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0.6681 0.8348 3.3477 3.5453 10.2251 0.4180 3.3783 175.3614 0.4080 15.5738 29.4468 2.3618 1.1805 35.6652 0.0986 11.8095 1.3270 3.9234 4.7544 7.1839 8.0119 4.8722 24.5930 8.1124 1.5300 2.7161 9.5083 12.5066 2.3515 46.0928 15.0745 0.9683 9.1353 2.2799 18.4334 7.8981 4.1621 26.2057 1.6202 0.5503 2.4026 6.2581 10.4655 11.2866 3.5949 48.8410 8.0794 56.2228 28.2190 0.8940 1.4247 1.1745 0.7718 109.3841 35.9708 51.9626 61.5376 65.1943 38.4568 52.0599 29.9157 74.8416 52.9082 24.0280 27.0736 27.0308 24.1764 0.2251 1.3008 1.0358 2.6401 0.8118 1.2449 2.0031 0.4579 1.3834 1.6011 2.7988 4.7822 11.1639 6.4816 2.3459 1.8534 7.3280 1.9745 4.6327 1.6241 9.2272 2.1183 6.7705 1.0058 2.1493 7.9813 6.0708 3.3566 6.2586 7.6391 2.4384 3.4077 9.2647 0.1843 6.4144 3.3975 5.5242 9.7932 3.3509 3.3810 0.8363 0.8580 5.5887 2.2890 6.0167 0.3165 3.0932 4.9143 3.6572 3.4206 1.7841 7.7620 17.1697 5.7071 11.2628 12.4993 70.3085 62.5414 81.3435 58.4892 82.4658 236.4042 74.6400 109.0991 45.9275 89.1293 55.2169 153.0505 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6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 6 6 6 7 6 6 6 7 6 7 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 14.00307 12.00000 12.00000 12.00000 14.00307 12.00000 14.00307 12.00000 12.00000 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 841.79693 2263.66045 2583.76238 0.99994 -0.00124 0.01058 0.00130 0.99999 -0.00488 -0.01057 0.00490 0.99993 1 0.10289 0.03826 0.03352 2.14392 0.79727 0.69849 161.36 290.15 369.55 420.77 439.78 502.72 540.73 581.54 647.91 698.97 736.45 876.32 965.12 1122.22 1192.11 1213.64 1289.13 1325.09 1334.62 1380.54 1399.97 1420.18 1471.24 1528.72 1546.79 1563.94 1613.66 1632.59 1665.02 1687.23 1712.49 1734.25 1752.22 1762.39 1797.78 1819.79 1869.74 1932.02 1998.74 2031.22 2042.56 2063.57 2090.88 2108.61 2118.43 2132.63 2162.11 2180.41 2220.36 2234.75 2278.88 2352.52 2358.16 2378.86 2417.32 2678.62 4590.01 4625.41 4634.12 4643.30 4646.02 4670.78 4678.59 4699.36 4722.87 4748.34 4855.77 4887.06 5521.68 0.233981 0.242290 0.243234 0.200774 -511.386494 -511.378185 -511.377241 -511.419701 1.424115D-04 MUNgauss RevisionA2.1 retrievium 09-Apr-2022 GDB_13 Smiles: C1C2CN1CC1C3N=CNC13C2 RHF 6-31G(d) (6D,10F) C1 163.110948 |X|Y|Z| 19.952349 14.826247 33.973084 21.580098 12 6 7 9 3 |36.858105| |12.375137|36.858105| |9.154606|12.374370|36.858105| |12.902801|8.895228|12.908312|53.358707| |7.684913|6.234016|7.750926|17.900845|36.858105| |6.155549|5.999466|6.315258|10.058284|12.388623|36.858105| |5.701150|5.408467|4.805381|7.507490|7.165888|12.662998|36.858105| |3.989474|3.958414|3.630678|5.359736|4.918301|7.578355|13.199876|53.358707| |3.661795|3.919732|3.616257|4.984756|4.395058|6.781392|8.836454|20.619012|36.858105| |4.216353|4.959963|4.476842|5.738370|4.834736|7.635218|8.347282|11.527890|13.797127|53.358707| |6.169667|7.304204|6.221141|8.253270|6.995227|12.526135|12.653615|10.822336|8.366697|17.912509|36.858105| |7.359492|12.488258|7.439273|8.410024|5.656919|6.956933|6.969905|6.926744|5.344465|10.482685|12.500330|36.858105| |17.590529|8.426087|6.340994|11.893104|7.228635|6.381641|6.848597|6.219371|3.975286|5.948872|6.412114|6.883106|0.500000| |17.565513|8.645256|7.162205|12.267259|5.729823|4.595946|4.360958|4.472383|3.040505|4.653622|4.584751|5.473722|0.301625|0.500000| |8.506642|17.560209|8.492570|8.555788|4.641117|4.488509|4.253052|4.537753|3.349633|5.645159|5.423265|8.889515|0.178348|0.214598|0.500000| |7.128337|8.612293|17.564944|12.235326|5.765492|4.686831|3.786766|4.096392|3.005688|4.910993|4.613215|5.513311|0.142135|0.185629|0.213324|0.500000| |6.363192|8.464793|17.555657|11.936546|7.376739|6.780198|4.797255|5.117964|3.894210|6.784443|6.581806|7.058224|0.140828|0.142720|0.178234|0.300205|0.500000| |6.828250|5.058154|5.660101|12.613383|17.553063|8.853284|6.734763|6.513139|4.039559|5.649358|5.624540|4.648436|0.200823|0.151918|0.110780|0.128378|0.145339|0.500000| |5.649088|5.046417|6.867987|12.694080|17.563423|8.950813|5.452335|5.740624|3.929863|5.839079|5.563292|4.625986|0.143725|0.128746|0.110714|0.153672|0.202477|0.304666|0.500000| |4.614768|4.647506|5.120406|7.619206|8.706794|17.655657|8.764031|9.924503|7.040318|9.990368|8.687207|5.372154|0.130527|0.102556|0.102786|0.112248|0.163513|0.192557|0.230773|0.500000| |6.289437|5.316674|4.530440|7.517558|6.642385|8.513660|17.736614|12.103379|6.199841|8.021123|8.342034|6.191961|0.241867|0.134961|0.118490|0.101792|0.118367|0.194117|0.137239|0.173022|0.500000| |3.038093|3.253273|3.054494|4.157151|3.579140|5.023502|5.949599|12.597335|17.716545|12.196354|5.787393|4.237579|0.090309|0.072160|0.079728|0.072575|0.091767|0.092910|0.092227|0.151605|0.129911|0.500000| |3.755708|4.530935|4.332879|5.301632|4.384266|6.382736|6.034960|8.385254|9.251750|25.994399|8.964568|6.523409|0.104079|0.086620|0.108095|0.099042|0.141099|0.103187|0.113962|0.186014|0.127581|0.215116|0.500000| |5.467739|8.967737|6.638655|6.865272|4.675454|5.657150|5.371176|5.983359|4.955790|10.229922|9.005920|17.508634|0.138615|0.123224|0.217190|0.146107|0.194550|0.107145|0.114227|0.133888|0.130284|0.114612|0.201751|0.500000| |6.393080|8.844094|5.456352|6.745295|4.596346|5.512433|6.417390|6.765305|5.111028|9.140779|8.944441|17.528575|0.183471|0.141497|0.216383|0.122879|0.140586|0.112731|0.105555|0.123063|0.171663|0.114914|0.153555|0.304717|0.500000| 511.232072 -2685.413307 988.285248 -71.415777 -1257.311764 745.691290 -511.620474 2.000760 40847FFFFFFFFFFA 41A22AA6EFFFFFFB 413A6C95BA2E8B9C 4128763000000001 403BFFFFFFFFFFFF 41E13414B37FFFFE