@MOLECULE (1r,8r,9s,13s)-11-[2-(2-methoxyphenyl)acryloyl]-1-phenyl-11-azatetracyclo[6.5.2.0~2,7~.0~9,13~]pentadeca-2,4,6-triene-9-carboxylic acid 65 70 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C -0.1768 0.9804 -0.6377 C.3 1 UNL1 -0.0515 2 C -1.1805 -0.1816 -0.8803 C.3 1 UNL1 -0.1453 3 C -2.1776 -0.2948 0.3166 C.3 1 UNL1 0.0305 4 C -0.5036 1.6890 0.7005 C.3 1 UNL1 -0.1129 5 C -4.2129 1.3086 0.4531 C.ar 1 UNL1 -0.1580 6 C -2.3908 3.4194 0.7873 C.ar 1 UNL1 -0.1625 7 C -3.2457 -2.5426 0.8348 C.ar 1 UNL1 -0.1591 8 C -3.9440 -1.3298 -1.1247 C.ar 1 UNL1 -0.1675 9 C -4.6669 2.6228 0.5979 C.ar 1 UNL1 -0.1414 10 C -3.7652 3.6707 0.7569 C.ar 1 UNL1 -0.1485 11 C -4.1329 -3.5691 0.5099 C.ar 1 UNL1 -0.1337 12 C -4.8282 -2.3532 -1.4487 C.ar 1 UNL1 -0.1340 13 C -4.9250 -3.4783 -0.6306 C.ar 1 UNL1 -0.1574 14 C 4.4873 -1.9194 -0.6331 C.ar 1 UNL1 -0.0731 15 C 5.5657 0.6635 -0.4791 C.ar 1 UNL1 -0.2923 16 C 5.5623 -1.5566 -1.4446 C.ar 1 UNL1 -0.2135 17 C 6.0957 -0.2731 -1.3659 C.ar 1 UNL1 -0.0761 18 C 4.1727 2.4751 1.1953 C.3 1 UNL1 -0.1996 19 C -3.1429 -1.4142 0.0217 C.ar 1 UNL1 -0.0223 20 C 3.9414 -1.0063 0.2660 C.ar 1 UNL1 -0.1159 21 C 4.4977 0.2869 0.3312 C.ar 1 UNL1 0.2394 22 O -1.0057 2.0543 -2.6869 O.2 1 UNL1 -0.4883 23 O 1.1232 -2.9808 0.6826 O.2 1 UNL1 -0.5227 24 C 1.2361 0.3393 -0.6599 C.3 1 UNL1 -0.0863 25 C -0.3150 -1.4464 -1.0746 C.3 1 UNL1 -0.0823 26 O 0.7021 2.9498 -1.5758 O.3 1 UNL1 -0.5756 27 C -0.2610 2.0009 -1.7472 C.2 1 UNL1 0.6208 28 C 1.5885 -1.8863 0.4288 C.2 1 UNL1 0.5682 29 C 2.8129 -1.3732 1.1176 C.2 1 UNL1 -0.0871 30 O 3.8892 1.0839 1.2524 O.3 1 UNL1 -0.3244 31 H 0.6896 3.6519 -2.2702 H 1 UNL1 0.3558 32 C -1.3755 -0.4959 1.6311 C.3 1 UNL1 -0.2794 33 C -0.4035 0.6771 1.8629 C.3 1 UNL1 -0.2656 34 N 1.0382 -1.1157 -0.5877 N.am 1 UNL1 -0.4651 35 C 2.8362 -1.3079 2.4507 C.2 1 UNL1 -0.2421 36 C -2.8499 1.0556 0.4584 C.ar 1 UNL1 -0.0210 37 C -1.9436 2.1162 0.6428 C.ar 1 UNL1 -0.0374 38 H -1.7732 0.0082 -1.8073 H 1 UNL1 0.1742 39 H 0.1901 2.5416 0.8644 H 1 UNL1 0.1564 40 H 1.7758 0.5675 -1.6080 H 1 UNL1 0.1589 41 H 1.8719 0.7295 0.1622 H 1 UNL1 0.1694 42 H -0.7323 -2.3362 -0.5522 H 1 UNL1 0.1767 43 H -0.2379 -1.7159 -2.1512 H 1 UNL1 0.1523 44 H -2.0787 -0.5773 2.4795 H 1 UNL1 0.1456 45 H -0.8167 -1.4508 1.5919 H 1 UNL1 0.1616 46 H 0.6325 0.3100 1.9700 H 1 UNL1 0.1467 47 H -0.6407 1.1896 2.8131 H 1 UNL1 0.1436 48 H -4.9315 0.4971 0.3443 H 1 UNL1 0.1638 49 H -1.6876 4.2364 0.9238 H 1 UNL1 0.1506 50 H -2.6346 -2.6472 1.7298 H 1 UNL1 0.1573 51 H -3.8796 -0.4526 -1.7700 H 1 UNL1 0.1607 52 H -5.7364 2.8238 0.5860 H 1 UNL1 0.1499 53 H -4.1287 4.6903 0.8622 H 1 UNL1 0.1475 54 H -4.1984 -4.4460 1.1508 H 1 UNL1 0.1469 55 H -5.4435 -2.2757 -2.3426 H 1 UNL1 0.1462 56 H -5.6141 -4.2796 -0.8836 H 1 UNL1 0.1431 57 H 3.6942 -0.9565 3.0079 H 1 UNL1 0.1587 58 H 2.0072 -1.6083 3.0779 H 1 UNL1 0.1596 59 H 4.0641 -2.9245 -0.7021 H 1 UNL1 0.1683 60 H 5.9881 1.6603 -0.4280 H 1 UNL1 0.1603 61 H 5.9800 -2.2790 -2.1421 H 1 UNL1 0.1585 62 H 6.9343 0.0063 -2.0028 H 1 UNL1 0.1467 63 H 3.9542 2.8843 0.2037 H 1 UNL1 0.1394 64 H 3.4761 2.8828 1.9415 H 1 UNL1 0.1547 65 H 5.2072 2.6712 1.4903 H 1 UNL1 0.1297 @BOND 1 22 27 2 2 55 12 1 3 31 26 1 4 43 25 1 5 61 16 1 6 62 17 1 7 38 2 1 8 51 8 1 9 27 26 1 10 27 1 1 11 40 24 1 12 12 8 ar 13 12 13 ar 14 16 17 ar 15 16 14 ar 16 17 15 ar 17 8 19 ar 18 25 2 1 19 25 34 1 20 25 42 1 21 56 13 1 22 2 1 1 23 2 3 1 24 59 14 1 25 24 1 1 26 24 34 1 27 24 41 1 28 1 4 1 29 14 20 ar 30 13 11 ar 31 34 28 am 32 15 60 1 33 15 21 ar 34 19 3 1 35 19 7 ar 36 63 18 1 37 20 21 ar 38 20 29 1 39 3 36 1 40 3 32 1 41 21 30 1 42 48 5 1 43 28 23 2 44 28 29 1 45 5 36 ar 46 5 9 ar 47 36 37 ar 48 11 7 ar 49 11 54 1 50 52 9 1 51 9 10 ar 52 37 4 1 53 37 6 ar 54 4 39 1 55 4 33 1 56 10 6 ar 57 10 53 1 58 6 49 1 59 7 50 1 60 29 35 2 61 18 30 1 62 18 65 1 63 18 64 1 64 45 32 1 65 32 33 1 66 32 44 1 67 33 46 1 68 33 47 1 69 35 57 1 70 35 58 1