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0.02843 1.72291 0.65592 0.59242 96.34 144.79 212.75 219.65 312.35 349.64 474.61 507.74 535.79 562.63 645.45 682.35 737.91 763.22 839.37 966.67 1070.08 1096.40 1186.46 1187.08 1284.14 1310.46 1348.40 1412.53 1440.75 1483.66 1495.21 1519.61 1532.16 1556.72 1606.88 1608.81 1624.72 1666.88 1701.75 1706.15 1754.93 1764.79 1835.88 1858.44 1902.71 1911.37 2009.36 2024.67 2079.14 2098.16 2100.48 2117.46 2153.94 2163.78 2209.47 2223.57 2232.25 2255.02 2335.15 2339.82 2351.59 2359.24 2377.31 2709.76 2725.50 2742.04 4580.46 4588.10 4591.36 4612.74 4614.51 4630.44 4633.17 4656.99 4680.44 4702.95 4730.28 4785.50 4787.47 4810.93 4824.89 4829.62 0.266940 0.277228 0.278172 0.231123 -463.414332 -463.404043 -463.403099 -463.450149 1.578065D-04 MUNgauss RevisionA2.1 retrievium 06-Apr-2022 GDB_13 Smiles: CC=CC12CC=CC(C1)C=CC2 RHF 6-31G(d) (6D,10F) C1 160.125201 |X|Y|Z| 37.827149 21.244121 17.159235 23.979867 9 6 9 |36.858105| |12.663752|36.858105| |7.613918|14.434735|36.858105| |4.824494|7.461768|12.557503|36.858105| |3.982875|5.370917|7.713633|12.237291|36.858105| |3.126703|4.006587|4.986969|7.348279|12.624066|36.858105| |2.901831|3.727713|4.397861|6.506278|7.637212|14.456639|36.858105| |3.179763|4.245837|4.906217|7.613802|6.486383|7.719464|12.570084|36.858105| |4.255860|6.405984|7.453374|12.413147|7.600313|6.781339|7.641846|12.421445|36.858105| |2.901923|3.727893|4.397874|6.506220|5.360921|5.855891|7.706157|12.570118|7.641980|36.858105| |3.126853|4.006884|4.986986|7.348196|5.605515|5.323440|5.856002|7.719497|6.781424|14.456634|36.858105| |3.983028|5.371301|7.713553|12.237052|7.352459|5.605711|5.361093|6.486367|7.600200|7.637155|12.623982|36.858105| |17.522522|8.864426|5.929371|4.163783|3.389672|2.763642|2.635056|2.947156|3.847198|2.751287|2.965809|3.662426|0.500000| |17.522584|8.864209|5.929475|4.163791|3.662240|2.965617|2.751175|2.947169|3.847261|2.635135|2.763752|3.389770|0.302864|0.500000| 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|2.508025|3.101534|3.525467|4.758209|5.482309|9.141586|17.684196|8.513322|5.527537|6.276667|4.762945|4.206183|0.064090|0.066944|0.066450|0.089782|0.087857|0.128344|0.130560|0.219829|0.500000| |2.905617|3.756054|4.059819|5.528378|4.869622|5.779273|8.907420|17.535414|8.851984|8.907464|5.779264|4.869567|0.076168|0.076168|0.073943|0.117000|0.094618|0.110507|0.118026|0.126542|0.215757|0.500000| |4.386893|6.523359|6.782333|8.797504|6.980331|6.459832|6.972387|8.835622|17.546536|5.545465|4.923052|5.500823|0.107885|0.115495|0.106065|0.220873|0.138882|0.140018|0.189662|0.136534|0.147650|0.214076|0.500000| |4.387022|6.523817|6.782260|8.797424|5.500866|4.923033|5.545452|8.835774|17.546611|6.972769|6.460084|6.980177|0.115496|0.107891|0.106066|0.220920|0.138874|0.123590|0.136100|0.107243|0.122840|0.214078|0.301665|0.500000| 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