20923751 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 17 8 8 8 8 8 7 7 7 7 7 7 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 2 2 3 3 4 5 5 6 7 7 7 8 8 8 9 10 10 10 11 12 12 12 13 13 13 14 14 15 15 16 17 18 20 21 21 22 23 23 25 25 26 27 27 28 28 29 30 31 31 31 29 15 23 16 23 19 26 31 24 9 13 17 14 19 35 11 24 25 40 20 17 41 42 19 32 33 18 21 16 18 22 20 34 24 22 36 37 38 39 26 27 28 29 43 30 44 30 45 46 47 48 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 2 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 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 -7.4853 6.5917 8.6808 2.3986 -5.7263 -3.0665 0.3366 4.0345 -0.2221 -3.9137 -1.4614 -0.1912 1.7131 5.232 6.418 7.611 -0.5262 5.2093 2.7279 -1.6634 6.4509 7.6611 8.0276 -2.8966 -5.2395 -6.1191 -5.6618 -7.4208 -6.9634 -7.843 -6.6928 1.8025 1.9004 4.3188 4.1317 6.4649 8.6031 8.4034 8.2825 -3.6832 0.7256 -0.847 -5.0336 -8.1593 -8.86 -7.5496 -6.993 -6.2107 -3.0167 -1.8224 -1.1222 0.0319 1.4158 -1.0057 1.3573 1.0858 2.0865 0.3085 1.6378 -0.4293 1.621 0.5452 -0.9034 -0.5035 0.4233 -0.3969 0.8105 0.6192 0.9537 0.4249 -1.9567 -0.0989 -0.1771 0.3868 -1.2297 -0.1019 -1.7182 -1.1544 1.9287 1.4102 2.6896 -0.762 1.7645 1.6872 0.7374 -1.6912 -3.0028 1.069 -0.443 -1.1194 -1.7184 0.2845 -1.526 2.3688 1.1752 2.7396 -1.4563 1.9321 0.9559 0.333 1.973 -1.6107 -0.9313 -0.99 0.048 0.1207 0.2156 -2.4044 -1.3407 -0.5192 0.9433 0.3861 -1.4164 0.512 -0.5558 -0.6736 -1.0886 -0.6332 1.9341 -0.7681 0.2457 1.1699 -0.5664 1.2824 -0.4545 0.47 2.8873 -2.4106 -1.1845 1.0004 -1.7424 -1.8914 -1.0694 2.9289 1.7292 0.7577 -2.839 -2.7574 -1.2963 1.9762 0.5674 2.3655 3.6235 3.4434 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 013F456700000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 87.462 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.129 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 16845292773545662248 10100884 174 17913761984937690855 10299344 5 18408605876760285430 10391435 84 16877947204266299672 10533779 47 15697736851802919598 10625338 86 15267063623117382003 11386260 185 14562538401268609238 11973863 73 18261109625946551833 12082328 90 16588023507235365421 12539765 74 9367355859446804960 13668630 136 16226048886129641016 13673619 4 17385721400541840804 13685833 64 17530966886834638020 14251764 18 18411703213689616558 14598715 104 16128375922365183281 150020 25 15140678089908817170 15064986 266 16805327660796693060 15198563 99 15213285409928459471 15289351 153 15266791992495701118 17134984 74 15936405625284286824 1754908 1 17275385425742648706 19301679 30 18339364038144846908 20105231 36 13984669161890882521 2026 5 17531239530778905163 21315759 40 18335704974578661767 21344244 181 17022904545508570224 21792965 96 13551193270145803607 22224240 67 15698282217785431013 22288116 15 7853561406025692889 23522609 53 18193306132797583421 23569943 247 18041269994134934891 306946 40 15984824788714131641 33532 11 17894910741581362530 397638 26 16343984723453858455 397830 11 14836116727742471511 406291 66 17968367945750989130 4093350 32 16487262024167860414 4107672 100 12901546862758738523 44389302 135 18339918200912659850 44880568 143 14562525151141494230 5219985 9 18335422382642175916 54039377 194 18040995099902630686 5470011 282 15719397235592263190 57303763 39 18129659837936465414 58083652 198 18271511087608532285 59682541 35 15482673507181218479 6201320 82 10158884363725936251 636775 72 14548473388697139403 9689198 14 15626223515756950166 9953998 17 15554168155872000551 9962374 69 18041553754471505116 999808 66 16950288403405076465 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 580.6 30.82 2.12 2.01 15.91 0.43 -0.68 12.25 -16.61 -4.93 -0.43 1.43 -0.1 -5.57 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1261.273 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 316.8 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 2 33 14 30 43 28 20 16 27 8 37 24 36 35 17 29 23 26 19 11 31 12 41 1 22 5 39 32 21 3 38 6 44 10 15 4 13 45 42 18 25 40 34 9 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 41 1 -0.18 10 -0.55 11 -0.23 12 -0.88 13 0.32 14 0.12 15 0.08 16 0.08 17 -0.07 18 -0.15 19 0.57 2 -0.36 20 0.14 21 -0.15 22 -0.15 23 0.56 24 0.72 25 0.12 26 0.08 27 -0.15 28 -0.15 29 0.18 3 -0.36 30 -0.15 31 0.28 34 0.15 35 0.37 36 0.15 37 0.15 4 -0.57 40 0.37 41 0.4 42 0.4 43 0.15 44 0.15 45 0.15 5 -0.36 6 -0.57 7 0.31 8 -0.55 9 -0.42 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 10 donor 1 12 cation 1 12 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 donor 5 2 3 15 16 23 rings 5 7 9 11 17 20 rings 6 14 15 16 18 21 22 rings 6 25 26 27 28 29 30 rings 31 0 0 0 0 0 0 0 1 14