@MOLECULE vaganine d 83 86 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C -4.0507 0.2475 -0.0073 C.3 1 UNL1 0.0691 2 C 0.3171 0.0139 -0.1950 C.3 1 UNL1 0.0813 3 C -3.2794 -0.5742 1.0804 C.3 1 UNL1 -0.1433 4 C -1.1088 0.3421 0.3489 C.3 1 UNL1 -0.1369 5 C 0.9980 -0.8561 0.9022 C.3 1 UNL1 -0.1507 6 C -1.9053 -0.9769 0.5630 C.3 1 UNL1 -0.1174 7 C 2.4891 -1.1190 0.6287 C.3 1 UNL1 0.0769 8 C 3.2275 0.2362 0.5091 C.3 1 UNL1 0.0662 9 C -6.4630 1.2813 0.2519 C.3 1 UNL1 0.0589 10 C -4.1496 -0.4482 -1.3741 C.3 1 UNL1 -0.4584 11 C 0.2347 -0.6868 -1.5557 C.3 1 UNL1 -0.4549 12 C -7.5248 1.3946 1.3646 C.3 1 UNL1 -0.4910 13 C 3.2070 -3.4633 -2.1125 C.3 1 UNL1 -0.5125 14 C -7.7696 -0.2176 -1.2188 C.3 1 UNL1 -0.2778 15 C -7.8169 2.1823 -1.5808 C.3 1 UNL1 -0.2749 16 C 7.6164 3.1407 0.0553 C.3 1 UNL1 -0.4793 17 C 9.3392 1.3109 -0.1672 C.3 1 UNL1 -0.4780 18 H 4.9680 -0.9372 0.1610 H 1 UNL1 0.3334 19 O 5.1217 2.1946 0.6360 O.2 1 UNL1 -0.5819 20 O 4.4537 -2.8722 -0.1286 O.2 1 UNL1 -0.5496 21 C -3.3273 1.5867 -0.1400 C.3 1 UNL1 -0.2913 22 C -4.3160 -1.6388 1.5085 C.3 1 UNL1 -0.2825 23 C 1.1311 1.3211 -0.3523 C.3 1 UNL1 -0.2975 24 C -1.8611 1.3442 -0.5529 C.3 1 UNL1 -0.2728 25 C 0.2476 -2.1756 1.1215 C.3 1 UNL1 -0.2742 26 C -1.1870 -1.8845 1.5734 C.3 1 UNL1 -0.2842 27 C 2.6145 1.0628 -0.6352 C.3 1 UNL1 -0.2948 28 C 5.5463 1.0728 0.4065 C.2 1 UNL1 0.6210 29 C 3.4984 -2.7221 -0.8526 C.2 1 UNL1 0.6342 30 C 7.9087 1.6842 0.0406 C.2 1 UNL1 0.2084 31 O 2.5189 -1.8270 -0.6152 O.3 1 UNL1 -0.4136 32 C -5.4577 0.2205 0.5816 C.2 1 UNL1 -0.0492 33 C 6.9642 0.7396 0.1988 C.2 1 UNL1 -0.4075 34 C -5.6081 -0.8644 1.3619 C.2 1 UNL1 -0.1976 35 N 4.6639 0.0120 0.3186 N.am 1 UNL1 -0.6340 36 N -7.0049 1.0402 -1.1106 N.3 1 UNL1 -0.4020 37 H -2.0007 -1.5201 -0.4032 H 1 UNL1 0.1450 38 H 0.9529 -0.2723 1.8606 H 1 UNL1 0.1485 39 H -0.9882 0.8274 1.3486 H 1 UNL1 0.1332 40 H -3.1274 0.0916 1.9694 H 1 UNL1 0.1393 41 H 2.9453 -1.7578 1.4176 H 1 UNL1 0.1436 42 H -6.4921 -1.1946 1.8689 H 1 UNL1 0.1449 43 H 3.0917 0.8063 1.4739 H 1 UNL1 0.1586 44 H -5.9192 2.2695 0.1940 H 1 UNL1 0.1444 45 H -3.8258 2.2220 -0.8955 H 1 UNL1 0.1438 46 H -3.3713 2.1462 0.8108 H 1 UNL1 0.1362 47 H -4.2982 -2.5237 0.8516 H 1 UNL1 0.1471 48 H -4.1492 -1.9967 2.5341 H 1 UNL1 0.1393 49 H 0.7084 1.9242 -1.1778 H 1 UNL1 0.1425 50 H 1.0289 1.9416 0.5579 H 1 UNL1 0.1409 51 H -1.3281 2.3137 -0.5439 H 1 UNL1 0.1343 52 H -1.8367 0.9959 -1.6031 H 1 UNL1 0.1413 53 H 0.2482 -2.7777 0.1938 H 1 UNL1 0.1462 54 H 0.7641 -2.7935 1.8789 H 1 UNL1 0.1339 55 H -1.1824 -1.4135 2.5738 H 1 UNL1 0.1379 56 H -1.7486 -2.8298 1.6880 H 1 UNL1 0.1350 57 H 7.2133 -0.3186 0.1836 H 1 UNL1 0.1710 58 H 3.1583 2.0267 -0.7257 H 1 UNL1 0.1686 59 H 2.7527 0.5445 -1.6004 H 1 UNL1 0.1477 60 H -4.8543 0.0987 -2.0198 H 1 UNL1 0.1723 61 H -3.1882 -0.4921 -1.8913 H 1 UNL1 0.1440 62 H -4.5249 -1.4711 -1.2769 H 1 UNL1 0.1421 63 H -0.3999 -0.1328 -2.2553 H 1 UNL1 0.1389 64 H 1.2231 -0.7762 -2.0229 H 1 UNL1 0.1572 65 H -0.1722 -1.6989 -1.4714 H 1 UNL1 0.1444 66 H -8.1365 0.4901 1.4338 H 1 UNL1 0.1502 67 H -7.0473 1.5440 2.3393 H 1 UNL1 0.1546 68 H -8.1959 2.2401 1.1895 H 1 UNL1 0.1455 69 H 4.0068 -3.2998 -2.8527 H 1 UNL1 0.1874 70 H 3.1608 -4.5469 -1.9182 H 1 UNL1 0.1866 71 H 2.2543 -3.1607 -2.5743 H 1 UNL1 0.1846 72 H -8.7201 -0.2252 -0.6664 H 1 UNL1 0.1179 73 H -7.9813 -0.4088 -2.2839 H 1 UNL1 0.1420 74 H -7.1475 -1.0531 -0.8528 H 1 UNL1 0.1538 75 H -7.2212 3.1070 -1.5146 H 1 UNL1 0.1418 76 H -8.0571 2.0247 -2.6460 H 1 UNL1 0.1440 77 H -8.7583 2.3322 -1.0323 H 1 UNL1 0.1187 78 H 7.1754 3.4432 1.0244 H 1 UNL1 0.1906 79 H 8.4894 3.7723 -0.1321 H 1 UNL1 0.1464 80 H 6.8384 3.4019 -0.6845 H 1 UNL1 0.1842 81 H 9.5115 0.2264 -0.1395 H 1 UNL1 0.1599 82 H 9.7031 1.6720 -1.1407 H 1 UNL1 0.1637 83 H 9.9812 1.7594 0.6057 H 1 UNL1 0.1645 @BOND 1 69 13 1 2 76 15 1 3 71 13 1 4 73 14 1 5 63 11 1 6 13 70 1 7 13 29 1 8 64 11 1 9 60 10 1 10 61 10 1 11 52 24 1 12 59 27 1 13 15 75 1 14 15 36 1 15 15 77 1 16 11 65 1 17 11 2 1 18 10 62 1 19 10 1 1 20 14 36 1 21 14 74 1 22 14 72 1 23 49 23 1 24 82 17 1 25 36 9 1 26 45 21 1 27 29 31 1 28 29 20 2 29 58 27 1 30 80 16 1 31 27 23 1 32 27 8 1 33 31 7 1 34 24 51 1 35 24 21 1 36 24 4 1 37 37 6 1 38 23 2 1 39 23 50 1 40 2 4 1 41 2 5 1 42 17 81 1 43 17 30 1 44 17 83 1 45 21 1 1 46 21 46 1 47 79 16 1 48 1 32 1 49 1 3 1 50 30 16 1 51 30 33 2 52 16 78 1 53 18 35 1 54 57 33 1 55 53 25 1 56 44 9 1 57 33 28 1 58 9 32 1 59 9 12 1 60 35 28 am 61 35 8 1 62 4 6 1 63 4 39 1 64 28 19 2 65 8 7 1 66 8 43 1 67 6 3 1 68 6 26 1 69 32 34 2 70 7 5 1 71 7 41 1 72 47 22 1 73 5 25 1 74 5 38 1 75 3 22 1 76 3 40 1 77 25 26 1 78 25 54 1 79 68 12 1 80 34 22 1 81 34 42 1 82 12 66 1 83 12 67 1 84 22 48 1 85 26 56 1 86 26 55 1