1458357 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 16 8 8 8 7 7 7 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 2 3 3 4 5 5 5 6 6 7 7 7 8 8 8 8 9 9 10 10 11 12 12 13 14 14 15 15 16 16 16 17 18 19 19 19 20 21 21 21 23 23 23 24 25 26 26 27 27 28 20 22 13 25 28 24 9 11 13 18 22 22 24 46 9 10 29 30 31 32 11 12 14 15 33 16 17 34 17 18 19 35 36 37 20 21 38 39 23 40 41 42 43 44 45 25 26 27 47 28 48 49 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 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 2.93 -5.3803 6.8492 3.7732 -4.5263 1.8523 4.2589 -3.3478 -4.6857 -2.4976 -3.2038 -1.169 -5.5108 -2.5894 -0.544 -6.8432 -1.2497 0.8313 -7.8404 1.2187 -9.2248 3.0027 0.4124 4.5957 6.0412 6.6852 8.0575 8.1045 -3.4545 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openeye.com 2012.11.26 60.3726 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.758 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 12895355490701363471 10411042 1 18410009910640032044 106641 1 17489303101582158594 10670039 82 15719665486205972799 10917259 69 18190452754875260389 11135609 99 18201437042806821943 11386260 185 16950843725486232957 12166972 35 18201437017068601633 12236239 1 17988928885276214688 12342043 65 16953127454261110281 12516196 113 18411418393735391168 12592606 108 18410854369697338919 12596602 18 17489869332521368378 12645989 146 18335702776088442101 12760667 363 18261680285545851312 13533116 47 18271524307501570777 13540713 4 15938117701885062213 13673619 4 18113054930505398348 13685833 64 18408885135813387734 14068700 675 18272934916369138097 14849402 71 17346026884144877136 14931854 50 17167864115417548978 15183329 4 15140960643106831550 15188451 53 17775286066822795683 15198563 99 16878223052793519052 15320294 125 17632572782190442119 15685185 35 8718528533121184606 15690457 1 18201998841550576623 15706992 2 9295288387200010095 1768 124 17988927743379670182 1813 80 18270698480286362868 18393751 57 12463567378848271452 19841028 212 18340483464676547043 20028762 73 18202284701815861198 2026 5 18336543824336366466 20691028 202 9438817496971476630 20771845 65 18272931656436485672 21033650 10 15647331905579997445 21267235 1 18412262826922927724 21307412 95 17458633332494925339 21585482 111 9799150542669132979 21792934 111 16343983620475101075 22224240 67 11959730477940629269 23389318 12 18335426781695437198 23522609 53 18125473902380041680 23559900 14 17022908998630506764 23569943 247 18041552530527808523 23576562 1 14201973414515811447 25025965 108 18192132808299890434 3004659 81 17748826315617043748 3014063 24 18342739598544587934 4149490 64 18268713986626656395 437815 12 18186803577721870996 57527295 17 17604419683645008737 5758199 1 9439402427960155765 59682541 35 12895070743534670879 5969126 39 18335699395516975204 9953998 17 13110958743599556783 9962374 69 18340479075367514110 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 547.53 24.43 2.73 1.33 0.18 2.08 0.61 -24.92 -2.95 3.51 -0.47 -2.59 0.03 -1.21 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1181.88 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 305 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 35 38 20 18 37 31 23 42 41 40 5 36 33 32 21 22 11 39 34 17 13 25 28 6 30 12 26 14 10 19 16 15 27 29 8 9 7 24 4 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.08 10 -0.14 11 0.12 12 -0.15 13 0.57 14 -0.15 15 0.05 16 0.06 17 -0.15 18 0.17 2 -0.57 20 -0.14 22 0.44 23 0.18 24 0.71 25 0.05 26 -0.15 27 -0.15 28 -0.01 3 -0.28 33 0.15 34 0.15 37 0.15 4 -0.57 46 0.37 47 0.15 48 0.15 49 0.15 5 -0.48 6 -0.57 7 -0.49 8 0.14 9 0.3 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 21 hydrophobe 1 3 acceptor 1 4 acceptor 1 7 donor 5 1 6 18 20 22 rings 5 3 25 26 27 28 rings 5 5 8 9 10 11 rings 6 10 11 12 14 15 17 rings 28 0 0 0 0 0 0 0 1 3