138388121 -OEChem-03242319403D 77 80 0 1 0 0 0 0 0999 V2000 7.4381 0.5728 0.8757 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2084 0.5155 0.1649 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6822 0.3423 0.5247 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9262 0.5628 -0.9455 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9361 -0.8509 0.4449 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0593 -0.8243 -0.2391 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1030 -0.7098 -0.9117 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3574 -0.0250 -0.9099 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8726 1.6621 0.4516 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6297 1.4265 0.2928 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8430 1.6003 1.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4801 -0.7619 0.2767 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3027 -1.9899 -0.3786 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8044 -2.1288 -0.1052 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8797 -1.8420 -1.5383 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2651 -1.2576 -1.8157 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0531 0.3712 1.1527 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3681 0.9463 -1.3194 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3551 1.7063 0.9183 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4761 0.9220 -1.3234 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6277 1.3430 -2.2427 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1793 -2.0893 0.6171 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8692 0.2583 -1.2782 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4697 2.1607 -0.4198 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4359 0.1323 0.1396 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7910 -0.5856 0.1954 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4491 -0.6854 1.5847 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6078 -1.4922 2.5739 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6949 0.7204 2.1406 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6347 0.0398 1.5833 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7583 -1.0981 1.5036 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5583 -0.3889 0.1091 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0428 2.2381 1.3702 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2177 2.3015 -0.3654 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0079 0.9453 1.2043 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0790 2.4175 0.2442 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6145 1.3765 2.1245 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4069 2.5844 0.8652 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7299 -0.5530 -0.7708 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7645 -2.9500 -0.1257 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4791 -1.8342 -1.4493 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6615 -2.5001 0.9179 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4068 -2.9002 -0.7732 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4145 -2.1864 -2.4671 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9657 -2.6848 -0.8437 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3590 -0.9914 -2.8752 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0412 -1.9977 -1.5947 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9654 0.0933 2.2107 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8078 0.3015 -2.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4099 0.9276 -1.6502 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0162 1.9702 -1.4807 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6150 2.0988 -0.0725 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7418 2.4495 1.6274 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3229 1.2475 -2.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1339 2.3127 -2.2623 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4438 1.5393 -2.3589 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9356 0.7932 -3.1385 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8947 -2.4416 1.6141 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2687 -1.9795 0.5974 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9323 -2.8690 -0.1093 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5617 0.8803 -1.8616 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8625 -0.7174 -1.7739 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3250 1.9242 0.6386 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7234 2.8864 -0.7491 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4174 2.7062 -0.5115 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7652 1.2545 1.4871 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5611 1.1272 0.5733 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7228 -0.4100 0.7684 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6671 -1.5998 -0.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4864 -0.0744 -0.4832 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4174 -1.1868 1.4636 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1494 -1.6251 3.5167 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3866 -2.4869 2.1731 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6588 -0.9983 2.8054 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7660 1.2271 2.4205 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2271 1.3448 1.4154 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3142 0.6636 3.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 66 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 11 1 0 0 0 0 2 18 1 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 3 30 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 4 21 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 5 31 1 0 0 0 0 6 7 2 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 8 20 1 0 0 0 0 8 32 1 0 0 0 0 9 10 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 19 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 17 1 0 0 0 0 12 22 1 0 0 0 0 12 39 1 0 0 0 0 13 14 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 16 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 19 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 23 1 0 0 0 0 20 24 1 0 0 0 0 20 54 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 23 25 1 0 0 0 0 23 61 1 0 0 0 0 23 62 1 0 0 0 0 24 63 1 0 0 0 0 24 64 1 0 0 0 0 24 65 1 0 0 0 0 25 26 1 0 0 0 0 25 67 1 0 0 0 0 25 68 1 0 0 0 0 26 27 1 0 0 0 0 26 69 1 0 0 0 0 26 70 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 71 1 0 0 0 0 28 72 1 0 0 0 0 28 73 1 0 0 0 0 28 74 1 0 0 0 0 29 75 1 0 0 0 0 29 76 1 0 0 0 0 29 77 1 0 0 0 0 M END > 138388121 > 0.8 > 12 35 97 56 18 133 63 170 175 33 113 169 84 31 45 146 181 38 76 73 120 51 24 180 61 9 28 86 110 17 135 39 119 87 171 93 7 90 41 4 57 148 160 49 172 37 106 165 174 114 34 176 126 177 60 92 8 159 16 89 158 48 3 153 100 109 138 145 64 29 6 116 164 94 139 137 26 42 95 127 104 36 152 142 130 162 149 69 99 43 108 44 105 59 1 124 173 11 151 143 77 72 54 55 136 15 81 23 83 144 111 167 125 91 65 5 103 101 117 80 163 40 13 85 154 140 166 156 10 157 79 178 2 52 88 123 50 147 53 78 98 62 70 150 14 66 58 182 141 122 25 19 67 96 168 107 74 112 161 128 129 20 30 75 179 118 27 47 21 102 71 131 155 68 134 115 46 82 22 121 132 32 > 9 1 -0.68 14 0.14 15 0.14 17 0.28 3 0.14 4 0.14 6 -0.28 66 0.4 7 -0.28 > 7.2 > 9 1 1 acceptor 1 1 donor 1 24 hydrophobe 3 27 28 29 hydrophobe 5 20 23 25 26 27 hydrophobe 5 4 7 8 15 16 rings 6 2 3 5 6 13 14 rings 6 2 5 11 12 17 19 rings 6 3 4 6 7 9 10 rings > 29 > 5 > 3 > 0 > 0 > 0 > 1 > -1 > 083FA2990000000C > 83.2187 > 45.778 > 10 15 18334572477290991377 10674148 151 16343706552166678840 10906281 52 17274825808720363572 11135609 12 18040437719508858178 11181472 205 14764360340504797394 11497681 19 14779534665592683120 11578080 2 16628248160879907810 11646440 116 18272087205936535608 11963148 33 16805312301835595619 12236239 1 17203600497718838142 12730499 353 18409445865416968698 12788726 201 16845569786272912032 13782708 43 16877657946486874219 13914758 101 13398634948072676998 14028597 1 17489872596327683459 14068700 675 16225770744527561413 14251764 18 17561075934666249485 14341114 176 18410291415316925725 14790565 3 18201712912792922228 14849402 71 17916861460311737713 14856354 85 16774071904495025733 14955137 171 18261110798562820861 15183329 4 17489577978697954836 15196674 1 18271227396965993982 15238133 3 16128650864311546874 15461852 350 15140958439994479970 15475509 8 16415214385246873600 15510800 12 16733282204974491699 16728433 281 13038647144426527059 17349148 13 12468634980574413548 18335252 98 17822013112381057250 19611394 137 18113902693047131761 20028762 73 13479123588561625392 20105231 36 18413113840539451718 21267235 1 18342737369889136590 21424621 283 14764633006123931295 21521721 280 18201715193594240368 21623969 137 18409168805307701987 21756936 100 16487253288430537901 21781051 124 18114756979396527538 21781055 127 16486983886649483882 22122407 14 17131839823803285627 22149856 69 18336557023002384937 23522609 53 17774449420190025185 23559900 14 18058430115976574896 23576562 1 10375286926520249907 2747138 104 17967533467068159509 2838139 119 13039183689737812283 3009799 131 9727636111389503965 3178227 256 18413390942589919936 335352 9 18272075077718752342 3383291 50 17167870790081629091 350125 39 18341601595593939756 392239 28 18202283632753248817 397830 11 17603865671502608309 4073 2 18115023001069831529 4093350 32 15769783429207080198 4340502 62 18333731320841703018 465052 167 17821450166068345629 5104073 3 18265331716559382697 5385378 56 17346323665335354607 6009941 240 18041555833436753597 999808 66 18259703393898943027 > 590.94 19.37 2.13 1.92 15.2 0.28 0.17 2.59 14.45 -1.27 -0.01 3.12 0.1 1.37 > 1223.819 > 337.6 > 2 5 10 $$$$