56589232 -OEChem-03292406033D 83 86 0 1 0 0 0 0 0999 V2000 4.6095 0.0347 -0.8087 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9248 2.9656 -0.6258 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6359 -0.1593 0.3976 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6202 1.7773 1.3318 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5031 3.5529 -0.8757 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6293 -0.6793 0.4967 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4009 2.3613 1.1169 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2771 0.7128 -0.8159 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0854 1.0662 -1.7051 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5336 0.4020 -1.6809 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9526 -0.4786 0.0697 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2300 1.1862 -0.9443 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3685 -1.1985 -0.1275 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9526 -1.3360 0.3723 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3661 -1.2809 1.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4727 0.0504 0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6215 1.8591 0.1109 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0328 1.5620 -2.5406 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4186 2.5171 -0.2164 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3472 -1.7567 1.4549 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8010 -1.1521 0.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2213 -2.6320 1.7442 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1039 -0.1434 2.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1102 -3.1003 0.7735 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8792 2.8814 -0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0688 -3.0880 -0.1539 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4077 -3.3985 0.4686 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9405 -2.8144 -1.4638 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5061 -3.6934 -0.5563 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2720 4.1308 0.1293 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4551 -2.7092 -1.7188 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0965 -2.7558 -2.4183 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7735 2.5551 1.5247 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6720 1.4693 1.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2953 1.6108 -0.2324 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8835 0.3186 1.7669 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1302 0.6019 -0.7127 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7183 -0.6903 1.2867 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3418 -0.5488 0.0469 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9651 0.2689 -2.4534 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2456 1.9875 -2.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3236 -0.4410 -2.3553 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0233 1.0990 -1.7016 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5549 -2.0099 -0.8438 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7562 -2.2395 0.9340 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7227 1.1557 -3.2922 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2441 2.0740 -3.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6472 2.2769 -1.9846 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0397 3.3360 -0.7843 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0561 2.5132 0.7714 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1441 -1.8200 2.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5463 -1.4887 2.0341 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0108 -1.9263 -0.2677 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9784 -0.1771 0.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5370 -1.2616 1.2839 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2444 -3.4686 1.0367 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3039 -2.7045 2.3369 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0488 -2.7812 2.4487 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1977 0.8430 1.5582 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1167 -0.2140 2.4925 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8378 -0.1787 2.8392 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0002 -3.4125 0.2145 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0316 -3.8729 1.5392 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7138 -2.5513 1.0936 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3202 -4.2677 1.1313 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0433 -2.6163 -1.8814 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3860 -4.7148 -0.9395 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4864 -3.6506 -0.0685 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8080 1.8042 1.7250 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4929 4.9378 -0.5742 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1631 3.9375 0.7341 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4327 4.4351 0.7618 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6381 -1.6942 -1.3445 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2507 -2.9314 -2.4387 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9947 -1.8703 -3.0562 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0470 -3.6324 -3.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1217 3.5355 1.1785 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7913 2.5800 2.6202 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1418 2.5025 -0.8340 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4005 0.1946 2.7326 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6151 0.7117 -1.6783 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8804 -1.5878 1.8765 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9898 -1.3356 -0.3278 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 13 1 0 0 0 0 2 17 1 0 0 0 0 2 30 1 0 0 0 0 3 16 2 0 0 0 0 4 17 2 0 0 0 0 5 25 2 0 0 0 0 6 11 1 0 0 0 0 6 16 1 0 0 0 0 6 20 1 0 0 0 0 7 25 1 0 0 0 0 7 33 1 0 0 0 0 7 69 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 17 1 0 0 0 0 9 12 1 0 0 0 0 9 40 1 0 0 0 0 9 41 1 0 0 0 0 10 18 1 0 0 0 0 10 42 1 0 0 0 0 11 14 2 0 0 0 0 12 16 1 0 0 0 0 12 19 1 0 0 0 0 12 43 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 44 1 0 0 0 0 14 45 1 0 0 0 0 15 21 1 0 0 0 0 15 22 1 0 0 0 0 15 23 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 25 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 24 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 23 59 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 24 26 1 0 0 0 0 24 62 1 0 0 0 0 24 63 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 27 29 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 28 32 1 0 0 0 0 28 66 1 0 0 0 0 29 31 1 0 0 0 0 29 67 1 0 0 0 0 29 68 1 0 0 0 0 30 70 1 0 0 0 0 30 71 1 0 0 0 0 30 72 1 0 0 0 0 31 32 1 0 0 0 0 31 73 1 0 0 0 0 31 74 1 0 0 0 0 32 75 1 0 0 0 0 32 76 1 0 0 0 0 33 34 1 0 0 0 0 33 77 1 0 0 0 0 33 78 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 35 37 1 0 0 0 0 35 79 1 0 0 0 0 36 38 2 0 0 0 0 36 80 1 0 0 0 0 37 39 2 0 0 0 0 37 81 1 0 0 0 0 38 39 1 0 0 0 0 38 82 1 0 0 0 0 39 83 1 0 0 0 0 M END > 56589232 > 1.2 > 4 23 146 74 88 83 67 114 86 93 79 70 151 107 62 58 152 27 33 158 125 120 49 75 43 121 91 18 73 163 168 104 46 12 20 161 164 110 69 105 78 141 56 1 165 72 132 95 22 167 149 139 53 101 48 169 15 77 143 129 29 137 96 153 166 111 122 136 128 34 71 39 9 109 76 130 66 59 24 16 2 162 103 118 98 106 140 159 81 19 42 41 126 87 80 90 142 52 64 37 150 82 123 112 124 116 61 94 8 50 13 100 148 119 135 89 44 57 26 54 35 115 38 51 17 147 36 92 117 32 84 160 144 68 45 28 97 3 127 133 55 11 155 14 102 21 108 99 31 134 145 25 10 47 157 138 65 5 7 85 131 6 63 113 154 40 60 156 30 > 39 1 -0.56 10 0.28 11 -0.03 12 0.06 13 0.42 14 -0.29 16 0.57 17 0.66 19 0.06 2 -0.43 20 0.3 24 0.14 25 0.57 26 -0.28 27 0.14 28 -0.29 3 -0.57 30 0.28 32 0.14 33 0.44 34 -0.14 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.57 45 0.15 5 -0.57 6 -0.47 66 0.15 69 0.37 7 -0.73 79 0.15 8 0.2 80 0.15 81 0.15 82 0.15 83 0.15 > 13 > 10 1 1 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 4 15 21 22 23 hydrophobe 6 1 8 10 11 13 14 rings 6 26 27 28 29 31 32 rings 6 34 35 36 37 38 39 rings 6 6 8 9 11 12 16 rings > 39 > 4 > 0 > 0 > 0 > 0 > 1 > 4 > 035F7BB000000004 > 94.9811 > 50.768 > 10675989 125 17329434355337128717 1100329 8 18409725170785874243 11488393 25 17698740107613075807 11578080 2 17273687848645593954 12422481 6 18411136892198203078 12788726 201 18340781415168462399 13140716 1 18335983172332191410 14117953 113 18337669690605404189 14955137 171 18190178984462307762 15001296 14 18337670948988233713 15021287 119 17967253087318418582 15131766 46 16155990324584898190 15297060 5 17775002346217045203 15420108 30 17979914908652556777 15968369 153 18342180019882096483 16112460 7 18410008857976833840 19311894 1 18341326808040019383 20028762 73 18341613676888751847 21033648 29 17843099438693575648 23559900 14 17703246086656752062 25147074 1 18261397788751682446 25223398 141 18188483571570866501 350125 39 18261114045631702248 392239 28 18271533013780205305 4403749 210 18265039259035310912 460360 51 18116144648352285747 563151 97 17758964005814389244 6086070 43 17845380014819421768 6371009 1 18411415069029810145 9896288 288 17767119800980393272 > 763.29 13.78 4.89 1.92 1.25 0.03 0.46 -0.74 -3.82 1.79 0.53 -0.59 -0.38 -2.91 > 1615.052 > 422.3 > 2 5 10 $$$$