9153752 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 9 9 9 8 7 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 2 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 15 15 16 17 17 18 19 19 20 21 21 22 22 23 23 24 25 25 26 28 28 28 27 27 27 16 28 9 10 13 11 12 14 13 20 18 20 11 29 30 12 31 32 33 34 35 36 15 16 17 18 19 21 22 37 23 25 38 27 24 39 24 40 26 41 42 26 43 44 45 46 47 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 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 4.3575 2.9136 2.2464 -4.4554 0.3084 -2.3393 1.7112 3.9858 -0.5065 -0.4628 -1.5855 -1.5425 1.5438 -3.6172 2.6054 -4.6758 -3.9006 3.8248 2.4486 2.9204 -5.9441 -5.1689 4.8706 -6.1906 3.5103 4.7225 3.1073 -4.6875 0.0692 -0.9746 -0.9354 0.178 -2.2253 -1.1209 -1.0735 -2.1768 -3.1299 1.5463 -6.7446 -5.3604 5.8299 -7.1778 3.3982 5.5574 -5.7378 -4.4534 -4.0406 -3.2433 -3.4811 -3.4714 1.8909 0.9102 0.1512 -0.9466 -0.6333 1.7651 0.2598 0.9222 -0.6217 0.4097 -0.3246 1.2792 0.5463 -1.7111 0.7009 2.6755 -1.3844 0.0585 -2.1988 1.5557 -1.3141 3.5061 2.9452 -2.863 2.6168 2.2582 2.5514 1.0323 -0.3313 1.5855 0.2196 -1.4745 -1.0091 -2.4372 3.1629 0.7416 -3.2677 1.1419 -1.6941 4.5851 3.5864 2.5387 3.6689 2.2509 -0.4646 1.1363 -0.9334 -0.437 0.8147 0.2701 0.3715 -0.3601 -0.0489 1.8775 -0.7315 1.24 0.4189 -0.0479 0.0741 -0.4019 -0.0274 -0.3146 0.1179 -0.0147 -0.7169 -0.3424 -0.6542 -0.6872 -0.2268 -0.6132 -0.0664 0.7682 -0.8382 0.5563 2.4972 2.5425 -1.3211 -1.4355 0.7338 2.0471 0.2195 0.4705 -0.9875 -0.3231 -0.9594 -0.9337 -0.1809 -0.8807 1.0663 0.5842 1.5719 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 008BACD800000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 115.2707 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.758 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10595046 47 18412825819915991341 10693767 8 18201450130199803830 10906281 52 17532103841497203500 11719270 70 18339635742049820944 11796584 16 17632019740784626615 12107183 9 17981329989203584177 12730499 353 18335708302977843058 12788726 201 17418104208607992881 13533116 47 18342453760170982013 1361 2 18191586556471524236 13911987 19 18048896365957759716 14347332 77 18342729720710449567 14528608 73 18337391663749051108 15082195 135 17968951927621130484 15183329 4 18411699885712616385 15250474 111 18271514373553555591 15324884 4 17610369364839021352 15537594 2 17917429895154355239 15961568 22 17604144951471956980 16989378 47 17344934948374973430 16991971 28 18340773620874608350 16992752 21 17905046951070609950 16993438 75 17756429622537757674 17138139 8 17486479692349152678 17492 89 18411981360578908031 17818456 19 17700420182585927521 17844677 252 18411987936162944461 18335252 98 18261958578753713947 18681886 176 18341609356921649136 20645477 70 18408882936521243202 21285901 2 17894904148458676989 21344244 246 18342469127986467694 22182313 1 17605012440570945531 22393880 68 18343028817225903868 23559900 14 18341604863562723282 239999 70 18273220815657483654 25222932 49 17986949850567421903 3004659 81 18338795611349065226 3472631 163 16081933796790846524 4058900 60 18114754840581370352 4073 2 18261115222668655707 4280585 95 17980486663901514110 46194498 28 18334852809911805655 497634 4 18410292528325898581 543358 83 18339366266579102832 6025842 7 18410572920326693990 6695519 79 17839758288901903458 9709674 26 18334581239156248091 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 528.61 13.77 4.07 1.02 12.57 2.04 0.31 -0.85 -3.92 -5.08 -0.25 0.22 0.06 -0.8 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1154.887 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 287.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 3 25 10 20 12 1 24 13 22 6 16 21 5 18 11 4 15 14 26 8 19 17 23 9 7 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 -0.34 10 0.37 11 0.37 12 0.37 13 0.41 14 0.1 16 0.08 17 -0.15 18 0.31 19 -0.15 2 -0.34 20 0.48 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 1.16 28 0.28 3 -0.34 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.84 6 -0.84 7 -0.62 8 -0.62 9 0.37 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 4 acceptor 1 6 cation 3 5 7 13 cation 3 7 8 20 cation 6 14 16 17 21 22 24 rings 6 15 18 19 23 25 26 rings 6 5 6 9 10 11 12 rings 6 7 8 13 15 18 20 rings 28 0 0 0 0 0 0 0 1 1