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0.0305 0.4106 4.1498 1.3578 1.3357 0.7785 5.0953 3.5709 0.0001 0.0158 11.9879 2.4892 37.0184 25.0923 6.2362 1.0929 0.0928 13.6086 6.3136 0.7524 0.7331 4.7467 3.2816 0.1896 0.0927 0.8829 4.5815 10.6342 4.6410 8.9051 0.1964 22.8733 0.8035 0.6432 17.4022 2.9437 0.1442 1.8960 2.0154 0.4497 0.2015 0.0828 0.7526 4.7100 4.9745 57.0528 58.3318 0.5111 1.1269 13.5477 1.0170 0.0390 1.5805 4.0276 2.2823 71.5110 80.4706 101.3184 103.7195 18.4789 7.6291 30.3458 16.2780 92.9638 12.2023 65.7144 8.9041 21.2806 2.1538 2.4922 1.2883 1.1493 3.3457 2.7637 5.2537 3.4653 8.7778 3.7292 3.0314 6.9063 2.4228 3.9103 1.3735 4.6388 2.3006 5.5580 1.8668 1.6616 0.3946 2.3833 8.4183 3.5438 0.0703 0.2655 6.0239 14.4203 7.7482 0.1396 1.6509 1.4468 5.2332 1.8188 21.6211 18.2272 3.7129 6.4694 9.8533 5.0654 7.6746 8.4397 1.8333 1.7042 12.3566 2.5421 11.2421 0.5834 4.7384 0.8989 1.4270 9.8466 5.9208 12.6604 17.4455 37.1283 65.4509 181.9441 87.8391 174.4136 52.1927 30.2256 23.9373 89.9613 12.8483 151.0862 208.8278 104.4144 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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 6 6 6 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 12.00000 12.00000 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 893.36156 1983.33844 2272.47661 1.00000 -0.00193 -0.00001 0.00193 1.00000 -0.00009 0.00001 0.00009 1.00000 1 0.09695 0.04367 0.03811 2.02017 0.90995 0.79417 200.68 294.08 390.50 434.22 505.36 538.64 630.66 754.92 774.11 838.43 895.83 1010.73 1082.85 1121.18 1167.72 1256.88 1273.02 1316.90 1383.12 1401.48 1411.69 1436.21 1445.79 1465.30 1510.33 1514.91 1525.98 1585.51 1601.48 1638.98 1697.14 1716.18 1728.48 1762.16 1774.76 1798.04 1816.87 1916.41 1951.05 1959.76 1961.02 1972.71 2007.97 2048.08 2067.31 2089.69 2094.92 2140.67 2178.65 2218.15 2269.36 2279.74 2386.12 2419.59 2569.06 2692.95 4620.01 4625.95 4667.53 4682.35 4701.18 4739.47 4743.64 4762.04 4767.74 4770.69 4804.58 4886.22 4925.48 0.233744 0.241494 0.242438 0.201192 -478.152194 -478.144444 -478.143499 -478.184746 1.383431D-04 MUNgauss RevisionA2.1 retrievium 08-Apr-2022 GDB_13 Smiles: C1C2CN1C1C3C=CC1C3C=C2 RHF 6-31G(d) (6D,10F) C1 159.104799 |X|Y|Z| 31.640656 19.987822 15.612929 21.453514 12 6 7 11 1 |36.858105| |12.356878|36.858105| |9.144624|12.356392|36.858105| |12.967043|8.955884|12.967348|53.358707| |7.470202|5.943537|7.470486|17.934028|36.858105| |6.324334|5.122017|5.224883|9.940888|12.135613|36.858105| |4.284401|3.731780|4.014037|6.938928|8.114670|12.476866|36.858105| |4.013805|3.731756|4.284827|6.939177|8.114879|8.508263|14.398518|36.858105| |5.224526|5.121884|6.325604|9.941982|12.136528|9.397398|8.508044|12.476774|36.858105| |5.691845|5.684280|5.693039|8.788505|8.666693|12.078280|8.056774|8.056821|12.077807|36.858105| |6.139030|7.455060|6.139376|8.085787|6.086818|6.956515|4.957597|4.957163|6.954504|12.528565|36.858105| |7.527964|12.657465|7.527144|8.663054|5.433545|5.439184|3.955754|3.955487|5.438043|7.232603|14.356401|36.858105| |17.632681|8.498369|6.347144|11.898853|6.959709|7.315551|4.643377|4.078991|5.018127|6.069236|6.417305|7.127975|0.500000| |17.539050|8.612215|7.161180|12.265596|5.718181|4.867439|3.601893|3.382668|4.151837|4.314772|4.577287|5.533028|0.300519|0.500000| |8.455376|17.579780|8.455431|8.547672|4.489614|3.992825|3.082143|3.082153|3.992840|4.343136|5.594948|8.887252|0.179373|0.211892|0.500000| |7.161008|8.612084|17.538944|12.265210|5.718201|4.151846|3.382755|3.602263|4.868446|4.315455|4.577500|5.532649|0.142678|0.186935|0.211898|0.500000| |6.347184|8.498411|17.633024|11.898823|6.959905|5.018990|4.079488|4.644058|7.317746|6.071811|6.418122|7.126967|0.140591|0.142681|0.179381|0.300527|0.500000| |5.842826|4.641201|5.842479|12.541499|17.590656|8.551220|7.690537|7.690621|8.551431|6.055091|4.531907|4.172116|0.152526|0.139174|0.104149|0.139162|0.152507|0.500000| 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|4.640515|5.499695|4.640153|6.052333|4.640359|5.465402|4.336787|4.336072|5.463097|8.848785|17.665600|9.419210|0.137344|0.102966|0.127205|0.102959|0.137324|0.102652|0.139495|0.102066|0.102041|0.139391|0.242928|0.500000| |5.645511|8.683941|5.643822|6.468060|4.156025|4.242740|3.293340|3.292982|4.241520|5.400521|9.325859|17.672780|0.152677|0.127784|0.225238|0.127751|0.152604|0.093766|0.114761|0.079382|0.079369|0.114694|0.129340|0.236487|0.500000| 478.165747 -2553.399367 946.268047 -68.491025 -1197.456599 719.070662 -478.385937 2.000460 4077FFFFFFFFFFF1 419ACF8E1FFFFFF9 4133F3C311DC476C 412C52B000000002 4053000000000000 41D88C0B4CFFFFFF