50746460 -OEChem-05042417073D 60 63 0 1 0 0 0 0 0999 V2000 -1.0187 0.5761 2.2216 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1581 0.6226 2.9819 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9769 -4.2368 -0.9268 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0256 2.0589 0.7558 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0972 1.4827 -1.0125 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4358 0.6189 0.6515 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6681 -1.9254 -0.6127 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1206 2.3607 1.6707 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0572 2.7369 -0.4911 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9492 1.1400 1.1359 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1322 2.4410 -1.3365 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0261 0.8459 0.1124 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5935 2.8760 3.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9492 1.0926 1.8671 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0419 -0.1935 0.3975 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8869 3.6955 -0.8936 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2516 3.1051 -2.5657 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8398 -1.5254 0.0359 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7584 4.3501 -2.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3118 4.0560 -2.9563 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2383 -0.5254 0.4295 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2205 0.1833 1.0414 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8163 -2.4805 0.3183 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6507 -0.8714 -0.8573 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1971 -0.7720 1.3237 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9950 -2.1039 0.9621 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6165 -1.3113 1.5180 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4413 -2.0032 -1.0556 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2605 -0.0482 -2.0418 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3127 -3.2121 -1.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4072 -2.4433 1.3198 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8196 -2.7892 0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0564 -3.2092 -1.7067 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4935 -4.5915 -2.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8206 3.1101 1.3098 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0873 2.1197 3.6068 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1019 3.7091 2.8499 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4237 3.2480 3.6135 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7506 3.9872 -0.3114 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0828 2.8787 -3.2298 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1870 1.1512 -0.1768 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4952 5.0894 -2.4208 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4141 4.5632 -3.9109 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3891 1.2181 1.3284 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7412 -3.5300 0.0742 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9905 -1.1892 -0.7957 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1148 -0.4787 1.8251 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7564 -2.8465 1.1826 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3382 -1.1180 2.5435 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7710 -2.2879 -2.0513 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1708 -0.0237 -2.1505 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6417 0.9737 -1.9437 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6683 -0.4570 -2.9729 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7016 -3.0570 2.1663 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4347 -3.6709 -0.1214 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7862 -2.8093 -0.9934 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0218 -2.5346 -2.5698 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2092 -5.0084 -2.8859 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4825 -4.5447 -2.6231 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5474 -5.2823 -1.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 14 2 0 0 0 0 3 30 2 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 2 0 0 0 0 6 14 1 0 0 0 0 6 21 1 0 0 0 0 6 41 1 0 0 0 0 7 18 1 0 0 0 0 7 30 1 0 0 0 0 7 46 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 35 1 0 0 0 0 9 11 1 0 0 0 0 9 16 2 0 0 0 0 10 12 1 0 0 0 0 11 17 2 0 0 0 0 12 15 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 15 18 1 0 0 0 0 15 22 2 0 0 0 0 16 19 1 0 0 0 0 16 39 1 0 0 0 0 17 20 1 0 0 0 0 17 40 1 0 0 0 0 18 23 2 0 0 0 0 19 20 2 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 21 24 1 0 0 0 0 21 27 2 0 0 0 0 22 25 1 0 0 0 0 22 44 1 0 0 0 0 23 26 1 0 0 0 0 23 45 1 0 0 0 0 24 28 2 0 0 0 0 24 29 1 0 0 0 0 25 26 2 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 27 31 1 0 0 0 0 27 49 1 0 0 0 0 28 32 1 0 0 0 0 28 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 30 33 1 0 0 0 0 31 32 2 0 0 0 0 31 54 1 0 0 0 0 32 55 1 0 0 0 0 33 34 1 0 0 0 0 33 56 1 0 0 0 0 33 57 1 0 0 0 0 34 58 1 0 0 0 0 34 59 1 0 0 0 0 34 60 1 0 0 0 0 M END > 50746460 > 1 > 1 82 48 61 107 58 46 133 29 47 53 118 33 141 109 137 70 85 140 113 35 115 95 123 130 9 117 43 126 121 88 101 79 97 108 111 14 21 64 68 132 62 28 69 44 127 55 84 74 26 11 5 56 131 59 110 96 138 122 31 52 45 72 139 124 27 90 75 93 60 104 114 116 129 99 102 6 42 25 19 94 105 119 77 63 71 81 22 91 30 136 128 100 39 23 40 38 49 120 134 125 18 24 106 76 13 65 20 57 51 17 41 142 8 67 37 112 103 10 32 92 2 87 16 3 98 34 83 7 66 86 89 4 73 54 135 12 78 15 50 80 36 > 46 1 -0.57 10 0.63 11 0.18 12 0.36 14 0.57 15 0.09 16 -0.15 17 -0.15 18 0.12 19 -0.15 2 -0.57 20 -0.15 21 0.12 22 -0.15 23 -0.15 24 -0.14 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.14 3 -0.57 30 0.57 31 -0.15 32 -0.15 33 0.06 39 0.15 4 -0.48 40 0.15 41 0.37 42 0.15 43 0.15 44 0.15 45 0.15 46 0.37 47 0.15 48 0.15 49 0.15 5 -0.63 50 0.15 54 0.15 55 0.15 6 -0.55 7 -0.55 8 0.36 9 0.12 > 8 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 34 hydrophobe 1 5 acceptor 1 6 donor 1 7 donor 6 15 18 22 23 25 26 rings 6 21 24 27 28 31 32 rings 6 4 5 9 10 11 12 rings 6 9 11 16 17 19 20 rings > 34 > 0 > 1 > 0 > 0 > 0 > 1 > 10 > 0306545C00000001 > 119.3807 > 55.851 > 11513181 2 17344632775402710974 12156800 1 15368170112276629593 12633257 1 17918270978246613066 13383668 90 16739759195882773486 1361 2 17899712442410854044 13615921 28 16332160253650192422 14040221 299 17989213638336417662 14863182 85 17331953336033089633 150020 26 18270413813816713315 15324884 4 18191558987509156001 15444296 8 17387159515049715313 15664445 248 17896321500741363692 17974551 9 17131825525482714571 1813 80 18114176484253418913 20600515 1 18129118821367596908 20764821 26 17845070931909360158 20775530 9 18412823607786313854 3027735 51 17695337084263684076 3493558 16 10983846300850800468 469060 322 18122092847482173886 508706 21 17904203624686040958 5283178 26 18202562860744898935 > 662.17 8.22 6.38 2.91 0.86 0.65 0.23 -9.24 2.81 -0.57 -5.13 0.99 2.25 1.01 > 1440.054 > 358 > 2 5 10 $$$$