2252839 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 16 8 8 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 1 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 12 12 13 14 14 14 15 15 15 16 16 16 18 18 18 21 21 22 22 23 23 24 24 25 25 26 27 27 27 13 19 17 19 20 8 10 15 17 18 19 20 21 41 9 14 11 12 11 16 28 13 29 17 30 31 32 33 34 35 36 37 38 20 39 40 22 24 23 42 25 27 26 43 26 44 45 46 47 48 1 1 2 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 1 1 1 1 12 9 29 13 1 17 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 2.0776 0.3647 -0.1575 -1.9829 6.1041 -0.1581 -3.7708 4.7887 4.398 6.5013 5.4231 3.0342 2.0157 4.0843 6.9464 7.8737 0.6635 -1.5505 0.3875 -2.4365 -4.8981 -6.1589 -7.2692 -4.7162 -7.103 -5.8266 -8.6344 5.4156 2.8842 4.6562 3.1048 3.9209 7.3838 6.3479 7.7319 8.0687 8.0207 8.6189 -1.6735 -1.8551 -3.9769 -6.287 -3.7637 -7.9602 -5.6986 -8.6039 -9.066 -9.2995 -1.0394 -0.6448 -1.9332 0.5835 1.1238 -1.3654 -0.8156 1.2867 0.1049 -0.1551 -0.8183 -0.1533 -0.628 2.5727 2.1456 -0.6353 -0.8671 -1.6977 -1.5262 -0.4945 0.0292 -0.4716 0.3621 1.3399 1.6845 2.1734 -0.1608 -1.8468 0.0771 3.407 2.5767 2.7609 2.7298 2.7856 1.6854 -0.6894 -1.6392 0.0207 -2.0034 -2.5177 -1.7647 -1.5031 1.7919 2.3434 3.2033 -0.9141 -0.614 0.6392 1.2475 -2.1445 2.3034 0.418 0.2085 0.0263 -0.1857 -0.1392 -0.6399 -0.0829 -0.6257 -1.1384 -0.4196 0.0612 0.7947 0.1804 -0.9792 -0.2192 1.288 0.0478 -0.0503 -0.3298 -0.1961 0.3589 0.2152 0.4928 -0.4923 -0.9597 -2.1911 -0.3582 -0.4278 1.1273 -0.0187 1.4471 1.3976 1.2562 -0.2323 -0.2811 -1.2639 0.4402 -0.4903 -0.6484 0.5919 0.325 0.8134 -1.2869 0.4056 -0.8351 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0022602700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 60.0698 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.522 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 15285362824976336215 10299344 5 7925912586351740068 10670039 82 17632296727473261489 11135609 127 17703500108477326416 11524674 6 14996289128307736729 12236239 1 18333449812106699051 12623949 98 7781254257387411608 12977781 61 18197807498699348022 13167372 99 18342459231727507396 13533116 47 17968654918011473522 13540713 5 16010742647722277918 13668630 136 11527942353492337421 13685833 64 9367347033129943893 13911987 19 15985111846398954414 13914758 101 18343587305082961146 13968360 50 16916790647746536246 14123256 10 15482671273191459039 14257110 125 18410011031604669547 14556957 393 15195299662797174961 14767858 380 15195571199356659462 15131766 46 17771333460820601392 15183329 4 16343990216795963011 15301273 46 15285357280226395394 15419008 145 18263916658264693168 15961568 22 18340770356298374149 16989713 51 16701163348740080303 18335252 114 18272927219940444724 18608769 82 18201158854155241103 19611394 137 18190191259937906011 20105231 36 14851602160315971554 20157964 124 17988648480368664878 2026 5 10735063615456892388 20281389 69 18407759222584085757 20511986 3 18040708131614730223 20715895 44 18273500083105393116 21150785 3 17561362881684509119 21315763 28 18341895186499124173 21403212 168 17458339736687767346 21424621 283 18408604764168791530 21641784 216 15984840215234209265 21774942 28 18059018267912535040 21792961 116 16917075446774829527 22224240 67 17385723603902176683 22956985 138 14636806979982139930 23559900 14 13685997822957715007 23576562 1 16271069587566291400 24893992 56 18114181969353573025 25223398 141 16916211329709510663 2838139 119 18343863333418791301 3009799 131 15913325788926118122 3178227 256 15213301932946584118 33382 64 8070036557957599692 335352 9 18409735062939511108 3472631 163 18411703209479064653 34797466 226 17775012284533517045 3633792 109 17489598818718214110 4066623 53 16630524038306849872 4073 2 18260553376469705594 4093350 32 18187643557841153554 4325135 7 18272650143579632733 5104073 3 16299523853661082344 5385378 56 17531242821208890730 54039377 194 13190602933989936256 5758199 1 17967534566896149115 59755656 520 18040431113807322643 6058803 2 16084491329551593150 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 526.95 24.27 2.07 1.21 15.38 1.07 -0.18 10.82 0.8 -0.79 -0.57 -0.51 -0.55 -0.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1123.08 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 298.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 34 28 41 33 48 32 50 49 40 30 38 43 31 42 51 18 26 35 24 19 21 23 3 39 47 52 11 22 17 13 37 20 25 53 44 5 14 10 45 16 46 29 27 9 8 4 36 6 15 2 7 12 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.24 10 -0.33 11 -0.15 12 -0.1 13 0.12 14 0.18 15 0.26 16 0.18 17 0.62 18 0.36 19 0.77 2 -0.57 20 0.57 21 0.12 22 -0.15 23 -0.14 24 -0.15 25 -0.15 26 -0.15 27 0.14 28 0.15 29 0.15 3 -0.57 4 -0.57 41 0.37 42 0.15 43 0.15 44 0.15 45 0.15 5 0.05 6 -0.42 7 -0.55 8 -0.33 9 -0.05 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 acceptor 1 4 acceptor 1 5 cation 1 7 donor 5 1 6 13 17 19 rings 5 5 8 9 10 11 rings 6 21 22 23 24 25 26 rings 27 0 0 0 1 1 0 0 1 2