4927 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 16 7 7 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 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 9 10 5 6 7 4 11 12 5 8 21 22 23 9 13 10 14 24 25 26 15 16 27 28 29 30 31 32 17 33 18 34 19 35 20 36 19 37 20 38 39 40 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 4 3 5 8 21 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 2.2418 -0.0123 -3.2605 -2.127 -1.1766 1.2622 -0.2439 -1.4427 2.3694 0.7142 -3.9428 -2.8103 1.4918 -1.4186 3.633 0.4828 2.7507 -1.6415 3.8217 -0.6912 -2.5268 -1.634 -0.8892 -0.7926 -2.1706 -0.8052 -4.1579 -3.4153 -4.9173 -3.7004 -2.1871 -2.3302 0.7387 -2.1942 4.4861 1.2173 2.8932 -2.5574 4.8021 -0.8598 -1.561 0.1035 1.8089 0.9162 0.9701 0.7227 -1.2931 1.342 0.0593 -2.1562 1.433 3.1981 2.0076 -1.8872 0.6752 -3.5414 2.613 -3.2652 1.9474 -4.0929 -0.0892 0.684 2.0026 2.2156 1.5446 0.5298 0.3589 1.7224 1.9352 3.8355 3.4547 3.5528 2.5745 -1.3037 0.1679 -4.2073 3.598 -3.6868 2.4126 -5.1638 1.0139 -0.3327 0.3947 0.6435 -0.557 -0.281 -0.2513 1.9425 0.284 0.3163 -0.8423 0.3299 -0.82 -0.7624 0.3262 0.3874 -0.7799 -0.6935 -0.2032 -0.115 0.8112 -1.5091 -0.7041 1.8266 2.7369 2.3116 -0.8741 -1.7573 -0.8759 0.2382 -0.5315 1.246 -1.3567 -1.2492 0.7723 0.8361 -1.215 -1.0974 -0.1711 -0.0581 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000133F00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 81.5754 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.402 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10090160 65 18410566254975469373 104564 63 18123472949297095170 108231 29 16967170601317306354 10967382 1 18049437046172876550 1100329 8 18338228276750713658 11582403 64 16663978831217935893 11640471 11 17773036345768611321 11725454 13 16807264957561819989 12553582 1 17545889685900356694 12788726 201 18048594025839364922 12954195 1 17977122467742521676 13027679 85 17328868106553587263 13132413 78 17547306952294169803 13134695 92 17541666010813845927 13140716 1 18264758892502807490 13149001 5 17768853868071603766 13681431 1 17470474840285739140 138480 1 17545601154091619863 14178342 30 18193822950902092056 14790565 3 18122353368073200132 14866123 147 18410008854062019066 15309172 13 18409173177310297420 15420108 30 17980741762934810146 15906896 17 18199748209751400118 16752209 62 18196361731123116974 16945 1 17976251658342642246 17138139 8 17842524566321935991 19591789 44 17978511928090454110 20510252 161 17980764058273398440 20739085 24 17761773966655420258 21029758 11 17185592962630729894 21524375 3 18273215274632966525 2255824 54 18052260596317189287 2334 1 18336536184032008910 23419403 2 17122325650302874975 23557571 272 17913779585448989260 23558518 356 18117561945285525986 23559900 14 17906447732661314601 25147074 1 17896874564487061212 283562 15 17832140894272856050 3060560 45 18194404394536128022 3091708 16 8978484958883875673 350125 39 18410301319253170786 352729 6 18412261752907050199 474 4 18196089937324490473 59755656 520 18056788539635051440 6438718 38 17700431439774097207 6443956 14 17328305749400332053 7164475 11 18123470742073918646 7364860 26 17978514135228747513 81228 2 17765179523153950280 8272917 22 18122909720534880989 84936 182 18057315085456371185 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 405.48 5.5 5.01 1.11 1.83 3.67 -0.34 -5.12 0.42 -2.88 0.16 -0.27 -0.3 -1.31 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 855.306 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 229.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 2 4 5 3 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 27 1 -0.2 10 0.1 11 0.27 12 0.27 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 3 -0.81 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.27 40 0.15 5 0.37 6 0.1 7 0.1 9 0.1 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 5 1 2 cation 1 3 cation 6 1 2 6 7 9 10 rings 6 6 9 13 15 17 19 rings 6 7 10 14 16 18 20 rings 20 1 0 1 0 0 0 0 1 1