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1.6748 1.6751 1.7247 1.7567 2.1874 17.5660 19.6437 6.3713 6.2341 6.5191 6.4624 6.6033 6.5479 6.8415 6.8716 6.8989 6.8950 6.9329 7.3364 9.2559 8.5711 9.3357 0.0688 0.3207 0.4108 3.9152 0.1899 4.0284 10.3007 29.4713 12.5695 3.8442 3.8493 0.2297 2.8623 2.7068 4.5335 7.0417 12.6259 0.9536 2.5567 50.9565 17.6353 32.7870 3.3514 39.3117 44.1742 22.2848 51.9369 2.4292 3.0997 29.9999 10.7372 9.7080 2.4659 3.5808 2.3621 7.4038 2.8675 5.4055 8.0719 2.5759 11.8295 1.5784 2.4628 0.9247 1.9674 9.5285 7.6196 9.8524 0.6397 2.4909 2.4527 1.3948 3.0210 3.4291 2.5617 2.4051 0.1967 48.6560 2.8018 1.1763 21.3140 49.4010 26.6334 41.9450 10.9161 36.5726 44.2643 19.9394 38.7633 37.0972 75.6025 23.7281 58.0029 0.2040 0.1816 0.4672 2.7052 6.4668 3.1409 0.8313 2.2091 1.6630 1.8679 2.0755 4.8220 2.1329 2.6418 2.5775 12.0655 1.9757 2.0975 4.4702 1.8658 3.7628 2.3124 12.0328 6.6093 11.1759 1.8358 3.6475 1.3650 4.2992 3.0942 6.2209 1.7223 4.8416 7.1962 1.9067 0.8969 11.0908 4.5683 9.9349 5.8783 3.6148 3.3420 8.0900 4.8587 3.6300 2.2897 5.4297 1.7329 8.8806 4.4943 3.0317 9.6603 2.5725 1.6948 12.8933 13.8028 9.8069 18.2326 21.6776 4.9176 46.5467 160.8175 89.5029 111.9017 43.0447 136.1439 38.3143 85.3264 101.2832 47.9782 82.0115 77.3217 93.7990 138.7304 33.6525 73.6008 49.9143 0.7494 0.7421 0.7363 0.7429 0.7493 0.7383 0.7033 0.6976 0.7383 0.3890 0.6674 0.3811 0.7159 0.3254 0.5273 0.6032 0.7456 0.7475 0.3429 0.5641 0.0888 0.2514 0.1202 0.5095 0.6122 0.7500 0.7127 0.5741 0.5722 0.7471 0.7417 0.4011 0.7402 0.6168 0.7500 0.5469 0.5008 0.6740 0.7278 0.7383 0.6199 0.7007 0.7480 0.4653 0.7042 0.3218 0.4521 0.7214 0.7489 0.4959 0.3916 0.7494 0.7029 0.7422 0.7090 0.7499 0.6289 0.6642 0.2881 0.2961 0.2604 0.0053 0.6905 0.1800 0.6781 0.0417 0.4064 0.7356 0.7358 0.6121 0.3716 0.2964 0.2380 0.1232 0.7473 0.8567 0.8520 0.8481 0.8525 0.8567 0.8494 0.8258 0.8219 0.8495 0.5601 0.8005 0.5519 0.8344 0.4910 0.6905 0.7525 0.8543 0.8555 0.5106 0.7213 0.1631 0.4018 0.2145 0.6750 0.7594 0.8571 0.8322 0.7294 0.7279 0.8553 0.8517 0.5726 0.8507 0.7630 0.8571 0.7071 0.6674 0.8053 0.8425 0.8495 0.7654 0.8240 0.8558 0.6351 0.8264 0.4869 0.6227 0.8382 0.8564 0.6630 0.5628 0.8568 0.8255 0.8520 0.8297 0.8571 0.7722 0.7982 0.4473 0.4569 0.4132 0.0106 0.8170 0.3050 0.8082 0.0801 0.5780 0.8477 0.8478 0.7594 0.5418 0.4573 0.3844 0.2194 0.8554 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 6 6 6 6 6 6 6 6 6 6 7 6 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 12.00000 12.00000 14.00307 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 1.00783 1.00783 1055.60148 2606.73838 3125.60169 0.99975 -0.02202 0.00348 0.02201 0.99976 0.00214 -0.00353 -0.00206 0.99999 1 0.08205 0.03323 0.02771 1.70968 0.69234 0.57741 86.17 134.28 206.88 292.21 362.92 382.44 400.51 413.54 459.85 514.99 570.12 632.94 660.38 752.01 777.15 856.15 955.63 1041.65 1096.65 1141.77 1146.63 1153.12 1252.97 1311.06 1328.58 1397.56 1434.72 1442.75 1465.73 1508.98 1568.68 1592.46 1623.84 1635.37 1676.75 1690.59 1758.61 1796.54 1822.46 1876.68 1912.35 1953.13 2020.49 2039.91 2053.69 2059.41 2104.31 2125.06 2135.76 2180.77 2194.07 2251.98 2348.22 2360.65 2361.84 2370.73 2373.99 2647.09 2738.56 3470.36 4568.87 4595.35 4596.05 4609.38 4635.05 4642.74 4677.78 4680.31 4687.88 4696.30 4703.65 4849.84 5273.25 5353.80 5475.83 0.253299 0.264068 0.265012 0.217194 -479.383666 -479.372897 -479.371952 -479.419770 1.603824D-04 MUNgauss RevisionA2.1 retrievium 29-Sep-2022 GDB_13 Smiles: CC1CC2=CCC(C#C)C2(N)C1 RHF 6-31G(d) (6D,10F) C1 161.120450 |X|Y|Z| 37.285755 22.721622 15.000190 23.335996 8 6 8 |36.858105| |12.489558|36.858105| |7.370344|12.297638|36.858105| |5.094598|8.138046|12.736520|36.858105| |3.849374|5.444461|7.285437|14.458573|36.858105| |3.274962|4.417429|4.998938|8.158073|12.567859|36.858105| |3.778015|5.272316|5.223928|8.060089|7.991226|12.255933|36.858105| |3.133711|3.981089|3.844231|5.133768|5.128902|7.491544|12.967288|36.858105| |2.702817|3.259326|3.133591|3.920214|3.930423|5.318258|7.172907|16.047102|36.858105| |5.009563|7.661627|7.747134|12.531055|8.049602|7.788535|12.267865|7.404003|5.226767|36.858105| |4.218288|5.432399|5.805019|7.600385|5.831808|5.963783|7.686108|6.688417|5.274076|13.046024|53.358707| |7.380749|12.258525|7.738447|7.916488|5.418597|5.015370|7.151174|5.414348|4.263852|12.303963|10.570232|36.858105| |17.537789|8.779406|6.678031|4.531458|3.588238|2.994663|3.295534|2.745903|2.392083|4.150322|4.830253|5.406396|0.500000| |17.541139|8.787696|5.407108|4.246025|3.366440|3.001704|3.543931|3.037520|2.663012|4.442518|5.151722|6.712191|0.301681|0.500000| |17.528398|8.790128|6.681974|4.758362|3.597575|3.097116|3.548744|3.029453|2.649615|4.819110|6.013895|6.690182|0.301262|0.301587|0.500000| |8.925779|17.516298|8.933745|7.106952|5.380047|4.419379|5.166036|3.859708|3.162190|6.412058|6.117483|8.835250|0.213780|0.212750|0.173646|0.500000| |6.333422|8.610685|17.576522|8.747124|6.568108|4.436775|4.337266|3.290224|2.741243|5.575293|6.024804|5.574610|0.183875|0.133414|0.154880|0.219602|0.500000| |6.971439|8.745265|17.478921|8.880917|5.795812|4.296472|4.479024|3.521930|2.951283|6.668467|8.118740|6.638637|0.175167|0.140913|0.205886|0.174664|0.301514|0.500000| |3.466415|4.613392|6.239048|8.910792|17.706274|8.333413|5.604823|4.049984|3.278169|5.589427|6.093499|4.294021|0.093430|0.084348|0.089904|0.130535|0.178801|0.142384|0.500000| |2.930375|3.828571|4.165983|5.985109|8.740812|17.557460|8.676862|6.370397|4.873744|5.660092|6.128011|4.188525|0.075810|0.076034|0.076029|0.111307|0.108032|0.099461|0.203261|0.500000| |2.910303|3.740061|4.286705|6.433470|8.745459|17.517818|8.653454|7.074523|5.431545|6.444290|8.065948|4.272500|0.074252|0.074291|0.078568|0.100924|0.106357|0.108796|0.188479|0.303571|0.500000| |3.899074|5.493507|5.008628|6.948860|6.895948|8.923908|17.551558|9.179481|6.041505|8.913856|7.741645|7.079626|0.095017|0.104212|0.097822|0.163133|0.119649|0.115078|0.145002|0.224796|0.174755|0.500000| |2.394868|2.793717|2.685718|3.232988|3.243244|4.167736|5.131375|8.490405|18.028907|4.104079|5.835897|3.536367|0.059420|0.066155|0.065761|0.075403|0.066265|0.071355|0.077576|0.109518|0.120800|0.127059|0.500000| |3.546322|4.459586|5.060296|6.930803|6.058289|6.545649|7.262135|6.635322|5.354603|9.312152|25.864446|5.700233|0.086101|0.088801|0.102266|0.107409|0.113074|0.144279|0.130491|0.133622|0.202584|0.144912|0.121716|0.500000| |4.575215|5.588515|6.232754|7.037668|5.191968|4.836315|5.682397|4.957009|4.153892|9.338579|25.866991|7.216136|0.106478|0.110530|0.140860|0.122599|0.129771|0.199616|0.116399|0.105763|0.133526|0.128020|0.098461|0.328663|0.500000| |7.191611|8.713945|6.313187|6.053852|4.393118|4.151474|5.581111|4.792657|4.011878|8.807652|10.753123|17.555460|0.142961|0.186937|0.209559|0.175626|0.131166|0.173535|0.100429|0.097432|0.104174|0.146515|0.095300|0.155278|0.225924|0.500000| |6.168150|8.672470|5.680041|6.010267|4.688741|4.672077|6.964966|5.626591|4.496310|8.642600|8.140927|17.568416|0.131764|0.177231|0.149536|0.224825|0.126438|0.135625|0.106088|0.114111|0.109640|0.218373|0.103683|0.131279|0.148573|0.304304|0.500000| 479.338718 -2522.962103 930.531228 -69.180203 -1182.272360 702.635396 -479.636964 2.000622 403FFFFFFFFFFFF4 41910A11EC000001 4128C8D440000001 40D0524000000001 4026000000000000 4133B2A000000000