52269649 -OEChem-05132422273D 55 57 0 1 0 0 0 0 0999 V2000 3.7336 0.8857 -0.6268 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1846 -0.6854 1.6243 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1618 1.0507 -1.6695 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1526 -2.3473 0.0025 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9884 0.4602 0.4154 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4692 -2.8866 0.2550 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3636 -2.7851 -0.9916 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8082 -0.9626 0.2728 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5248 -1.3613 -1.5451 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8167 -1.7605 1.1074 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6156 -1.2833 0.7137 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3521 -4.3361 0.7169 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1748 -1.8475 0.4549 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1711 -0.4001 -0.5797 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6445 1.3605 -0.5835 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1385 -0.8738 0.7172 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4663 -2.9019 -0.4103 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1471 -0.5437 0.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8677 2.7956 -0.2712 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3938 -0.9545 0.1143 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7215 -2.9827 -1.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3201 0.7360 0.9584 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4376 1.5704 0.3123 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6853 -2.0090 -0.7509 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0911 3.7739 -0.8920 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8553 3.1646 0.6419 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3020 5.1214 -0.5997 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0664 4.5121 0.9343 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2897 5.4904 0.3135 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9289 -2.3233 1.0743 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3520 -3.2042 -0.7635 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9401 -3.4070 -1.7915 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9086 -1.2134 -0.7911 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5966 -2.7889 -0.7242 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1491 -1.4026 -2.4461 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5510 -0.9662 -1.8579 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9177 -1.3307 2.1133 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4477 -2.7823 1.2711 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7352 -4.4068 1.6197 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3371 -4.7554 0.9463 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8838 -4.9621 -0.0509 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2691 0.7988 1.3298 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9240 -0.0474 1.3896 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7229 -3.6652 -0.6245 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6724 -1.4533 0.6325 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1441 -0.1962 0.3184 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9484 -3.8034 -1.6875 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0024 1.0153 1.7481 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2013 2.6208 0.3994 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6625 -2.0718 -1.2206 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6865 3.5060 -1.6026 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5019 2.4371 1.1236 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3031 5.8832 -1.0823 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8401 4.8005 1.6399 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4550 6.5397 0.5401 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 23 1 0 0 0 0 2 11 2 0 0 0 0 3 15 2 0 0 0 0 4 6 1 0 0 0 0 4 11 1 0 0 0 0 4 34 1 0 0 0 0 5 8 1 0 0 0 0 5 15 1 0 0 0 0 5 42 1 0 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 6 30 1 0 0 0 0 7 9 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 33 1 0 0 0 0 9 14 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 13 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 18 2 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 16 43 1 0 0 0 0 17 21 2 0 0 0 0 17 44 1 0 0 0 0 18 22 1 0 0 0 0 18 45 1 0 0 0 0 19 25 2 0 0 0 0 19 26 1 0 0 0 0 20 24 2 0 0 0 0 20 46 1 0 0 0 0 21 24 1 0 0 0 0 21 47 1 0 0 0 0 22 23 2 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 25 27 1 0 0 0 0 25 51 1 0 0 0 0 26 28 2 0 0 0 0 26 52 1 0 0 0 0 27 29 2 0 0 0 0 27 53 1 0 0 0 0 28 29 1 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 M END > 52269649 > 1.2 > 1 103 136 75 12 109 110 54 55 143 107 130 33 63 86 62 40 91 60 93 134 104 69 15 98 141 37 21 13 31 78 95 24 32 80 125 11 67 3 20 126 74 28 52 58 66 115 9 46 123 16 45 128 117 48 43 87 77 108 94 39 47 70 113 53 41 137 44 106 57 50 133 97 83 14 10 38 61 6 56 36 124 131 129 81 42 138 65 85 102 17 18 5 30 8 105 96 135 116 73 23 99 120 140 26 90 71 122 72 19 79 88 22 119 121 112 2 89 84 127 51 132 142 35 59 111 144 92 27 34 25 101 139 4 82 100 7 68 118 76 114 49 29 64 > 42 1 -0.28 10 0.14 11 0.57 13 -0.14 14 -0.04 15 0.54 16 -0.15 17 -0.15 18 -0.15 19 0.09 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.01 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 34 0.37 4 -0.73 42 0.37 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.73 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 6 0.3 8 0.36 9 0.18 > 11 > 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 5 1 14 18 22 23 rings 6 13 16 17 20 21 24 rings 6 19 25 26 27 28 29 rings > 29 > 2 > 0 > 0 > 0 > 0 > 1 > 4 > 031D925100000001 > 57.7495 > 40.597 > 10930396 42 17980731026329220792 11646440 116 18261967344027591267 12788726 201 18261948553466400731 13004483 165 18337951182566986635 1361 2 18122905605882059704 13692114 37 17762327025584417525 13911987 19 18044388338076279822 14178342 30 18263081029474536260 144659 178 18053383489804946945 14725015 67 18340475764702012320 14955137 171 18191883412105904379 15439362 3 17689147238090941317 15664445 248 18267022932735395906 15961568 22 18339927116614899468 22223350 30 17617919354298674122 23558518 356 18117845391056393090 23559900 14 18052245483055768787 24771293 8 18128535066635174816 24771750 20 17685504538924732453 4353968 344 18340772555785646054 463206 1 18265055923524250383 469060 322 18410580595365096608 5265222 85 16240417630204638452 532947 4 17906456880324554361 6004065 56 18051406563534959015 6443956 14 18264773340339988589 653340 110 18339641123184906786 6913067 236 18271236210007283450 7399639 24 18201144547302296984 9777508 108 18123191199516350092 > 569.24 10.65 7.43 1.22 0.74 10.49 -0.12 -8.93 -0.61 -3.79 -0.07 0.27 -0.14 -0.66 > 1203.387 > 317.7 > 2 5 10 $$$$