|0.500000| |4.215264|5.461951|4.399326|4.706178|6.903422|5.551098|4.451412|5.203356|9.689021|8.887760|17.406163|12.129311|0.097532|0.120228|0.107728|0.148891|0.098804|0.107927|0.209255|0.116055|0.105146|0.126174|0.117462|0.234156|0.302663|0.500000| |4.233786|4.905280|3.687691|3.484512|4.142288|3.484229|2.919578|3.635186|6.745636|5.696382|9.345008|25.899610|0.102241|0.133716|0.100903|0.155148|0.088697|0.081913|0.115599|0.076787|0.073068|0.091443|0.090658|0.148043|0.222908|0.218236|0.500000| |5.426236|5.793999|4.044163|3.763084|4.588833|4.059307|3.263940|4.667672|9.874942|7.112338|9.330691|25.901715|0.121270|0.186735|0.130602|0.164380|0.095329|0.086541|0.118434|0.082307|0.082622|0.116895|0.114589|0.219846|0.181660|0.213977|0.327309|0.500000| 496.480070 -2662.509088 988.444018 -71.014745 -1248.599744 751.766377 -496.833367 2.000712 403FFFFFFFFFFFFA 41915BD548000001 4128B01E44444446 40C1168000000000 C008000000000000 41372E9A00000000