54086226 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 16 8 8 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 1 1 2 2 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 14 15 16 16 17 17 18 19 20 21 21 22 22 23 23 24 17 19 13 40 13 6 7 9 18 19 8 13 25 10 11 26 27 28 29 30 31 14 32 15 33 14 15 16 34 35 20 36 18 21 22 20 37 23 38 24 39 24 41 42 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 2 2 1 1 1 1 1 1 2 1 1 6 4 8 13 25 3 1 16 12 36 20 19 37 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 4.0468 -7.3805 -6.0953 -4.7401 3.9168 -5.4404 -3.332 -6.2645 -5.5058 -2.6936 -2.5778 -0.5468 -6.3298 -1.3011 -1.1853 0.9244 5.5329 5.261 3.1933 1.7832 6.8448 6.3424 7.8965 7.6509 -4.7704 -5.6678 -6.6147 -7.1547 -6.5646 -5.4741 -5.1185 -3.2478 -3.0299 -0.8202 -0.6363 1.3504 1.3389 7.0441 6.1619 -7.9205 8.9196 8.4816 -1.8277 -1.6005 -0.0666 0.5042 0.7436 -0.7585 0.5498 -1.0343 1.7205 1.6833 -0.5389 0.6396 -0.747 1.7282 -0.4939 0.6871 -0.9643 0.4053 -0.3461 -0.3907 -1.4632 1.3054 -0.551 0.8157 -1.6082 -0.8862 -2.0732 -0.4009 1.5318 2.3459 2.2987 2.5445 -1.4214 2.6182 -1.351 1.6852 -1.3818 -2.529 2.3751 -1.5863 -0.9162 1.5102 0.1059 -0.8867 -1.9505 0.3903 -0.0482 0.2638 0.3246 1.5103 0.5776 -0.1788 0.7627 0.1941 -0.9582 -0.2438 0.6975 0.1253 -0.0328 -0.1032 0.0612 0.1441 -0.0761 -0.2211 -0.1931 -0.2648 0.0939 2.4174 1.522 1.5857 0.7791 -0.3213 1.4241 -0.5396 1.2053 -0.6424 1.0761 0.0359 0.2056 -0.0206 -0.278 -1.7055 -0.2283 -0.3557 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 03394A5200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 76.8983 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.727 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 12391510893064769742 10299344 5 17988926673415283002 10595046 47 18411700942084556944 10883706 142 12973603314377771053 10968037 39 18187367631739908537 11181472 205 13118272621970268302 11315181 36 18272370867805772449 11524674 6 16056878048354429151 11719270 70 18341330012328344938 11724838 91 18410855473930929308 12091667 2 18272373062238414737 12166972 35 18131914879632924712 12236239 1 18272090478843721376 125118 31 13045949010432308038 12516196 113 18201720648250549232 13288520 33 18130786768386992977 13533116 47 16950557728478509066 13668630 136 17632582622002668910 13914758 101 14779258696653165028 14123256 10 18408322193927810975 14178184 131 17844526820015536575 14251732 16 18409451388501850664 14251764 18 18412827988884700522 14251764 46 18187083957950919386 14344974 204 13685150172296499469 14856354 85 16486971821785584861 14933364 13 18410015416703267688 15021287 119 14189564248421062337 15183329 4 18040712550049556962 15348495 7 12319439030902826855 15352257 5 16558753407934021102 15419008 47 16877937252484476508 15716309 27 18131071528480811699 1577012 14 18188489077486181640 15849732 13 17822010929904941198 18335252 98 18334583446695702315 20105231 36 13398636077955492804 21130935 74 18201721700459715730 21150785 3 18333728039797710839 21236236 1 18410576146269483737 21267235 1 18334021596211515648 21315763 28 18411700963844223360 22224240 67 17704351078900524998 23035841 295 17203609293785525478 23081809 10 18342458110239701576 23389318 12 18342733065582670828 23402539 116 18411418385098055189 23522609 53 18128002799807498568 23559900 14 18261392316251794953 3009799 131 16298102085994025861 34797466 226 17989215850286610220 3545911 37 18335143077372360128 4073 2 17822583797866179634 4325135 7 18342175574411272182 445580 167 18410291445455796812 4938544 92 16486986047038932169 5385378 56 10303546008347040436 54039377 194 18269552897061594743 5969126 39 18408317770655419637 9953998 17 12103845696840450631 999808 66 18334585667906022371 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 476.06 24.85 1.7 0.97 9.54 0.1 -0.17 -5.19 -3.62 -0.24 0 -2.02 -0.19 -0.39 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1015.38 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 266.9 Conformer RMSD 7 2011.09.13 0.8 Diverse Conformer ID List 6 2012.02.08 1 31 22 20 24 14 15 12 25 18 10 17 8 30 13 32 28 33 4 23 19 2 34 26 3 29 27 16 35 7 11 21 9 6 5 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 34 1 -0.08 10 -0.15 11 -0.15 12 0.03 13 0.66 14 -0.15 15 -0.15 16 -0.18 17 0.04 18 0.23 19 0.33 2 -0.65 20 -0.11 21 -0.15 22 -0.15 23 -0.15 24 -0.15 3 -0.57 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.84 40 0.5 41 0.15 42 0.15 5 -0.57 6 0.43 7 0.1 9 0.37 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 8 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 acceptor 3 2 3 13 anion 5 1 5 17 18 19 rings 6 17 18 21 22 23 24 rings 6 7 10 11 12 14 15 rings 24 1 0 1 1 0 1 0 1 1