2422023 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 7 6 6 6 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 2 2 3 3 4 4 4 5 5 6 6 7 7 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 19 19 20 20 21 21 22 23 23 24 24 26 26 26 27 27 27 28 28 28 10 18 27 25 26 5 7 11 6 10 8 9 8 12 29 14 17 13 15 30 16 31 19 20 18 32 16 33 34 21 35 22 23 36 24 37 22 38 39 25 40 25 41 28 42 43 44 45 46 47 48 49 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 2 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 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 48 49 -0.8153 1.9299 4.3619 -2.604 -1.6728 -1.8827 -3.4108 -2.9787 -1.0923 -0.6698 -2.7704 -4.4488 0.6736 0.0489 -3.75 -4.6113 -1.4668 0.8157 0.9321 1.5928 -0.7 0.4412 2.1843 2.8449 3.1407 4.8637 2.6676 6.3764 -3.4087 -2.1007 -5.0989 0.3485 -3.9176 -5.3949 -2.3533 0.2136 1.391 -0.9923 0.9905 2.3641 3.5861 4.5273 4.5306 2.0741 3.0762 3.52 6.7965 6.7693 6.7248 0.4614 -3.6823 2.5676 1.2111 0.3065 -0.8956 0.576 -0.727 -2.0717 0.6118 2.5467 1.3447 1.1328 -2.3083 3.2666 2.6343 -2.9781 -3.4513 1.3153 1.4078 -4.1212 -4.3578 1.8018 1.8943 2.0913 2.1591 -4.87 2.1342 -1.4721 2.9672 0.8856 -1.611 4.3062 3.2372 -2.8086 1.1122 1.265 -4.8264 -5.2648 1.9679 2.1184 1.1491 2.8703 -5.7693 -4.8563 -4.8933 1.8346 3.1216 1.437 2.6464 -1.2597 -0.0905 -0.021 0.4363 -0.2046 -0.9601 -1.0856 0.028 1.4177 0.3467 -1.5622 1.0157 -0.7384 -0.2236 -1.2094 1.0198 -0.5129 -0.3219 2.0001 1.2453 0.4789 -0.6975 1.6245 0.2757 -1.3622 -0.9752 -1.3105 -1.7418 1.0868 -2.2992 -1.5177 0.03 -1.6554 1.6263 -1.108 3.0568 2.0181 0.7071 -1.7556 2.3868 -1.6285 -2.126 -1.172 0.041 -1.662 -2.2747 -1.046 -0.5412 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0024F50700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 100.1075 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.698 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10190108 129 18126007303200760607 105312 117 18334577983766372748 10675989 125 18196655090712783152 107951 10 18411703218063692437 11045515 52 17330271667600672543 11049842 53 18338221692539534048 11578080 2 13855562139354827997 12156800 1 16227489263294055771 12714826 92 17764309844027075746 12788726 201 17681260380638235027 13257819 37 18262226850388741303 133893 2 18124866864312143369 13690498 29 17760947520975685532 13941206 138 18335137600671807706 14114211 68 18411699851448466709 14251757 5 18120374521298397764 14713325 29 18117568528953458795 14955137 171 17339012832845164963 15064981 113 18335965529176577236 15163728 17 18334857195221608109 15210252 30 17833546791324006962 15230672 131 18334582344112732942 15439362 3 18192712250162161324 15463212 79 18117262864747713656 15775530 1 18189059703427343667 167882 2 18266462005600963892 1813 80 17474932248109573171 19315092 285 13973403462440944044 20600515 1 17121661387046474771 20642791 178 18264475213748665314 20642791 239 17834120745094286931 21133410 230 17974602313492113258 21756936 100 17240766237164734192 21792964 463 15880724972651256358 22907989 373 17974565011526158629 23366157 5 18047736119317873689 23419403 2 17684408020857441857 23559900 14 18199455585477289250 24771750 20 18266741277565472245 3298306 158 18343576348236208854 4409770 3 18049437342372652302 5081480 168 17546137737753093013 5085150 59 18342447146206397202 5265222 85 18339644568060427780 70634741 139 17909570672729967500 9981440 41 18338786914087270195 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 553.64 8.58 6.52 1.76 6.84 9.5 -0.67 -11.9 5.47 3.1 0.83 0.43 -0.33 1.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1225.471 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 298.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 10 42 6 34 29 28 7 4 32 40 45 23 26 18 20 33 22 11 31 5 27 35 38 30 12 39 37 16 24 41 21 19 36 8 2 25 17 44 15 14 43 3 13 9 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 40 1 -0.57 10 0.57 11 -0.18 12 -0.11 13 0.09 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.08 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.08 26 0.28 27 0.28 29 0.15 3 -0.36 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.33 40 0.15 41 0.15 5 -0.24 6 -0.05 7 -0.2 8 -0.15 9 0.05 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 5 4 5 6 7 8 rings 6 13 19 20 23 24 25 rings 6 4 7 11 12 15 16 rings 6 9 14 17 18 21 22 rings 28 0 0 0 0 0 0 0 1 1