15945679 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 8 7 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 2 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 12 12 12 13 13 14 14 15 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 11 5 6 12 15 21 16 22 7 9 25 8 10 26 8 27 28 29 30 11 13 11 14 31 32 33 15 34 16 35 17 18 19 36 20 37 23 38 24 39 23 40 24 41 42 43 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 5 2 7 9 25 3 1 6 2 8 10 26 3 1 9 5 11 13 34 15 2 1 10 6 11 14 35 16 2 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 0.6523 -3.2304 1.2838 1.2871 -2.8875 -2.8836 -3.4267 -3.4249 -1.3764 -1.372 -0.567 -4.6293 -0.7306 -0.7221 0.7298 0.739 1.417 1.432 2.7958 2.8107 2.6258 2.6293 3.4195 3.4286 -3.3319 -3.3245 -4.452 -2.825 -2.8228 -4.4494 -5.3432 -4.8349 -4.8324 -1.2951 -1.2833 0.9209 0.9405 3.3834 3.4028 3.0636 3.0624 4.493 4.502 -0.0018 0.0019 -2.7242 2.7724 -1.144 1.1515 -0.7562 0.7738 -1.2643 1.2668 0 0.0028 -2.4374 2.4373 -2.6147 2.6095 -2.6545 2.596 -2.822 2.7641 -2.8858 2.933 -2.9407 2.9364 -2.08 2.0869 -1.1215 -1.1551 1.1763 1.1425 0.006 -0.8771 0.8801 -3.365 3.3668 -2.5601 2.4608 -2.8593 2.7604 -2.9726 3.0629 -3.0713 3.0687 0.185 -0.9316 1.1632 1.1472 -0.0636 -0.0702 1.3204 1.3156 -0.0198 -0.0265 0.0612 -1.3513 -0.0718 -0.084 -0.0569 -0.0695 -1.2498 -1.2596 -1.1857 -1.1962 1.1857 1.1692 0.0514 0.0375 -0.4227 -0.4349 1.4538 2.1446 2.1379 1.4459 -0.5213 -1.9706 -1.9752 -0.1274 -0.1405 -2.2098 -2.217 -2.0981 -2.1065 2.1746 2.1555 0.1253 0.1108 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00F34FCF00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 83.4137 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.524 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 16680075406834621441 107951 10 17242737730437684416 1100329 8 17979924804569001513 11578080 2 17531519889221614575 12156800 1 12717895418185716168 12160290 23 17112699185467196319 12422481 6 18194654052938260896 12553582 1 18049731719663332467 12592029 89 18191585465945112667 12788726 201 17399236343782172312 13140716 1 18266745868647881074 13149001 5 17756966936126268613 133893 2 18410577279818687177 13681431 1 18339080376164612375 14081887 123 17546717158832006786 14142880 1 17407682813982725641 14790565 3 16827280235164006800 14955137 171 17910422510039941771 15006816 218 18410856607190501884 15309172 13 18120940770045282225 15403338 16 17170920740409773706 15420108 30 17624164949828225547 16120349 306 17977918483832204848 16752209 62 17617079748041583841 167882 2 18336532885459877885 1813 80 18126568920917436399 19591789 44 18050014590324864906 20028762 73 17262173926294891911 20510252 161 17329431644801022459 20905425 154 18340497659986312324 21344244 246 18269260421444271175 22182313 1 18040718104365391039 22956985 138 18114186379700307402 23366157 5 18260270745808584293 23419403 2 17825639232313660638 23557571 272 17620474610720939382 23559900 14 18340470189433424555 23728640 28 17618218855262986442 25147074 1 18131917040607544281 3027735 51 17836078253775568415 3178227 256 16535109845120535195 3187 122 17830988283948569418 3298306 158 18337387274286849212 352729 6 17687754152278160559 43471831 8 18194405708711588033 469060 322 17761797073331664026 532947 4 18411131450531933892 58807428 26 18123477342974526585 59755656 215 18121787394246589535 6287921 2 18131628954895748658 7364860 26 18413108363753723372 81228 2 17547016221367199451 9925002 15 17844215571538773294 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 473.1 6.5 5.28 1.33 3.83 0.01 0.01 -0.02 -0.4 -7.27 0.06 0.02 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1046.279 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 252.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.07.16 1 5 6 2 3 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.57 10 -0.12 11 0.54 12 0.27 13 -0.18 14 -0.18 15 0.34 16 0.34 17 -0.15 18 -0.15 19 -0.15 2 -0.81 20 -0.15 21 0.16 22 0.16 23 -0.15 24 -0.15 3 -0.62 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 41 0.15 42 0.15 43 0.15 5 0.41 6 0.41 9 -0.12 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 cation 1 3 acceptor 1 4 acceptor 6 3 15 17 19 21 23 rings 6 4 16 18 20 22 24 rings 8 2 5 6 7 8 9 10 11 rings 24 2 0 2 2 2 0 0 1 1