107670 -OEChem-03282418153D 100103 0 1 0 0 0 0 0999 V2000 -1.1864 -3.8606 1.4696 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3073 1.2130 -2.3052 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7822 2.4406 0.6950 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4302 -0.2304 -2.5288 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0330 2.5548 1.6172 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1695 -4.7004 2.1523 O 0 5 0 0 0 0 0 0 0 0 0 0 0.0748 -4.5258 1.1459 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0506 -2.5078 2.0073 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6345 2.2535 -0.0392 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2859 -1.9288 -1.1325 N 0 3 0 0 0 0 0 0 0 0 0 0 0.6140 1.3678 0.0541 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9590 1.9475 0.5512 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9507 0.8655 1.0067 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2388 -0.0968 -0.1947 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2525 -1.2388 0.2034 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1300 2.6991 -0.2309 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8800 0.4648 -1.1673 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9274 -0.6238 -0.8504 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5681 -0.5937 0.7539 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5409 3.0206 1.5556 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2455 1.4676 1.5863 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2321 3.5900 0.9797 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2986 0.4015 1.9006 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6151 -2.1638 -0.9961 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1367 0.5375 1.1314 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6305 2.5995 -0.4657 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4297 0.0511 -0.3525 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6499 -2.1722 1.2878 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4420 -1.4833 -2.0784 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7280 -0.9137 -1.4959 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3575 3.9435 -0.2567 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9064 2.0882 -1.8844 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8740 3.8447 -0.4254 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4954 2.8225 0.5116 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4272 1.2557 0.6421 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5056 -0.0570 -0.1306 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1339 -0.6865 -0.3361 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9293 -2.6190 -1.3319 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8721 -1.6208 -2.5175 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2244 -2.9180 -0.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2660 -2.8958 0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9178 -3.5921 -0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4315 2.4825 -0.2885 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4905 0.2932 1.8178 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7191 0.5144 -0.9708 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3224 3.1857 -1.1077 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0307 -0.0644 -1.4597 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1774 -1.1332 -1.7876 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4635 -1.3703 -0.1981 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1842 -1.3994 1.1803 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3689 2.5940 2.5502 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3009 3.8018 1.6581 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0064 1.9991 2.5152 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3580 4.6351 0.6764 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5223 3.5554 1.7730 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9692 -0.1609 2.7830 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2420 0.8859 2.1827 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1972 -3.0189 -0.6235 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7169 -2.6027 -1.4434 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4602 1.1420 1.9843 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4761 -0.2721 1.5347 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0288 0.0621 0.7085 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0645 1.8811 0.2317 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3772 0.4057 0.0737 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9534 0.9428 -0.7715 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3209 -1.6377 2.1817 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7918 -2.7337 0.9046 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3892 -2.9123 1.6172 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8636 -0.6954 -2.5756 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6875 -2.2050 -2.8672 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3678 -1.7305 -1.1414 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4218 0.5897 -3.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1773 4.3366 0.7485 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9697 4.6915 -0.9596 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5739 2.8190 1.1136 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9770 2.0005 -2.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5186 1.0872 -2.0534 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4774 2.7549 -2.6402 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1440 3.6429 -1.4663 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3229 4.8149 -0.1779 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2476 0.1261 -2.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9641 2.5733 -0.9452 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0293 1.0804 1.6474 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4326 1.6760 0.7542 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9941 0.1724 -1.0821 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1740 -0.7134 0.4355 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4419 -0.0223 -0.8654 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7317 -0.9179 0.6532 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3117 -1.9455 -1.9385 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0976 -3.5445 -1.8949 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9307 -1.3654 -2.4331 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7789 -2.5224 -3.1317 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2979 -0.8028 -2.9620 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0891 -3.9069 -0.8763 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2619 -2.6067 -0.5798 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9939 -2.9422 0.6414 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9137 -3.5060 0.6467 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0776 -1.9608 0.5444 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0270 -4.5674 -0.6006 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2197 -2.9869 -0.7032 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 7 2 0 0 0 0 1 8 2 0 0 0 0 1 42 1 0 0 0 0 2 17 1 0 0 0 0 2 72 1 0 0 0 0 3 21 1 0 0 0 0 3 75 1 0 0 0 0 4 30 1 0 0 0 0 4 81 1 0 0 0 0 5 34 2 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 9 82 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 11 25 1 0 0 0 0 12 13 1 0 0 0 0 12 20 1 0 0 0 0 12 43 1 0 0 0 0 13 14 1 0 0 0 0 13 21 1 0 0 0 0 13 44 1 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 14 45 1 0 0 0 0 15 19 1 0 0 0 0 15 24 1 0 0 0 0 15 28 1 0 0 0 0 16 22 1 0 0 0 0 16 26 1 0 0 0 0 16 46 1 0 0 0 0 17 18 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 23 1 0 0 0 0 19 27 1 0 0 0 0 19 50 1 0 0 0 0 20 22 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 23 1 0 0 0 0 21 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 29 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 26 31 1 0 0 0 0 26 32 1 0 0 0 0 26 63 1 0 0 0 0 27 30 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 28 68 1 0 0 0 0 29 30 1 0 0 0 0 29 69 1 0 0 0 0 29 70 1 0 0 0 0 30 71 1 0 0 0 0 31 33 1 0 0 0 0 31 73 1 0 0 0 0 31 74 1 0 0 0 0 32 76 1 0 0 0 0 32 77 1 0 0 0 0 32 78 1 0 0 0 0 33 34 1 0 0 0 0 33 79 1 0 0 0 0 33 80 1 0 0 0 0 35 36 1 0 0 0 0 35 83 1 0 0 0 0 35 84 1 0 0 0 0 36 37 1 0 0 0 0 36 85 1 0 0 0 0 36 86 1 0 0 0 0 37 87 1 0 0 0 0 37 88 1 0 0 0 0 38 41 1 0 0 0 0 38 89 1 0 0 0 0 38 90 1 0 0 0 0 39 91 1 0 0 0 0 39 92 1 0 0 0 0 39 93 1 0 0 0 0 40 94 1 0 0 0 0 40 95 1 0 0 0 0 40 96 1 0 0 0 0 41 42 1 0 0 0 0 41 97 1 0 0 0 0 41 98 1 0 0 0 0 42 99 1 0 0 0 0 42100 1 0 0 0 0 M CHG 2 6 -1 10 1 M END > 107670 > 1.4 > 3 52 147 93 43 141 133 36 82 68 161 16 156 12 91 151 58 130 42 112 143 84 135 117 104 153 87 121 106 159 79 18 90 70 115 21 138 56 137 34 122 46 57 99 24 60 125 95 116 44 123 64 152 78 15 154 85 51 111 72 132 127 124 4 101 61 157 102 86 27 62 128 134 29 81 73 148 67 45 105 155 136 108 65 97 2 49 31 5 96 53 80 25 129 47 75 92 120 114 145 63 119 7 150 71 118 74 139 50 144 10 140 160 48 32 9 77 113 88 11 13 6 158 76 41 19 89 33 55 131 69 30 83 162 54 107 38 100 40 22 110 109 126 23 1 142 146 37 35 98 8 59 94 17 28 149 66 14 26 20 103 39 > 25 1 1.34 10 -1.01 17 0.28 2 -0.68 21 0.28 3 -0.68 30 0.28 33 0.06 34 0.57 35 0.3 37 0.5 38 0.5 39 0.5 4 -0.68 40 0.5 42 0.11 5 -0.57 6 -0.82 7 -0.82 72 0.4 75 0.4 8 -0.82 81 0.4 82 0.37 9 -0.73 > 15.2 > 18 1 10 cation 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 32 hydrophobe 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 donor 4 1 6 7 8 anion 5 11 12 16 20 22 rings 6 11 12 13 14 17 18 rings 6 13 14 15 19 21 23 rings 6 15 19 24 27 29 30 rings > 42 > 11 > 0 > 0 > 0 > 0 > 1 > 2 > 0001A49600000003 > 140.7835 > 91.54 > 10190108 129 18334586716167790209 10581848 31 18411986831929283069 10815517 723 18408039611334919541 10864689 126 17981324495702989965 12128747 34 18271802453677952510 12422481 6 17346592002101922469 12788726 201 18335417954884295306 13165053 182 17389694056786898844 13383665 225 18335993077545115372 13782708 43 18060132145915661813 13811026 1 18273208716729472151 13947930 73 17533509087126368499 140371 6 18048309243891193673 144659 178 18263078971526188773 15001296 14 18335692854428957035 15183329 4 17967245429608527423 15351339 4 18335969875662212507 15361156 5 18340770458918095126 15406563 185 18343578547122620210 15781502 409 18054516802719861022 15927050 60 18124023543325795381 16112460 7 18338229375834995795 17627616 140 18118674432157586347 18608769 82 18271805684263765172 23516275 137 17758703060717427235 3383291 50 18262517117496725835 437795 70 18413392037854364699 4435113 14 17988372485548626294 5265222 85 18261967249327547804 > 817.14 17.13 5.97 2.07 1.76 1.86 0.48 4.42 5.71 -7.58 -2.16 1.36 0.92 0.73 > 1663.798 > 479.8 > 2 5 10 $$$$