69899679 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 17 9 8 8 8 7 7 7 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 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 12 13 13 14 14 14 15 16 17 19 19 20 21 21 21 22 22 23 23 24 25 25 26 24 9 11 10 12 13 21 18 19 34 16 20 18 20 10 13 27 28 29 12 15 17 30 31 15 16 18 32 17 33 22 23 35 36 37 38 24 39 25 40 26 26 41 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 2 1 1 9 3 10 13 27 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 -7.0837 -5.5662 3.2643 4.445 4.7631 -1.6528 0.1527 -1.811 4.5676 5.2025 2.5324 3.1002 5.3963 0.358 1.1623 0.9152 2.2911 -1.0187 -2.942 -1.1687 5.4885 -3.6338 -3.5313 -4.9148 -4.8123 -5.5041 4.4387 6.2182 5.2576 6.4079 5.4598 0.7435 2.7494 -1.1529 -1.7772 5.5527 6.4915 4.9549 -3.1915 -3.0037 -5.2588 -2.1302 -0.1947 -1.0075 1.5652 -3.2337 -0.0578 3.5604 2.2593 -0.8547 0.4371 0.1475 1.3901 -2.0678 1.2007 0.0502 2.456 2.5271 1.1733 -0.5482 3.4022 -4.4104 -0.1232 -1.4604 -0.6103 -1.9476 -1.5225 -0.8373 0.5469 0.471 -1.9894 -2.1406 -0.93 3.4895 -0.5968 4.2958 -4.5238 -4.38 -5.2719 0.5758 -1.7995 -2.6583 0.3262 1.982 -0.1856 0.346 0.496 -0.7679 0.1125 -0.3936 0.3937 -0.1039 -0.1181 0.1493 -0.0025 -0.2634 -0.341 0.0321 0.2373 -0.4662 -0.5069 -0.1045 0.1599 0.6274 -1.3822 0.8862 -1.1234 0.0108 1.4848 0.2902 -1.1996 0.412 -1.0951 -0.5531 0.4599 -1.4698 -0.038 -0.9266 0.5965 0.5701 1.332 -2.2702 -1.8143 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042A959F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 94.6337 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.964 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18339078173659474404 10411042 1 18410572864502707540 10688039 33 18259982699706627677 117089 54 18267590096369493094 11763715 3 18263665995288555180 11796584 16 17241036708481776665 11963148 33 18337382851120257486 11991303 11 17680145171243362437 12107183 9 18271537403468669393 12236239 1 17915746573343794485 12422481 6 17632019645609764959 12553582 1 18339348755817712231 12596602 18 17131275791006324400 12760667 363 18408040689018412451 13103583 49 18060146452889139281 13140716 1 17837480122748424968 13533116 47 18340486767601057291 13540713 4 18265313080596785908 13544653 18 18334856147075306613 13551218 46 18412824694360461199 13685833 64 18261674887114708531 13690498 29 18267033756543723006 13782708 43 17531811398070629579 13911852 28 18410853257100303711 13955234 65 18198054988005247632 14251764 30 18408323293756326811 14347332 77 18336826377802672150 14739800 52 16556497373372824513 14790565 3 17328868110838745740 14866123 147 18196089933193085913 15042514 8 18194965145213586204 15475509 84 17846506923965179305 15537594 2 18340773736020196886 15728490 83 18049159965048618850 16120349 21 18055925302753002635 17492 89 18337950070418123414 1813 80 18336277820205798989 19301676 85 17040344723522917223 19301679 30 18340493283567858351 20028762 73 18201718487302322567 21267235 1 18412829101545175860 21279426 13 18188198819860383357 21478907 32 18410852118849632732 22950370 63 18411702109925381645 23522609 53 18123785090377924124 23559900 14 18124018041678482472 23569914 152 17543871687211533223 314194 84 18337954600806566062 3421961 26 18340202011158828840 345986 75 17917713508623716480 34797466 226 16226047850836788519 3680242 22 18341339945769847711 3737641 26 18409166584688342586 46194498 28 17313940960474401173 465052 167 18341898540441405591 5104073 3 18128810864176680432 513202 73 18334861567830156801 56633871 153 18272649039356916959 6422251 121 18188486870095297723 70251023 43 18407758140415955128 7970288 3 18410008853492644507 88748 71 18336827477430253534 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 497.11 15.6 4.35 0.96 8.31 0.92 0.1 17.67 2.95 -5.41 0.14 1.38 0.24 -0.52 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1087.424 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 271.2 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 61 58 47 18 50 15 44 54 8 64 45 63 23 35 25 75 28 49 5 72 10 67 20 59 46 29 21 34 32 9 60 26 65 55 33 19 66 24 73 38 36 27 6 48 14 11 56 13 76 42 70 51 53 52 57 43 74 39 7 41 37 22 12 69 3 16 17 2 62 68 31 40 4 71 30 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.18 10 0.28 11 0.08 12 0.08 13 0.28 15 -0.15 16 0.31 17 -0.15 18 0.41 19 0.1 2 -0.19 20 0.47 21 0.28 22 -0.15 23 -0.15 24 0.19 25 -0.15 26 0.18 3 -0.36 32 0.15 33 0.15 34 0.4 35 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 5 -0.56 6 -0.6 7 -0.62 8 -0.62 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 3 6 8 18 cation 3 7 8 20 cation 6 11 12 14 15 16 17 rings 6 19 22 23 24 25 26 rings 6 3 4 9 10 11 12 rings 6 7 8 14 16 18 20 rings 26 1 0 1 0 0 0 0 1 3