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7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 83.5747 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.809 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10076449 9 18408890629525101554 10190108 129 18334863774958011602 11456790 92 17917161576485184763 11672396 43 18128813230873134783 11961588 58 7781518118249436684 12422481 6 17988638636034564822 13673619 4 18342455920587245020 13690498 29 17676480623082464045 13782708 43 18413100672053021366 14117953 113 18409160001025451551 14123256 34 18187364345894787194 14341114 176 18338230574378953257 14347424 109 16988554728636290936 14420673 8 18334857238550939407 14675019 173 18333732424775152364 14767858 380 15357696379690511206 14856354 85 16950567696971482323 14955137 171 18409727400001060276 15131766 46 14905328825049309792 15301273 46 18343299254041574980 16110190 28 18336541737450635389 173720 79 13686299093190253228 18335252 98 18335137631580688520 18608769 82 18411131434238742670 20554085 129 9151170922886238764 21130935 74 18129938017496820835 21150785 3 13912324581667869722 21267235 1 18409164398850500396 21682296 61 18272366464941879334 21781051 124 18334017194666979354 21859007 373 12319475268232785480 23559900 14 17751070522224222037 23569917 315 18340484595419523975 23569943 247 17916858015922305990 3004659 81 17167859785462474308 3178227 256 18201718453801900454 4107672 100 17313658240363356549 437815 12 18408042926627646289 439807 62 18336263432672148166 44880168 125 18272077327342898015 5104073 3 18189052178739729169 5265222 85 16226053313829642283 5470011 282 17894917313667666798 54728670 133 16199308668779490200 59755656 215 18336541634414280862 636775 8 18336268951884458774 999808 66 18342736291646584686 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 585.07 21.25 3.04 1.53 13.11 0.93 0.23 -18.33 1.72 1.84 -0.47 -0.11 0.1 2.39 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1199.459 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 337.9 Conformer RMSD 7 2011.09.13 1 Diverse Conformer ID List 6 2012.02.08 2 44 67 42 47 18 11 54 12 53 70 69 68 64 4 22 51 58 26 24 49 33 66 17 39 52 36 21 14 3 37 72 71 32 73 60 57 31 29 56 61 43 10 20 1 15 65 19 8 30 38 16 9 23 34 55 50 27 59 28 6 62 41 48 7 45 5 13 25 40 63 35 46 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 19 1 -0.68 10 -0.28 13 0.14 16 -0.15 19 -0.15 2 -0.68 21 -0.14 22 0.14 23 -0.14 26 0.28 27 0.42 29 -0.3 5 0.14 51 0.15 56 0.15 70 0.15 71 0.15 72 0.4 73 0.4 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 1 acceptor 1 1 donor 1 15 hydrophobe 1 2 acceptor 1 2 donor 3 20 24 25 hydrophobe 5 3 4 5 6 7 rings 5 9 14 17 18 20 hydrophobe 6 21 22 23 26 27 28 rings 6 3 5 8 10 12 13 rings 29 6 5 1 2 2 0 0 1 1