75043910 -OEChem-04252405303D 62 65 0 1 0 0 0 0 0999 V2000 -7.7800 -1.7322 -1.5297 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2525 3.4818 0.2219 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2615 -0.5126 0.8189 N 0 0 1 0 0 0 0 0 0 0 0 0 6.7752 -1.8254 0.4973 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5022 -0.0681 -0.0896 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7008 0.6906 -0.7038 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9826 -1.4018 0.5015 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8472 0.8060 0.3208 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6177 -0.3246 -1.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1444 -1.2026 1.4734 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3148 2.0876 -1.1983 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9453 -0.5860 -0.3965 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3909 -0.3808 1.7394 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5052 2.8041 -1.8025 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0526 -0.8792 -1.4112 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6842 -0.1355 1.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3659 -1.1748 -0.7331 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1392 -1.0588 0.0672 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4270 1.0155 1.2721 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1732 -0.1635 -0.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7640 -2.5016 -0.6545 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3370 -0.8314 -0.6105 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6246 1.2431 0.5943 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3864 -0.5387 0.4195 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7983 1.1893 -0.2582 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0798 0.3196 -0.3468 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9672 -2.7711 -0.0344 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1880 0.4663 0.9538 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6193 2.1736 0.2844 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8155 1.8114 0.8911 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1073 0.5483 0.7306 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0674 0.1110 -1.5638 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1694 -1.9049 1.0357 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2987 -2.0783 -0.3037 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5445 1.4598 1.1502 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7113 1.2694 -0.1636 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7723 0.5317 -1.7602 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3579 -1.1686 -1.7512 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4673 -2.1924 1.8190 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8006 -0.6453 2.3548 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8962 2.6892 -0.3829 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5506 2.0296 -1.9776 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8545 -1.4439 0.2798 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1996 0.2743 0.2321 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2034 0.3937 2.4952 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5364 -1.3139 2.3017 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0434 2.1707 -2.5148 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1630 3.6929 -2.3445 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2050 3.1585 -1.0399 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1695 -0.0542 -2.1243 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7551 -1.7382 -2.0279 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5694 -1.9612 -0.1411 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0840 1.7442 2.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1636 -3.3098 -1.0572 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2026 2.1395 0.7991 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8761 1.5064 -0.7361 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0143 0.5087 -0.8681 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3297 -3.7897 0.0573 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1300 0.2086 1.4345 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4667 2.5687 1.3192 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6218 -1.4159 -1.9003 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3944 3.5495 -0.2309 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 61 1 0 0 0 0 2 29 1 0 0 0 0 2 62 1 0 0 0 0 3 8 1 0 0 0 0 3 10 1 0 0 0 0 3 13 1 0 0 0 0 4 24 2 0 0 0 0 4 27 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 31 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 32 1 0 0 0 0 7 10 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 12 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 14 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 15 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 16 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 15 17 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 18 52 1 0 0 0 0 19 23 2 0 0 0 0 19 53 1 0 0 0 0 20 24 1 0 0 0 0 20 25 1 0 0 0 0 21 27 2 0 0 0 0 21 54 1 0 0 0 0 22 26 2 0 0 0 0 23 26 1 0 0 0 0 23 55 1 0 0 0 0 24 28 1 0 0 0 0 25 29 2 0 0 0 0 25 56 1 0 0 0 0 26 57 1 0 0 0 0 27 58 1 0 0 0 0 28 30 2 0 0 0 0 28 59 1 0 0 0 0 29 30 1 0 0 0 0 30 60 1 0 0 0 0 M END > 75043910 > 1.4 > 2 59 166 21 52 107 30 27 139 146 156 57 96 91 162 127 28 61 148 104 36 20 119 134 43 98 94 3 136 50 150 126 33 118 69 149 81 120 56 40 58 155 92 64 138 97 122 147 125 66 88 129 151 34 86 133 111 46 116 108 141 14 9 55 153 68 84 85 77 78 158 5 145 128 25 152 82 112 31 22 113 37 15 109 159 54 13 6 163 80 143 16 110 90 48 39 65 74 106 105 45 117 137 123 32 164 26 8 142 114 76 154 73 23 93 63 102 75 95 29 79 135 18 41 157 44 47 87 67 131 11 71 70 140 53 17 101 89 38 165 130 124 99 60 121 103 35 42 83 51 7 49 24 144 132 160 72 115 19 100 4 1 10 62 161 12 > 33 1 -0.53 10 0.27 13 0.41 15 0.14 16 -0.14 17 -0.14 18 -0.15 19 -0.15 2 -0.53 21 -0.15 22 0.08 23 -0.15 24 0.31 25 -0.15 26 -0.15 27 0.16 28 -0.15 29 0.08 3 -0.81 30 -0.15 4 -0.62 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 60 0.15 61 0.45 62 0.45 8 0.27 > 8.2 > 9 1 1 donor 1 14 hydrophobe 1 2 donor 1 3 cation 1 4 acceptor 6 16 18 19 22 23 26 rings 6 20 24 25 28 29 30 rings 6 3 5 6 7 8 10 rings 6 4 17 20 21 24 27 rings > 30 > 0 > 2 > 0 > 0 > 0 > 1 > 8 > 0479144600000002 > 76.1128 > 45.703 > 10162869 55 18272643580553281550 10930396 42 18041544949346099504 11135926 11 17603587396994094731 11724838 91 18060419127725890798 11828532 37 17677061264063991994 12664476 115 18410292502698096952 13533116 47 18261680281572916674 13782708 43 18337117756515297974 13914758 101 13551468146902709119 14251752 14 14634869751994510983 15131766 46 17915733396110720352 15183329 4 14405183958631561569 15188451 53 17313101934961380412 15328829 1 16415480480024883553 1577012 14 16845305916519979211 20105231 36 12751241432423712925 20157964 124 18272374161776721346 21315764 268 18335702724332439492 21792934 111 18114184112289559173 21859007 373 17603575310000906733 22956985 138 14781205846595639594 23559900 14 17749682890962306981 23929065 36 17968935289123865837 24771293 8 18411143553956061093 3383291 50 17458072573148632299 4258327 124 14332836166712418226 44880568 143 17845385362370605937 4625314 4 18059860540837023103 4760202 170 18410846647710871861 5104073 3 18262797351090023080 5758199 1 10807933757034145431 5969126 39 18261108539995377933 68570916 9 18131068255657775095 > 595.69 26.51 2.73 1.4 13.4 1.13 0.07 -1.14 -3.91 -4.24 0.53 1.29 0.14 0.96 > 1274.411 > 328 > 2 5 10 $$$$