31402 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 50 51 52 53 54 55 56 57 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 22 23 23 23 21 57 22 4 7 9 24 5 11 25 6 13 26 10 12 18 8 15 19 14 17 27 10 28 29 30 31 14 32 33 16 22 34 16 35 36 37 38 20 39 40 41 42 21 43 44 45 46 47 48 49 50 21 51 52 53 23 54 55 56 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 4 7 9 24 1 1 4 3 11 5 25 2 1 5 4 6 13 26 1 1 6 5 12 10 18 2 1 7 3 15 8 19 2 1 8 7 17 14 27 2 1 12 6 22 16 34 2 1 21 1 17 20 53 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 48 49 50 51 52 53 54 55 56 57 -4.7902 5.3935 -0.8684 -0.0947 1.2087 2.1316 -2.2467 -3.086 0.0304 1.3869 -0.952 3.3276 2.1371 -2.3041 -3.0818 3.4762 -3.6322 2.568 -2.0329 -3.5867 -4.4157 4.5929 4.8383 -1.0906 0.1514 0.9208 -3.9642 0.2043 -0.479 1.2115 1.9871 -0.4263 -1.0991 3.0807 1.7725 2.2519 -2.9006 -2.147 -2.5174 -3.9584 4.2953 3.6752 -2.8253 -4.2857 3.1845 1.7205 3.1545 -1.5609 -2.992 -1.4129 -4.1999 -2.7519 -5.3377 4.8013 4.0964 5.8324 -3.9777 0.9309 0.0914 0.3056 -1.0527 -0.8767 0.2064 0.2 -0.9734 1.4814 1.546 -2.1833 0.0796 -2.0736 -2.2973 1.5098 -1.44 -0.648 -0.0759 -0.0556 1.816 0.6594 0.7108 2.1393 0.5248 -1.3344 -0.5636 -1.1345 1.4218 2.4345 1.8282 2.3487 -3.1402 -2.029 0.5316 -2.7702 -2.6339 -3.0735 -2.6518 2.3683 1.426 -1.8981 -1.639 -0.6047 -1.4614 0.7443 -0.1729 -0.9954 0.8026 -0.2202 -0.932 2.7254 2.0427 0.5544 2.2279 2.7946 2.4469 1.0437 -2.3252 0.3504 0.3156 0.3178 -0.4697 0.129 1.0709 0.4613 0.7862 0.0606 -0.265 -0.8406 -0.6458 0.4327 0.9694 -1.0643 -0.9452 1.5906 2.5858 -0.4347 -0.9786 -0.3484 -0.7526 -0.738 1.3465 -1.4877 1.1035 1.8648 0.6078 -0.9856 0.5029 -0.1621 -1.3404 -1.8113 -1.4076 0.2886 -0.0624 1.4585 1.3491 1.6276 -0.5004 -2.1241 -1.6861 -1.2871 1.9765 2.274 1.6832 3.0753 3.0913 2.7885 -0.419 -1.1084 -0.3955 -1.8412 -0.2943 -0.4153 -2.8474 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00007AAA00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 77.4878 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.65 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10014705 185 18113900485053912333 10366900 7 17561080323964635530 10498660 4 18411425024695352356 11089746 13 17894903032220483460 11370993 70 18410576188665177902 11543360 7 15267346206300818024 11961588 58 17968363620364883221 12236239 1 17967810583544082136 12553582 1 18200330865283885024 12788726 201 18200024037178926233 13103583 49 8862373314725169773 13140716 1 17696480954440638418 13224815 77 17846502517180221050 13583140 156 17458068183090778984 14790565 3 17982469095998212225 15196674 1 18343029869440240942 15209294 21 13984661451564294429 15238133 3 15719393889026431822 15375358 24 18409452470749076616 15788980 27 17603307068187582520 16945 1 18200594816794034507 17349148 13 18130782360922268544 18186145 218 18339654329914196255 18608769 82 18410576236664114035 18769570 83 17240472602961126532 19862831 5 18343301440185417855 200 152 17275383209765851135 20645477 70 18341901731950616790 20715895 44 18189046508438685397 20775530 9 14834399291012695093 21709351 56 18335145332124786860 22182313 1 18199770135781440262 231179 274 17967533467331559228 23402539 116 16702307844773540920 23493267 7 17531827756693393227 23557571 272 17822579412034442285 23559900 14 18270970046936954174 2748010 2 17623564654895762123 2838139 119 17242148203427226013 296302 2 18187366531980321792 3286 77 16629953314277803642 34934 24 18409731751045062890 350125 39 18268441307151507347 4028521 119 18411136935352993831 5104073 3 18343032064400905018 5283173 99 18335415708373585764 633830 44 18128554677234087471 9709674 26 18129957688805609550 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 461.59 9.74 2.22 1.57 4.55 0.44 -0.32 -3.39 3.6 0.01 0.3 -1.48 -0.25 0.42 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 976.448 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 257.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 4 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 7 1 -0.68 12 0.06 2 -0.57 21 0.28 22 0.45 23 0.06 57 0.4 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 1 donor 1 2 acceptor 5 5 6 12 13 16 rings 6 3 4 5 6 9 10 rings 6 3 4 7 8 11 14 rings 6 7 8 15 17 20 21 rings 23 8 8 0 0 0 0 0 1 3