@MOLECULE DB01200 83 89 1 SMALL USER_CHARGES @ATOM 1 Br1 -1.3953 -0.3936 -6.3530 Br 1 noname -0.0333 2 C1 -2.3663 -0.9517 -4.8717 C.2 1 noname -0.0862 3 N1 -3.6986 -0.7604 -4.6753 N.3 1 noname -0.0654 4 C2 -1.8531 -1.6387 -3.7707 C.2 1 noname -0.0049 5 C3 -4.0586 -1.2894 -3.4886 C.2 1 noname -0.0804 6 C4 -2.9192 -1.8618 -2.9269 C.2 1 noname -0.0151 7 C5 -0.4855 -2.0787 -3.4213 C.3 1 noname 0.0355 8 C6 -5.2870 -1.3542 -2.7795 C.2 1 noname -0.0430 9 C7 -2.8897 -2.5711 -1.6995 C.2 1 noname -0.0195 10 C8 -0.5161 -3.2106 -2.3422 C.3 1 noname 0.0390 11 C9 -5.3148 -2.0070 -1.5091 C.2 1 noname -0.0471 12 C10 -1.6621 -3.1988 -1.3675 C.2 1 noname -0.0336 13 C11 -4.1297 -2.6088 -0.9792 C.2 1 noname -0.0414 14 N2 0.7947 -3.3065 -1.6520 N.3 1 noname -0.2978 15 C12 -1.5001 -3.8865 -0.2171 C.2 1 noname -0.0507 16 C13 0.8533 -4.5288 -0.8120 C.3 1 noname 0.0132 17 C14 1.8668 -3.3460 -2.6453 C.3 1 noname -0.0127 18 C15 -0.3002 -4.6082 0.2273 C.3 1 noname 0.0641 19 C16 -0.5762 -6.1055 0.3620 C.2 1 noname 0.0520 20 O1 -0.0452 -6.9558 -0.3846 O.2 1 noname -0.2915 21 N3 -1.5204 -6.4746 1.4435 N.3 1 noname -0.0514 22 C17 -2.2039 -7.7802 1.2243 C.3 1 noname 0.2068 23 O2 -2.6535 -7.9184 -0.1281 O.3 1 noname -0.3043 24 C18 -3.4846 -7.8694 2.0645 C.2 1 noname 0.0861 25 C19 -1.3378 -9.0021 1.5854 C.3 1 noname 0.0054 26 C20 -3.9929 -7.4344 -0.2104 C.3 1 noname 0.2535 27 O3 -3.6359 -8.3467 3.2099 O.2 1 noname -0.2733 28 N4 -4.4895 -7.2532 1.1855 N.3 1 noname -0.0076 29 C21 -2.1307 -10.2843 1.3243 C.3 1 noname -0.0582 30 C22 -0.9508 -8.9340 3.0640 C.3 1 noname -0.0582 31 O4 -4.0587 -6.1483 -0.8236 O.3 1 noname -0.3514 32 C23 -4.7075 -8.5404 -1.0313 C.3 1 noname 0.0870 33 C24 -5.9281 -7.5239 1.5274 C.3 1 noname 0.0964 34 N5 -6.1194 -8.5422 -0.7194 N.3 1 noname -0.0573 35 C25 -4.6024 -8.4252 -2.5455 C.3 1 noname -0.0291 36 C26 -6.5919 -8.6547 0.6730 C.2 1 noname 0.0538 37 C27 -6.7531 -6.2446 1.3161 C.3 1 noname -0.0260 38 C28 -6.9727 -8.2574 -1.8640 C.3 1 noname 0.0065 39 C29 -6.0273 -8.1830 -3.0733 C.3 1 noname -0.0381 40 O5 -7.3927 -9.5137 1.1013 O.2 1 noname -0.2884 41 C30 -6.2135 -5.1346 2.2203 C.3 1 noname -0.0451 42 C31 -7.0348 -3.8610 2.0100 C.3 1 noname -0.0627 43 C32 -6.3171 -5.5725 3.6827 C.3 1 noname -0.0627 44 H1 -4.3267 -0.2952 -5.3150 H 1 noname 0.1533 45 H2 -0.0779 -2.5103 -4.3355 H 1 noname 0.0336 46 H3 -0.0083 -1.2093 -2.9691 H 1 noname 0.0336 47 H4 -6.1895 -0.9122 -3.2016 H 1 noname 0.0642 48 H5 -0.6912 -4.1496 -2.8671 H 1 noname 0.0521 49 H6 -6.2445 -2.0461 -0.9414 H 1 noname 0.0623 50 H7 -4.1724 -3.1047 -0.0095 H 1 noname 0.0629 51 H8 -2.4009 -3.8568 0.3958 H 1 noname 0.0588 52 H9 0.7121 -5.3578 -1.5054 H 1 noname 0.0441 53 H10 1.7820 -4.4423 -0.2479 H 1 noname 0.0441 54 H11 2.8309 -3.3815 -2.1381 H 1 noname 0.0394 55 H12 1.7516 -4.2323 -3.2692 H 1 noname 0.0394 56 H13 1.8171 -2.4535 -3.2692 H 1 noname 0.0394 57 H14 -0.0737 -4.1193 1.1748 H 1 noname 0.0454 58 H15 -1.6826 -5.8921 2.2526 H 1 noname 0.1344 59 H16 -0.4337 -9.0078 0.9765 H 1 noname 0.0346 60 H17 -2.4113 -10.7379 2.2749 H 1 noname 0.0235 61 H18 -3.0299 -10.0461 0.7560 H 1 noname 0.0235 62 H19 -1.5160 -10.9823 0.7560 H 1 noname 0.0235 63 H20 -0.8473 -9.9444 3.4595 H 1 noname 0.0235 64 H21 -0.0037 -8.4045 3.1677 H 1 noname 0.0235 65 H22 -1.7256 -8.4045 3.6184 H 1 noname 0.0235 66 H23 -4.0934 -5.4712 -0.1439 H 1 noname 0.2151 67 H24 -4.2492 -9.4842 -0.7359 H 1 noname 0.0544 68 H25 -5.8908 -7.8347 2.5715 H 1 noname 0.0571 69 H26 -4.0166 -7.5314 -2.7602 H 1 noname 0.0286 70 H27 -4.2742 -9.3949 -2.9198 H 1 noname 0.0286 71 H28 -6.5807 -5.9234 0.2889 H 1 noname 0.0290 72 H29 -7.7655 -6.4616 1.6566 H 1 noname 0.0290 73 H30 -7.6272 -9.1199 -1.9901 H 1 noname 0.0435 74 H31 -7.4002 -7.2685 -1.6987 H 1 noname 0.0435 75 H32 -6.0643 -7.1611 -3.4509 H 1 noname 0.0280 76 H33 -6.2760 -9.0162 -3.7306 H 1 noname 0.0280 77 H34 -5.1702 -4.9391 1.9726 H 1 noname 0.0298 78 H35 -7.3065 -3.4398 2.9779 H 1 noname 0.0233 79 H36 -6.4437 -3.1356 1.4510 H 1 noname 0.0233 80 H37 -7.9395 -4.1002 1.4510 H 1 noname 0.0233 81 H38 -6.3209 -6.6611 3.7365 H 1 noname 0.0233 82 H39 -5.4643 -5.1841 4.2395 H 1 noname 0.0233 83 H40 -7.2398 -5.1841 4.1138 H 1 noname 0.0233 @BOND 1 1 2 1 2 2 3 1 3 2 4 2 4 3 5 1 5 4 6 1 6 4 7 1 7 5 8 1 8 5 6 2 9 6 9 1 10 7 10 1 11 8 11 2 12 9 12 1 13 9 13 2 14 10 14 1 15 10 12 1 16 11 13 1 17 12 15 2 18 14 16 1 19 14 17 1 20 15 18 1 21 16 18 1 22 18 19 1 23 19 20 2 24 19 21 1 25 22 21 1 26 22 23 1 27 22 24 1 28 22 25 1 29 23 26 1 30 24 27 2 31 24 28 1 32 25 29 1 33 25 30 1 34 26 31 1 35 26 32 1 36 26 28 1 37 28 33 1 38 32 34 1 39 32 35 1 40 33 36 1 41 33 37 1 42 34 38 1 43 34 36 1 44 35 39 1 45 36 40 2 46 37 41 1 47 38 39 1 48 41 42 1 49 41 43 1 50 3 44 1 51 7 45 1 52 7 46 1 53 8 47 1 54 10 48 1 55 11 49 1 56 13 50 1 57 15 51 1 58 16 52 1 59 16 53 1 60 17 54 1 61 17 55 1 62 17 56 1 63 18 57 1 64 21 58 1 65 25 59 1 66 29 60 1 67 29 61 1 68 29 62 1 69 30 63 1 70 30 64 1 71 30 65 1 72 31 66 1 73 32 67 1 74 33 68 1 75 35 69 1 76 35 70 1 77 37 71 1 78 37 72 1 79 38 73 1 80 38 74 1 81 39 75 1 82 39 76 1 83 41 77 1 84 42 78 1 85 42 79 1 86 42 80 1 87 43 81 1 88 43 82 1 89 43 83 1 @SUBSTRUCTURE 1 noname 1