52936713 -OEChem-04192406563D 63 66 0 1 0 0 0 0 0999 V2000 -0.5396 3.0044 -2.5474 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8381 -0.0323 -0.9832 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8152 1.4931 -0.6691 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3113 -0.1102 -2.4251 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1725 2.1216 -1.6804 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3410 1.6047 0.7878 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7561 0.9749 -2.5003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1118 -0.5846 0.0672 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3766 0.3125 1.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2181 -0.6086 -0.8586 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2195 0.1669 2.2528 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6631 -1.9415 -0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1923 0.0961 0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4263 1.1098 2.2808 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5486 -1.7382 -1.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0107 -3.0012 0.6027 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8611 -2.1727 -0.6806 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3437 0.9438 1.0651 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2769 -0.2250 1.3664 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0234 1.0792 -0.5253 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5137 -4.2921 0.5343 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3854 -3.4634 -0.7490 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5493 1.8827 1.1485 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7118 -4.5231 -0.1415 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1925 0.4372 2.1843 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9390 1.7414 0.2924 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0236 1.4204 1.6473 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4814 1.6985 -0.0488 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6977 2.6056 0.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7569 2.0306 -0.7849 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1036 0.1281 -3.1481 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1022 -1.0845 -2.7035 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9615 2.7105 -1.2022 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1815 1.7031 1.4815 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3035 2.4774 0.9262 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9656 1.2508 -3.5385 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6884 0.6264 -2.0466 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5985 0.3579 3.1367 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5798 -0.8631 2.3579 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1010 3.3710 -3.1805 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9980 0.9113 3.1961 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0897 2.1513 2.3496 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8495 -2.2815 -2.1326 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5440 -2.1633 -1.4162 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9423 -2.8394 1.1388 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4082 -1.3619 -1.1524 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7976 1.1577 0.1405 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6905 -0.0950 1.0089 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6390 -0.9898 1.8015 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9755 1.3362 -1.5809 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0101 -5.1169 1.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3196 -3.6430 -1.2731 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1015 1.6882 2.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2039 2.9229 1.1899 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1207 -5.5279 -0.1941 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2584 0.1872 3.2391 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5871 2.5059 -0.1259 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7367 1.9357 2.2839 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8154 0.6558 -0.1042 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9412 1.9157 -0.9776 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2783 2.3892 0.9498 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4003 3.6587 0.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3496 2.4585 -0.8194 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 8 1 0 0 0 0 2 10 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 30 1 0 0 0 0 4 7 1 0 0 0 0 4 31 1 0 0 0 0 4 32 1 0 0 0 0 5 7 1 0 0 0 0 5 33 1 0 0 0 0 6 9 1 0 0 0 0 6 34 1 0 0 0 0 6 35 1 0 0 0 0 7 36 1 0 0 0 0 7 37 1 0 0 0 0 8 9 2 0 0 0 0 8 12 1 0 0 0 0 9 11 1 0 0 0 0 10 13 1 0 0 0 0 10 15 2 0 0 0 0 11 14 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 19 2 0 0 0 0 13 20 1 0 0 0 0 14 18 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 21 1 0 0 0 0 16 45 1 0 0 0 0 17 22 2 0 0 0 0 17 46 1 0 0 0 0 18 23 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 20 26 2 0 0 0 0 20 50 1 0 0 0 0 21 24 2 0 0 0 0 21 51 1 0 0 0 0 22 24 1 0 0 0 0 22 52 1 0 0 0 0 23 28 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 24 55 1 0 0 0 0 25 27 2 0 0 0 0 25 56 1 0 0 0 0 26 27 1 0 0 0 0 26 57 1 0 0 0 0 27 58 1 0 0 0 0 28 29 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 29 61 1 0 0 0 0 29 62 1 0 0 0 0 29 63 1 0 0 0 0 M END > 52936713 > 1 > 1 36 61 41 16 34 22 38 10 63 13 53 56 49 29 58 19 46 40 31 24 54 17 45 28 66 23 57 52 47 50 51 37 27 39 62 8 15 20 42 2 59 30 44 43 55 35 18 11 64 32 12 25 60 5 14 3 21 48 26 9 65 7 33 6 4 > 34 1 -0.68 10 -0.17 11 0.14 12 0.03 13 0.03 15 -0.3 16 -0.15 17 -0.15 19 -0.15 2 0.28 20 -0.15 21 -0.15 22 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 40 0.4 43 0.15 44 0.15 45 0.15 46 0.15 49 0.15 5 0.28 50 0.15 51 0.15 52 0.15 55 0.15 56 0.15 57 0.15 58 0.15 6 0.14 8 -0.17 9 -0.28 > 8.8 > 9 1 1 acceptor 1 1 donor 1 15 hydrophobe 1 29 hydrophobe 5 11 14 18 23 28 hydrophobe 5 2 3 4 5 7 rings 5 2 3 6 8 9 rings 6 12 16 17 21 22 24 rings 6 13 19 20 25 26 27 rings > 29 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 0327C00900000001 > 87.7994 > 46.175 > 10165383 225 18412544332123009256 107951 10 18129947896401110462 10906281 52 17605249845136366141 11115154 58 16825859176251066742 11578080 2 18266737974614828093 11763715 3 15142366798483611776 1200032 147 16628870334210941337 12058002 1 17752520635578518248 12156800 1 17829641648387520902 12160290 23 17619586566234928570 12422481 6 18040149604813271156 12714826 92 17616532857177266903 12788726 201 17123073554459064802 13140716 1 18409728430767175347 133893 2 17624087721693377014 13757389 114 18192719058138648972 14790565 3 18413106195201986384 14840074 17 17895470436055387132 14955137 171 18187659032180863953 15775530 1 17755562868050813965 20691752 17 18334005077783431286 22182313 1 17897156923540986477 229495 10 18125425428481619164 23419403 2 17905595615207307261 23559900 14 17751937821611783871 3411729 13 18131076978546566201 4058900 60 18340780268966212568 458136 41 18340761572694088946 563151 40 18200598106538711366 57527293 21 17749377170314845378 > 590.94 9.15 4.47 2.35 5.38 6.23 0.5 -9.87 -3.72 4.22 0.4 -0.62 -1.24 0.07 > 1269.441 > 329.2 > 2 5 10 $$$$