60194011 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 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 1 1 1 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 8 8 9 9 10 10 11 11 12 13 13 14 15 15 15 16 16 17 17 17 18 18 18 19 20 20 20 21 21 22 22 23 23 24 24 25 25 27 27 27 14 22 51 26 27 8 9 14 11 13 35 12 19 41 8 9 10 11 28 29 30 31 12 16 32 33 13 22 34 15 17 18 36 19 23 21 37 38 20 39 40 24 21 42 43 44 45 46 47 25 48 26 49 26 50 52 53 54 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 13 5 12 22 34 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 -3.6142 5.2495 2.1343 -1.9653 1.7855 3.2165 -0.0181 -0.8772 -1.2877 1.1172 0.5478 2.4239 2.8939 -3.204 -4.0507 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-1.3283 -0.1729 -0.7775 -1.609 -0.0262 0.0137 -0.1828 -0.6482 -0.2472 0.7778 -1.0364 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03967CDB00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 66.4243 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.154 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 17477171278927615184 10411042 1 18050851017989650530 10622 236 17772723114542576383 10940486 97 16318956192833000438 1100329 8 18053100915480795128 11014199 57 17908426853253694642 11056379 131 16827286836771184694 11135926 11 18410851075098668549 11136131 41 18262507195842560898 11421498 54 17346334707864681433 114674 6 18261112959110744819 11488393 25 18335428945567982154 11719270 70 18338790208459152424 12107183 9 17910967842480815513 12553582 1 17688868636130503067 12969540 37 18263082115489715750 13009979 54 17629765565352944842 13140716 1 18198332055965132664 13257819 37 18044958976358595884 13402501 40 18261675995047336195 13533116 47 18342736326465135337 13692114 37 17910099549530994338 138480 1 18339081467123501738 13911987 19 18119828029628558580 14659021 117 17039782868823027634 14790565 3 18121787393676870772 14844126 61 17038389791700506162 14863182 85 18335710493548716916 14866123 147 18051690242357309194 15352361 1 18194683666369195699 15927050 60 18269838782146785502 16728300 4 17607209170973455136 17138139 8 17342077545271870887 17492 89 18267864986923013619 18681886 176 18045781457710812768 19319366 153 18199744906974218885 19591789 44 18050569839380747520 20028762 73 18056757856404532886 20101258 96 17763756390394227170 20645477 70 18335133202947322977 20775438 99 17614238270646438621 20775530 9 18118966876095869643 21133410 32 16303226871179822906 21197605 99 17976827802779092827 21344244 181 17986978386720117422 21781051 124 18043263525223248872 221490 88 18337391513477806623 22956985 138 18336261224721263642 23559900 14 18192986028873390675 3178227 256 18265906941113001065 3421961 26 18340204094571012163 350125 39 18409449215538601056 3737641 26 18340496590476073709 4280585 95 17903629679658526386 484989 97 18264506121003473846 5265222 85 17976269246060198684 5309563 4 18124313809795132039 613672 6 17905304252899824547 6433294 58 18409730673114253819 6442390 28 18122907791788213676 6669772 16 18342182215316922470 6679774 75 18188755263392591410 9709674 26 18264482893724962813 9777508 108 17333362901382067328 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 523.1 10.3 5.66 0.88 13.48 5.54 -0.14 1.02 -0.25 -9.34 -0.19 0.59 -0.3 0.49 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1145.72 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 286.3 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 9 3 6 5 8 7 4 10 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 28 1 -0.57 10 -0.16 11 0.27 12 -0.33 13 0.45 14 0.57 15 0.06 19 -0.15 2 -0.68 22 0.28 23 -0.15 24 -0.15 25 -0.15 26 0.08 27 0.28 3 -0.36 35 0.36 4 -0.51 41 0.27 48 0.15 49 0.15 5 -0.9 50 0.15 51 0.4 6 0.03 7 0.16 8 0.22 9 0.22 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 13 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 5 cation 1 5 donor 1 6 cation 1 6 donor 4 4 7 8 9 rings 5 15 17 18 20 21 rings 5 6 10 12 16 19 rings 6 16 19 23 24 25 26 rings 6 5 7 10 11 12 13 rings 27 1 1 0 0 0 0 0 1 1