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4576.11414 0.99998 -0.00667 -0.00054 0.00667 0.99997 -0.00295 0.00056 0.00295 1.00000 1 0.11680 0.02169 0.01893 2.43376 0.45189 0.39438 30.93 77.10 166.26 206.08 239.99 291.59 325.77 377.03 446.18 467.44 479.74 579.68 619.85 721.05 768.18 898.32 943.21 960.22 1003.02 1122.31 1134.85 1191.27 1201.31 1223.71 1269.65 1336.41 1395.69 1422.97 1443.16 1490.87 1579.71 1637.38 1677.35 1703.56 1759.15 1824.57 1848.70 1954.84 1972.69 2075.64 2089.63 2204.29 2222.57 2252.94 2332.55 2351.59 2444.46 2606.54 2639.30 2693.13 2705.23 3478.33 4585.16 4603.02 4681.65 4722.78 4856.81 4990.91 5267.19 5348.68 5451.79 5470.77 5584.28 0.201807 0.213394 0.214339 0.163125 -510.239934 -510.228346 -510.227402 -510.278616 1.717726D-04 MUNgauss RevisionA2.1 retrievium 23-Nov-2022 GDB_13 Smiles: CC1=CC(NC(=N)C#C)=CC1N RHF 6-31G(d) (6D,10F) C1 161.095297 |X|Y|Z| 21.054487 46.860977 10.310782 21.667853 5 6 5 |36.858105| |12.729895|36.858105| |7.501975|14.359434|36.858105| |5.069471|8.324320|12.830939|36.858105| |3.778158|5.257363|7.439420|13.661450|53.358707| |3.363304|4.322171|6.065678|7.643058|18.922583|36.858105| |3.582538|4.429746|6.369655|6.455581|11.158546|15.144444|53.358707| |2.683434|3.285588|4.174832|5.134107|11.028629|13.038148|10.815767|36.858105| |2.302614|2.740252|3.321912|3.964109|7.589836|7.195842|7.412442|16.057981|36.858105| |5.004000|8.066449|8.269408|14.313144|10.740734|5.156628|6.087042|4.023049|3.327556|36.858105| |7.219384|12.544541|8.174866|8.208533|7.056954|3.968268|5.125597|3.165667|2.690466|12.598907|36.858105| |6.178272|7.725455|5.551526|5.506159|5.454787|3.263063|4.291158|2.707474|2.358058|7.503265|13.066542|53.358707| |17.573655|8.899115|7.041138|4.610378|4.931144|3.384859|5.126730|2.690532|2.305680|4.244709|5.380555|6.385140|0.500000| |17.523072|8.896820|5.903352|4.401016|4.613971|3.008727|4.273311|2.465788|2.146010|4.505798|6.456905|7.489359|0.300880|0.500000| |17.559818|8.920606|5.857835|4.399660|4.589338|3.022699|4.353049|2.462751|2.138658|4.539439|6.547254|9.239904|0.299882|0.303219|0.500000| |6.528878|8.857683|17.827429|8.429572|8.941567|6.345343|10.553956|4.287769|3.389645|5.751830|5.644983|5.888393|0.198785|0.145382|0.143467|0.500000| |3.296607|4.423808|5.595163|9.394375|26.083766|9.474032|8.188656|7.938243|5.920137|7.369811|4.721699|5.134833|0.086662|0.084204|0.083421|0.137042|0.500000| |3.074631|3.620485|4.813089|4.841360|8.208723|10.197953|25.904180|7.803154|5.731288|3.638089|3.144124|3.693158|0.090729|0.076131|0.077472|0.159750|0.136456|0.500000| |2.043334|2.384383|2.808103|3.276801|5.866731|5.141799|5.743068|8.489530|18.012120|2.858722|2.363806|2.868228|0.056798|0.053393|0.053151|0.079312|0.128932|0.124940|0.500000| |3.964326|5.597064|5.685216|8.842210|9.315427|4.612062|5.273949|3.884830|3.317680|17.719783|8.309533|8.659144|0.095500|0.102700|0.103483|0.122462|0.207531|0.090603|0.080382|0.500000| |6.493270|8.958326|6.340138|6.335849|6.060005|3.490428|4.490903|2.881113|2.495192|8.887088|17.488927|12.608619|0.135921|0.186820|0.159737|0.132514|0.116484|0.078187|0.061646|0.196593|0.500000| |4.760185|5.709666|4.508724|4.787887|5.014457|2.994011|3.856724|2.560281|2.265491|6.745445|9.356612|25.874408|0.105520|0.125046|0.141918|0.100849|0.100117|0.068690|0.056795|0.181058|0.227899|0.500000| |5.590630|6.983111|5.518819|5.551311|5.617207|3.410482|4.517120|2.814826|2.441673|7.063160|9.395344|25.849577|0.125033|0.131263|0.175331|0.121875|0.107065|0.079246|0.060417|0.168513|0.182725|0.328663|0.500000| 509.873339 -2461.973440 877.112262 -70.545842 -1145.533680 635.091939 -510.441741 2.001115 400FFFFFFFFFFFF7 41B0C38070FFFFFC 4148F359F594D64D 4066800000000000 4000000000000000 40BA480000000000