53377399 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 16 16 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 17 17 18 18 22 23 23 24 24 25 25 26 26 27 27 28 16 19 21 10 17 20 44 20 22 19 21 43 21 22 45 10 13 14 15 11 29 12 30 31 16 18 33 34 35 36 37 38 32 39 40 17 41 42 19 20 23 24 25 26 46 27 47 28 48 28 49 50 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 10 3 9 11 29 3 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 1.094 -1.7267 5.0198 1.858 -0.1278 -3.2106 -1.0078 -3.3274 6.4018 5.0552 3.8965 2.6226 6.5098 7.5407 6.5493 2.6482 3.8936 1.2907 0.3597 0.9201 -1.9872 -3.86 -5.3426 -5.9885 -6.0895 -7.3813 -7.4822 -8.1282 4.9501 4.0364 3.7976 6.3246 6.323 5.8083 7.5143 7.4437 7.5523 8.5187 5.9275 7.5827 4.0416 3.8739 -1.3816 1.5882 -3.9818 -5.425 -5.6322 -7.8844 -8.0642 -9.2125 2.0427 3.0518 1.4161 -2.4003 -2.3677 -1.139 0.5372 1.0685 -0.5422 0.0359 -0.7303 0.031 -2.0054 0.2736 -0.4935 1.3662 2.1375 -0.4415 0.551 -1.7839 1.4965 -0.1654 -0.2464 -1.1293 0.5598 -1.2062 0.4831 -0.3999 0.0013 -0.8367 -1.7261 0.4967 -2.0918 -2.6648 -2.4007 0.2968 1.3086 -0.1619 -1.2324 -0.7267 2.2755 3.12 -0.4077 -3.3123 1.8059 -1.7629 1.2321 -1.8933 1.1038 -0.461 -0.4959 0.9363 -0.1159 1.2991 0.1936 -0.5051 -0.0182 0.2728 -0.1178 -0.5282 0.141 -0.0276 -0.5854 -0.7572 1.4143 -0.3735 -0.6525 0.1486 -0.0755 0.5197 0.3618 -0.135 -0.1434 -1.0088 0.7155 -1.0153 0.709 -0.1564 -1.6222 1.22 -0.3028 1.8244 -1.6617 -0.0643 -0.3934 -1.8486 -0.3984 -0.522 1.9287 1.7005 -1.7291 -0.1712 -0.0624 1.5398 0.5146 -1.6887 1.4349 -1.6894 1.3842 -0.16 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 032E797700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 98.6967 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.049 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18052823546260054503 10299344 5 18343585148887740983 11135926 11 18409724042032908647 11315181 36 7853575704730781213 11524674 6 15626222433899530549 11578080 2 12541566802542073966 11719270 70 18334853909481903834 11991303 11 17023195971165857034 12166972 35 18186804694466518676 12236239 1 18272934938191672517 12516196 113 18202281425156272881 12838862 33 18337936948971040409 13533116 47 18413389856649281688 13692114 37 18270954751967998002 13862211 1 18334011654121672658 14068700 675 18343585148545817729 14251764 18 18341895198983099358 14394314 77 18341899550635050273 15131766 46 15432313779186035878 15183329 4 18408886247698571711 15419008 47 16370999724406908557 16993438 75 17825113851289478083 18681886 176 18413101779600793280 20028762 73 18343302557019619270 21150785 3 16008752420322637108 21267235 1 18411142419852183445 21792934 111 18130781261928346297 22311459 1 18408322185628117682 23035841 295 18343584049391963421 23522609 53 18055947435311349209 23559900 14 18189895499673420201 23569917 315 18335703780985137418 23569943 247 17695923133506830558 3004659 81 18334290985493192001 3178227 256 18186527608987698936 335352 9 18335704970442086526 34797466 226 17132116858158604436 350125 39 18409729534673483736 397830 11 14619931855649514687 4073 2 17968100888673282587 4325135 7 18411982460063558141 484989 97 18116723004828639259 5283156 175 18343303656520281437 58260988 393 15698008396777844058 59755656 215 18186519882420998602 59755656 520 17676482887026587915 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 550.49 22.83 2.42 0.98 16.32 0.67 -0.12 -6.75 2.37 -0.8 -0.27 -0.18 -0.09 -1.65 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1153.131 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 313.4 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 8 3 4 9 10 2 11 12 13 6 5 14 7 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 32 1 -0.08 10 0.28 11 0.18 12 -0.18 16 -0.14 17 0.46 18 -0.09 19 0.1 2 -0.38 20 0.81 21 0.5 22 0.54 23 0.09 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 3 -0.56 4 -0.65 43 0.37 44 0.5 45 0.37 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 6 -0.57 7 -0.49 8 -0.49 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 7.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 12 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 3 4 5 20 anion 4 9 13 14 15 hydrophobe 5 1 12 16 18 19 rings 6 23 24 25 26 27 28 rings 6 3 10 11 12 16 17 rings 28 1 0 1 0 0 0 0 1 11