445404 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 8 8 8 8 8 7 7 7 7 7 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 6 1 1 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 16 17 18 20 20 20 11 14 12 29 13 30 16 35 19 11 15 17 17 18 20 15 21 31 19 21 21 36 37 12 22 13 23 14 24 16 25 18 26 27 28 19 32 33 34 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 11 1 6 12 22 1 1 12 2 11 13 23 1 1 13 3 12 14 24 1 1 14 1 13 16 25 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 2.3224 1.338 3.549 4.2204 -4.2854 0.0897 -1.2463 -1.6258 -3.8664 -3.4228 1.3143 1.9313 3.386 3.602 -1.1933 4.0591 0.0391 -2.0373 -3.4593 -1.704 -3.0109 1.0821 1.8335 4.0647 4.2983 3.3272 5.0182 0.8862 0.3972 4.4805 -1.0405 -0.8493 -2.2511 -2.3547 3.3627 -2.7582 -4.4067 0.3006 -2.1749 -2.3555 2.3308 1.5487 0.2719 1.9487 -1.4993 -0.6688 -2.9443 -0.4984 -0.9759 -1.1404 0.0359 -0.218 1.2985 1.5942 0.8369 0.6632 3.2972 -1.6509 -1.3354 -0.2148 -1.1712 -0.2041 1.6414 1.1409 2.2579 -1.9936 -2.4057 -2.3104 3.9758 3.3166 3.624 2.4591 -3.6917 -3.1897 1.0286 -1.3773 0.1964 0.6502 -0.3077 0.1705 -0.2 0.3757 0.1007 0.5224 0.3793 -0.9235 -0.5349 0.4105 0.1792 -0.3068 -0.0625 -0.0531 -0.1064 -0.4622 0.3209 1.0491 -1.7066 -1.392 1.222 -1.0447 -0.8088 -0.1313 -1.5422 0.471 0.5481 -0.5304 -1.4086 0.3533 1.0903 0.6906 0.5076 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0006CBDC00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 57.0517 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 76.373 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 17989480805917046297 10498660 4 18407759235395115101 10608611 8 18339921511477181020 10616163 171 18411984671597467902 1100329 8 16753252312104179315 11132069 177 18409446990070412553 11405975 8 18410575041961534154 12173636 292 18191020110689043773 12553582 1 18120674666809355799 12633257 1 18198629826100622402 13140716 1 18411709759510205267 13214271 11 18340482365328040173 13224815 77 18413111666842075830 13296908 3 18410294717830460035 14223421 5 18410854352390706724 14289901 80 18261115166691675488 14787075 74 17753328965713568786 15196674 1 18410293618292146611 15219456 202 18342739615407803058 15375358 24 18412823573347161887 15375462 6 18410856577357735526 16945 1 18263363603588276177 17492 89 18335139782679595162 18186145 218 17676485021218463238 19141452 34 18272094924668025451 19591789 44 16462500300175082669 200 152 17203036379592353927 20510252 161 18268990882619642521 20645477 70 17845934035235245366 221490 88 18412551990065554510 23402539 116 18261104197366371734 23557571 272 18336838570887544110 23558518 356 18261400996475509104 23559900 14 18339640036743031018 2748010 2 18338227297439972321 34934 24 18408879655329661931 474 4 17168438163545428884 5104073 3 18410576179885086570 58051976 378 18412542102839595820 7097593 13 17753875135367343986 7364860 26 17906175401532924369 81228 2 18189350004002625817 8809292 202 18338519633935488851 9709674 26 18270121188751292358 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 377.92 8.16 3.08 0.83 1.67 0.48 -0.09 -0.14 0.43 -1.09 -0.19 0.4 -0.16 1.08 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 818.545 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 206.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 13 9 8 10 11 2 6 5 14 4 3 7 12 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 28 1 -0.56 10 -0.85 11 0.79 12 0.28 13 0.28 14 0.28 15 0.45 16 0.28 17 0.65 18 0.28 19 0.85 2 -0.68 20 0.51 21 0.55 28 0.15 29 0.4 3 -0.68 30 0.4 31 0.4 35 0.4 36 0.4 37 0.4 4 -0.68 5 -0.57 6 -0.76 7 -0.76 8 -0.55 9 -0.66 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 15 1 1 acceptor 1 10 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 8 donor 1 9 donor 3 6 7 17 cation 5 1 11 12 13 14 rings 5 6 7 15 17 18 rings 6 8 9 15 18 19 21 rings 21 4 4 0 0 0 0 0 1 6