53317890 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 8 8 7 7 7 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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 20 21 21 21 19 20 9 19 37 14 19 47 17 18 20 7 8 12 13 10 22 23 11 24 25 10 11 26 27 28 29 30 31 32 33 34 35 36 15 16 38 17 39 40 18 41 42 43 44 45 46 21 48 49 50 2 2 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 1 1 1 1 1 1 1 1 1 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 50 0.513 -6.0232 1.57 -0.7213 -3.9687 4.6002 3.6242 4.1355 2.9276 3.3605 3.8843 4.6125 6.0329 -2.0255 -3.013 -2.5647 -3.4689 -3.0209 0.4605 -5.244 -5.6708 2.6637 4.0035 4.8795 3.2134 2.9421 4.2716 2.6 3.4881 4.8388 4.9358 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OpenEye Scientific Software 2019.06.18 33.9404 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 35.573 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10014705 185 8862939481308278177 10319926 262 16271662099842505221 10498660 4 11097862882349587374 11796584 16 18049439241491794086 12596602 18 17418374713853432458 12633257 1 16056591092772516445 12760667 363 18412262852946120727 12892183 10 16343429414183920356 13533116 47 18271243936362928393 13551218 46 18343865519952855279 13583140 156 16415189023464854640 13914758 101 18130785656243677517 13955234 65 18196934598288484992 1420 369 18412260644578407114 14251740 57 18060145314823429454 14251764 75 11598848814543587458 14341114 328 15697997478585920024 14528608 73 11674875615275827659 146900 427 17202756142036087408 14848178 5 18410007775734817447 14848178 96 8862938381707031734 15183329 4 16298378055355328559 15188451 53 17846774127028418575 15238133 3 11095871684625922186 15342168 16 9943808885013839905 15880784 105 18131351912261523162 17857418 61 18413671305286307479 17870717 6 16950280715825150995 17959699 21 10737275853571322311 1813 80 18334299776917051741 18222031 100 18333448755143746112 19377110 9 16844998130357575112 193927 3 18409736157291111841 19784866 240 18334579062035012309 19784866 34 10015866474593426085 20028762 73 18060416945176415927 20281475 54 18410015395059801428 20403669 9 18410860962124063199 20645477 70 18040996284469462172 21033648 29 13686034085308053633 21315764 119 17095796642976114447 21774942 28 12973873807065402606 22289505 5 12179846091914464334 23402655 69 11818995179976177056 23503953 91 15410890786106420501 235170 7 15719679766640311498 23559900 14 16878509054196643205 270888 7 9655282744745754754 2838139 119 9007070049598866931 3004659 81 17822008718228528180 3014063 24 18201146759142110175 312425 54 17988927751605198843 314194 84 18338240469608771145 3472631 163 8430313541388690411 34797466 226 15936702565662815487 351380 3 18412263943224320206 4259306 186 18186804681717934831 44062 13 18115300064841017981 46194498 28 17023187179572582158 5104073 3 17917707964126808104 559249 180 18411702050587045793 59682541 52 14563074949588368027 76465 3 18408885105574705716 7970288 3 18411134783785946599 960060 61 17313107466383573940 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 405.49 15.06 2.31 1.37 4.28 0.42 0.01 10.93 1.03 -0.5 -0.15 0.38 -0.02 -0.57 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 813.34 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 235.9 Conformer RMSD 7 2011.06.29 0.8 Diverse Conformer ID List 6 2012.02.08 1 18 88 68 112 28 82 54 92 5 77 57 98 105 55 74 86 58 66 53 20 35 83 61 30 13 100 33 76 115 80 117 81 111 40 106 19 93 56 113 116 38 62 67 3 78 29 63 34 99 95 42 11 32 84 2 24 96 103 119 101 14 31 21 121 102 79 71 94 22 50 36 49 44 91 15 12 27 120 90 46 65 37 109 7 52 89 73 9 104 17 10 72 23 69 26 114 6 87 97 16 51 75 41 39 64 4 45 108 70 122 8 48 107 110 25 118 47 59 43 60 85 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 14 1 -0.57 14 0.3 17 0.3 18 0.3 19 0.69 2 -0.57 20 0.57 21 0.06 3 -0.73 37 0.37 4 -0.73 47 0.37 5 -0.66 9 0.3 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 7.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 7 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 3 6 12 13 hydrophobe 6 5 14 15 16 17 18 rings 6 6 7 8 9 10 11 rings 21 0 0 0 0 0 0 0 1 3