44140635 -OEChem-05042411293D 84 84 0 1 0 0 0 0 0999 V2000 -4.9861 -1.9643 -1.8471 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4653 -0.1983 0.0132 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1793 -0.6851 1.0137 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9596 -2.8083 -1.8498 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4473 -4.1014 -0.0517 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8459 -2.5496 2.1207 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9490 -1.5453 -0.9529 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7004 -2.4470 -1.1782 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5246 -1.5601 0.4827 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5467 -2.0097 -0.2319 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4437 -0.3455 0.6865 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2372 -2.4248 -2.6407 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2938 -2.8340 0.8307 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0440 0.6529 1.7787 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2790 -2.8376 -0.3072 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2690 1.2781 2.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1975 1.7112 1.1214 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4385 -4.2647 0.1583 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9262 -2.4120 -0.7315 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9078 2.0227 1.3708 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7888 1.0731 0.4445 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2016 4.2873 -1.4270 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2904 3.1006 0.5971 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5444 0.2876 0.0087 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4716 4.6867 -0.0943 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0615 1.3452 2.4166 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0272 3.5421 0.7102 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1835 -3.1813 -0.8120 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3715 3.3483 -1.2094 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3547 1.1495 -0.2618 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5556 2.0278 1.6191 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8416 0.0711 0.8183 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6575 5.5056 -2.2364 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5057 2.0838 -1.6556 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6604 1.2417 -1.4064 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5339 -1.1497 1.2689 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1279 -1.5326 1.4966 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4479 1.4360 -2.5057 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6847 -0.5174 -1.2335 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9916 -3.4813 -0.9605 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7194 -1.4477 1.2109 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8638 -2.0506 0.8143 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3051 -0.9575 -0.4329 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9109 -1.4213 -2.9342 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0441 -2.7274 -3.3158 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4059 -3.1167 -2.8087 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1707 -2.9746 0.1901 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6579 -2.7881 1.8634 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6550 -3.7177 0.7410 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5165 0.0976 2.5571 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7108 -1.3196 -1.7831 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8718 1.8530 1.7303 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9730 1.9514 3.2548 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9162 0.5011 2.8649 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7208 2.2750 0.3469 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0382 -4.9709 -0.5295 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0121 -4.3860 1.1597 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4892 -4.5620 0.2237 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0053 -1.3897 -1.0932 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1510 1.6582 -0.4105 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5682 3.7893 -2.0285 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7764 -0.2822 -0.9030 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9317 3.5971 -0.1301 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2784 5.4008 -0.3078 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2422 5.2328 0.5367 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7098 2.0718 3.1576 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1918 0.8660 1.9528 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5858 0.5655 2.9716 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3357 3.0834 1.4113 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1816 3.7744 -0.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0001 1.7320 0.5877 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0958 1.5199 2.4743 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9070 2.8609 1.3298 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5013 2.4646 1.9606 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8842 0.3569 0.7147 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4101 6.0868 -1.6919 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0918 5.2014 -3.1952 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1896 6.1669 -2.4474 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9860 0.6346 -2.2493 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3066 -1.8574 1.5455 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4148 1.1559 -1.8916 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8071 0.5252 -2.9983 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1132 2.1028 -3.3075 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7794 -3.3437 -1.9088 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 51 1 0 0 0 0 2 11 2 0 0 0 0 3 24 1 0 0 0 0 3 37 1 0 0 0 0 4 28 1 0 0 0 0 4 84 1 0 0 0 0 5 28 2 0 0 0 0 6 37 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 39 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 40 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 41 1 0 0 0 0 10 15 1 0 0 0 0 10 42 1 0 0 0 0 10 43 1 0 0 0 0 11 14 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 12 46 1 0 0 0 0 13 47 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 50 1 0 0 0 0 15 18 1 0 0 0 0 15 19 2 0 0 0 0 16 52 1 0 0 0 0 16 53 1 0 0 0 0 16 54 1 0 0 0 0 17 20 2 0 0 0 0 17 55 1 0 0 0 0 18 56 1 0 0 0 0 18 57 1 0 0 0 0 18 58 1 0 0 0 0 19 28 1 0 0 0 0 19 59 1 0 0 0 0 20 23 1 0 0 0 0 20 26 1 0 0 0 0 21 24 1 0 0 0 0 21 31 1 0 0 0 0 21 32 1 0 0 0 0 21 60 1 0 0 0 0 22 25 1 0 0 0 0 22 29 1 0 0 0 0 22 33 1 0 0 0 0 22 61 1 0 0 0 0 23 27 2 0 0 0 0 23 63 1 0 0 0 0 24 30 1 0 0 0 0 24 62 1 0 0 0 0 25 27 1 0 0 0 0 25 64 1 0 0 0 0 25 65 1 0 0 0 0 26 66 1 0 0 0 0 26 67 1 0 0 0 0 26 68 1 0 0 0 0 27 69 1 0 0 0 0 29 34 2 0 0 0 0 29 70 1 0 0 0 0 30 35 2 0 0 0 0 30 71 1 0 0 0 0 31 72 1 0 0 0 0 31 73 1 0 0 0 0 31 74 1 0 0 0 0 32 36 2 0 0 0 0 32 75 1 0 0 0 0 33 76 1 0 0 0 0 33 77 1 0 0 0 0 33 78 1 0 0 0 0 34 35 1 0 0 0 0 34 38 1 0 0 0 0 35 79 1 0 0 0 0 36 37 1 0 0 0 0 36 80 1 0 0 0 0 38 81 1 0 0 0 0 38 82 1 0 0 0 0 38 83 1 0 0 0 0 M END > 44140635 > 1.6 > 1 45 154 35 207 188 208 96 170 72 36 95 172 137 197 3 162 185 201 2 114 179 126 146 109 205 142 98 12 131 135 63 163 5 173 102 40 117 161 160 110 198 124 184 52 204 21 206 171 119 183 75 138 65 112 51 121 50 80 48 149 30 17 42 107 46 193 136 128 199 83 25 132 84 168 79 10 58 196 24 158 14 94 60 194 64 164 91 26 89 105 54 13 130 191 177 165 31 144 104 125 145 66 159 32 39 67 111 77 99 195 88 33 115 34 186 134 93 106 29 9 152 181 61 44 140 166 180 202 151 147 178 116 4 187 76 150 143 190 8 156 127 20 167 203 28 113 11 148 182 169 47 43 27 192 122 37 176 38 57 100 101 82 129 120 200 49 175 71 123 55 155 108 70 97 69 157 133 174 56 16 59 18 86 19 139 153 141 92 23 78 53 41 74 90 118 62 103 15 73 6 87 85 22 81 68 7 189 > 43 1 -0.68 10 0.14 11 0.45 14 0.2 15 -0.28 17 -0.29 18 0.14 19 -0.14 2 -0.57 20 -0.14 21 0.14 22 0.14 23 -0.15 24 0.42 25 0.14 26 0.14 27 -0.29 28 0.71 29 -0.29 3 -0.43 30 -0.29 32 -0.29 34 -0.14 35 -0.15 36 -0.14 37 0.71 38 0.14 4 -0.65 5 -0.57 51 0.4 55 0.15 59 0.15 6 -0.57 63 0.15 69 0.15 7 0.28 70 0.15 71 0.15 75 0.15 79 0.15 80 0.15 84 0.5 9 0.06 > 14.6 > 16 1 1 acceptor 1 1 donor 1 12 hydrophobe 1 13 hydrophobe 1 16 hydrophobe 1 18 hydrophobe 1 2 acceptor 1 26 hydrophobe 1 33 hydrophobe 1 38 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 3 4 5 28 anion 4 22 25 27 29 hydrophobe 6 3 21 24 32 36 37 rings > 38 > 7 > 0 > 5 > 0 > 0 > 1 > 7 > 02A1885B00000001 > 79.1836 > 81.295 > 10439779 11 18196938979106757532 10815517 723 18413670206222858702 10939801 23 18267585896085987440 12422481 6 18335978675474967750 13165053 182 11741827129392848234 13561361 72 18267867177519598722 14026016 164 18408884061950303160 14040221 299 17561085787321453676 14394314 77 18412263964831493625 15406563 185 17986691440134795908 15419008 145 18265321825777695362 16067690 210 18187362078220920050 16112460 7 18193841663621095588 21133410 171 16696358576909168015 21458453 9 16558458811547669984 21716022 299 15832493207398709327 354706 109 17544453281138113185 373842 8 18265049146270857909 437795 96 17758676650610406844 4394409 98 18410285909759793693 50080093 196 18408885118201736459 50677037 204 18343584014863719047 6371009 1 18268709596826941935 9982175 49 18264774426972372452 > 746.81 15.14 6.92 2.44 4.58 3.86 -0.37 -5.06 10.28 0.31 -3.05 -0.61 0.78 -3.34 > 1489.638 > 440.1 > 2 5 10 $$$$