197775 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 49 8 8 8 8 8 8 7 6 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 2 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 14 15 16 17 17 18 18 18 19 20 20 21 21 22 23 24 26 26 27 27 28 28 28 9 16 16 28 19 26 22 26 23 27 25 27 8 12 18 9 10 29 11 30 13 17 15 20 14 31 32 16 19 15 33 34 21 35 24 36 37 38 39 22 23 40 25 41 24 25 42 43 44 45 46 47 48 49 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 8 7 9 10 29 1 1 9 1 8 11 30 1 1 16 1 13 2 35 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 44 45 46 47 48 49 -0.0993 -1.4627 -4.3623 -5.7244 4.755 6.0156 -0.2873 -0.3655 0.3808 -1.8126 1.8937 1.0816 -2.3377 1.9535 2.6399 -1.4563 -2.6187 -1.1297 -3.6712 2.5761 4.0479 -4.4521 3.9552 -3.9528 4.6726 -5.6611 6.0613 -0.6393 0.0304 0.1006 1.022 1.5604 1.3836 2.7106 -1.8755 -2.2062 -0.8784 -1.0206 -2.1935 2.0353 4.6361 -4.5714 -6.398 -5.9198 6.6124 6.5983 -0.9055 0.4194 -0.7992 0.5091 2.3827 1.5182 0.4479 1.7646 0.2636 -2.3214 -1.2547 0.0607 -0.7904 0.032 -2.8144 0.2349 -1.8409 -0.8481 0.9786 -1.386 -3.4844 0.5705 0.9442 -0.8075 -0.0359 0.9507 -1.0097 0.0974 1.4287 1.3228 3.0871 -1.6325 0.8271 -3.7149 -3.1249 -1.3211 -2.427 0.819 -2.161 -3.9117 -4.2732 -3.2304 1.6381 -1.475 -1.4757 1.1675 2.4089 0.9667 2.1756 2.8488 2.8783 4.1577 -1.2358 -0.9158 -0.7148 0.9561 1.6128 0.213 -0.642 0.3997 0.04 0.6149 0.0467 -0.8764 -0.2021 -1.6654 -0.7707 -1.1848 1.6128 -0.3153 -0.0198 0.8786 -0.755 0.9384 0.8719 1.7766 0.075 -0.0975 1.1909 -1.832 1.3528 0.7802 -1.5031 0.062 -2.4451 -2.2033 -2.1863 2.2544 0.662 -1.0695 -0.3363 1.5151 -1.3772 2.5352 -0.8656 0.3191 2.0689 0.7599 -2.8667 -1.6518 -1.6757 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0003048F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 92.6004 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.396 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18335695088223816840 10006869 2 17970612009869222129 10074138 170 18192131901544248018 10165383 225 18343867719081280984 10319926 262 18041550331424801018 10675989 125 16163804180167836357 10906281 52 18042424455969882333 11112241 14 18131063853416809441 11115154 58 16983183764691129871 11370993 70 18202006537862952306 11595378 159 17676474030882586016 11646440 116 18261126145177269177 12035758 1 18188221961276179545 12236239 1 15647058161612367204 12403259 415 18339361868785468180 12422481 6 18335420222700464948 12633257 1 18270396208919359488 12730499 353 18272376342966025558 12969540 114 18340475704039518623 13034934 17 18410860970877469611 13140716 1 18116718602027945060 13402501 40 18411135814245450560 13583140 156 17096344246657471796 13726171 33 17317934326788262741 140371 6 18188224100107148037 15238133 3 17312829268329759964 15324884 4 18193021277950258999 15840311 113 17700434507187985625 17349148 13 14923946730329420160 17980427 23 17822295729402344327 1813 80 13551471410967578042 19784866 170 18335140881926556083 20511986 3 15410603762464519680 20600515 1 17313397720573955711 21033648 29 18343013415378469193 21236236 1 18058443369180728671 21792961 116 18341901728631127974 22182313 1 18262522472523579455 22224240 67 18413670219192182307 23557571 272 17968387731773290887 23559900 14 17897460401324385519 2838139 119 16271933717943002088 335352 9 18060703888811415054 350125 39 18192435173653688398 4340502 62 18059864973454249275 474 4 17561366192719380442 5104073 3 18190751838705207691 5265222 85 18263375819261548854 59755656 215 18271533005284871518 6004065 56 18339073887376747101 621550 34 18340206280408698686 7226269 152 17603302640002830637 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 536.03 11.88 2.85 1.54 4.05 0.96 -0.04 -5.78 -5.15 -0.56 1.22 0.03 -0.24 2.35 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1208.175 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 279.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 2 5 4 3 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 32 1 -0.56 10 -0.14 11 -0.14 12 0.27 13 -0.14 14 0.14 15 -0.14 16 0.7 17 -0.15 18 0.27 19 0.08 2 -0.56 20 -0.15 21 -0.15 22 0.08 23 0.08 24 -0.15 25 0.08 26 0.56 27 0.56 28 0.28 3 -0.36 36 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 5 -0.36 6 -0.36 7 -0.81 8 0.41 9 0.42 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 5 3 4 19 22 26 rings 5 5 6 23 25 27 rings 6 1 8 9 10 13 16 rings 6 10 13 17 19 22 24 rings 6 11 15 20 21 23 25 rings 7 7 8 9 11 12 14 15 rings 28 3 3 0 0 0 0 0 1 1