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1.9374 1.6274 1.6753 1.7448 8.9399 8.7623 14.8775 6.2554 6.3626 6.7415 6.7115 6.7365 6.8148 6.9817 6.9974 6.9443 7.1318 7.0375 7.2800 7.6422 7.6557 8.9523 1.0693 0.0906 0.1733 1.1458 0.4285 0.9154 1.9564 0.6637 3.4362 2.6748 0.8792 1.6596 4.0619 0.5729 3.6033 4.0037 13.3509 0.9777 3.2520 3.4098 81.9397 7.9134 3.1392 31.8047 6.3717 6.6646 44.4380 4.0895 49.1825 4.0531 8.9364 15.7666 8.2732 7.9520 21.4631 3.1544 1.0930 2.0816 6.0520 7.0667 2.6832 1.8819 4.5679 9.1691 2.4857 8.5716 0.8091 0.3380 8.7768 15.5342 16.3340 2.0226 1.1453 19.6956 5.8632 6.8837 0.3154 13.5635 0.8317 1.9310 60.2775 34.2138 28.4364 61.9598 16.9144 33.0780 31.0819 22.5026 21.9443 6.3654 11.7763 31.2505 21.7329 23.3204 0.5187 2.2300 10.2280 4.2991 1.7024 0.2883 3.4339 4.8471 1.8177 3.2049 4.1060 1.5009 5.1333 5.1724 3.7391 5.0675 1.6026 4.2194 5.9672 5.3643 9.9051 2.3887 5.7543 6.2852 9.6326 5.4783 1.7647 1.3112 1.2881 2.0666 5.9020 4.4214 8.4616 0.8700 1.3890 9.8513 6.2295 2.9391 15.0916 6.2438 8.2759 0.5520 4.3963 4.1549 3.6886 2.2352 9.9106 35.2093 9.9598 4.4361 4.7201 9.7630 7.8457 19.9031 17.4042 19.2775 18.8585 20.3308 32.2451 75.0239 28.8580 77.9428 164.4446 82.7261 24.7898 83.9677 86.3547 77.7825 42.3355 27.2187 106.9587 132.3716 141.0113 86.8270 66.6403 89.2323 0.7481 0.7350 0.7401 0.7337 0.7172 0.6175 0.7452 0.7457 0.6732 0.6658 0.4946 0.1484 0.3616 0.6928 0.4069 0.7032 0.5270 0.7113 0.2143 0.1199 0.2131 0.1742 0.6045 0.2209 0.7467 0.3736 0.7460 0.5655 0.6649 0.5631 0.7479 0.5469 0.2030 0.6108 0.6813 0.7442 0.7485 0.5038 0.3469 0.7271 0.6803 0.4591 0.7098 0.4818 0.6716 0.3460 0.3432 0.7456 0.7483 0.2421 0.6596 0.5061 0.3279 0.3895 0.7433 0.7354 0.6271 0.2931 0.2030 0.1376 0.0418 0.1072 0.6956 0.1506 0.2313 0.7050 0.7311 0.5811 0.3304 0.1558 0.1361 0.2887 0.6378 0.6502 0.2892 0.8559 0.8473 0.8506 0.8464 0.8353 0.7635 0.8540 0.8543 0.8047 0.7994 0.6619 0.2584 0.5311 0.8185 0.5785 0.8258 0.6902 0.8313 0.3529 0.2141 0.3514 0.2967 0.7535 0.3618 0.8550 0.5440 0.8545 0.7225 0.7987 0.7205 0.8558 0.7071 0.3374 0.7583 0.8105 0.8534 0.8562 0.6701 0.5151 0.8420 0.8098 0.6293 0.8303 0.6503 0.8036 0.5141 0.5111 0.8542 0.8560 0.3899 0.7949 0.6721 0.4938 0.5606 0.8528 0.8475 0.7708 0.4534 0.3375 0.2420 0.0802 0.1937 0.8205 0.2617 0.3757 0.8270 0.8447 0.7350 0.4967 0.2695 0.2396 0.4481 0.7788 0.7881 0.4487 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 7 6 6 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 14.00307 12.00000 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 1.00783 1.00783 1322.43027 2423.54748 2855.00328 0.99991 0.01053 0.00859 -0.01030 0.99959 -0.02678 -0.00887 0.02669 0.99960 1 0.06550 0.03574 0.03034 1.36472 0.74467 0.63213 67.74 118.50 124.86 199.83 270.35 323.30 351.14 369.15 447.88 498.69 530.97 579.60 638.74 791.02 823.73 895.63 978.06 1038.17 1100.28 1157.75 1224.88 1286.78 1337.94 1394.72 1466.32 1493.60 1538.58 1548.84 1564.50 1570.56 1613.08 1618.85 1653.68 1658.62 1665.96 1684.13 1691.37 1733.66 1846.88 1855.99 1870.06 1919.26 2006.75 2041.94 2048.42 2070.22 2084.54 2096.33 2130.68 2166.89 2236.53 2251.24 2295.99 2315.10 2337.00 2357.38 2366.00 2690.90 2698.19 2719.57 4592.96 4594.36 4631.11 4658.15 4663.86 4671.54 4715.86 4765.89 4781.62 4802.25 4807.38 4833.69 4903.68 4909.34 5405.83 0.252070 0.263266 0.264210 0.214681 -479.378316 -479.367120 -479.366176 -479.415705 1.661211D-04 MUNgauss RevisionA2.1 retrievium 13-Jun-2022 GDB_13 Smiles: CC1=CCC2(C=C)C(NC12)C=C RHF 6-31G(d) (6D,10F) C1 161.120450 |X|Y|Z| 23.847074 34.611456 18.171470 24.661246 7 6 7 6 1 |36.858105| |12.714845|36.858105| |7.520072|14.412604|36.858105| |4.967748|8.018252|12.623509|36.858105| |4.945065|7.880892|7.960630|12.313784|36.858105| |3.743668|5.143415|5.225746|7.518696|12.678762|36.858105| |3.495253|4.483926|4.307440|5.345843|7.523726|14.440615|36.858105| |4.510039|6.279013|5.920959|7.250644|12.117990|7.337051|5.258533|36.858105| |5.820253|7.684837|5.854181|5.807658|8.754919|5.813779|4.877116|12.866830|53.358707| |7.280530|12.628926|8.148011|7.678288|12.316657|7.214452|6.136281|9.022012|17.573073|36.858105| |3.383165|4.250031|4.086246|4.983049|7.214733|6.498188|4.959854|12.710804|10.295755|5.706240|36.858105| |2.867410|3.454765|3.442291|4.112471|5.107495|4.756796|3.813591|7.641511|7.201928|4.198582|14.441857|36.858105| |17.572120|8.864359|7.035080|4.551589|4.183400|3.267157|3.039768|3.835977|6.196618|5.400076|2.962527|2.590678|0.500000| |17.513095|8.885399|5.884647|4.303164|4.441281|3.591012|3.526529|3.940798|6.888396|6.509633|3.097201|2.619554|0.300906|0.500000| |17.543164|8.940387|5.905805|4.330631|4.541645|3.467433|3.226349|4.570301|8.569494|6.620940|3.474365|2.967126|0.300484|0.302168|0.500000| |6.657690|8.969707|17.691217|8.397238|5.559631|4.122622|3.531903|4.568202|6.146790|5.643654|3.393480|2.988118|0.203326|0.146675|0.146602|0.500000| |4.255883|6.191078|8.830036|17.519322|8.684591|7.377865|5.570127|5.395907|6.195665|6.000562|4.188121|3.551890|0.111197|0.107941|0.101883|0.197172|0.500000| |4.199240|6.041834|8.776133|17.511237|8.665778|6.102665|4.407829|6.940887|6.988303|5.798139|5.026833|4.426944|0.110738|0.100331|0.106511|0.200417|0.303245|0.500000| |3.188325|4.207730|4.495043|6.623063|8.736681|17.640331|9.233462|6.421816|6.494272|5.338330|6.423150|5.078367|0.079636|0.084188|0.083214|0.103298|0.187895|0.168947|0.500000| |2.927661|3.589592|3.527512|4.304925|5.445098|9.124679|17.711467|4.226475|5.290693|4.560247|4.262175|3.462188|0.072410|0.082522|0.075880|0.083596|0.128319|0.103891|0.221869|0.500000| |3.861460|4.823830|4.342840|4.908675|6.727239|9.046030|17.718162|4.866268|6.848320|6.719421|4.404043|3.411600|0.091189|0.112495|0.098021|0.098832|0.138875|0.110494|0.173840|0.289882|0.500000| |4.398978|5.945484|6.093733|7.192310|8.606971|5.607447|4.189657|17.576184|12.258864|6.887722|8.995619|7.332417|0.108307|0.103143|0.125162|0.136096|0.144474|0.220698|0.147359|0.097643|0.108594|0.500000| |4.860714|5.785490|4.566175|4.633137|6.818372|5.397197|4.864646|9.180022|25.887561|9.170559|7.473918|5.192569|0.107656|0.125682|0.147974|0.102505|0.107480|0.115645|0.124163|0.109665|0.142322|0.184021|0.500000| |6.557297|8.778812|6.088080|5.780610|8.343625|6.669410|6.738799|6.403169|12.009129|17.560529|4.840183|3.648655|0.135705|0.188917|0.164620|0.128676|0.141253|0.125578|0.135351|0.137212|0.239360|0.140137|0.228237|0.500000| |3.192948|3.920759|3.673287|4.391707|6.479121|6.814514|5.653369|8.658960|9.155043|5.443039|17.659486|9.184284|0.077085|0.083829|0.090502|0.085232|0.107589|0.117509|0.181103|0.136612|0.138351|0.172611|0.209481|0.139011|0.500000| |2.854062|3.415571|3.496890|4.120963|4.720938|4.174709|3.347036|6.925434|6.628563|3.921173|9.084941|17.695194|0.072919|0.071206|0.082290|0.085973|0.097572|0.129668|0.123807|0.084455|0.084333|0.220175|0.126291|0.092944|0.173709|0.500000| |2.496907|2.926461|2.904062|3.408057|4.126092|4.111635|3.472806|5.480397|5.781535|3.508002|9.094913|17.711331|0.063150|0.064514|0.071695|0.071311|0.084865|0.100410|0.123944|0.090809|0.086399|0.144121|0.120941|0.088167|0.219181|0.289173|0.500000| 479.348536 -2519.632134 928.814436 -69.158366 -1180.627529 700.997143 -479.630385 2.000588 4030000000000003 41918651BBFFFFFE 41297D8E28BA2E89 40A93C0000000000 4022000000000000 410FC2E800000000