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ncbi.nlm.nih.gov 2019.06.18 61.075 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 16823869571331495274 10258939 38 16226046644267853558 10675989 125 18271248338583711072 10985338 8 17275114937656304365 11136131 41 18338790212617600057 11399510 152 18190201099924142425 12107183 9 18196655086897097499 12788726 201 17834121844648151934 131258 38 18115026290439611659 13140716 1 18121766499161635620 13782708 43 17531810135007586627 13955234 65 18408882970733509667 14400156 188 18335147479018448626 14400156 260 18125457323177842944 14415360 78 18192726759136472388 14790565 3 17838054063249421741 14849402 71 18339646740828582860 15439362 3 18126570261343462780 15475509 84 18049722910706247669 15878777 1 17761246256703091046 16758388 162 18191871112000174041 16992752 21 17977673013804557118 17980427 26 18268414897012801207 18393751 57 17903355154603363281 19302320 297 17984441642119334217 19319366 153 18198617933742406753 21796203 349 18337959965511928059 23845131 108 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69 25 62 6 57 61 26 8 50 10 67 43 28 64 66 15 71 7 14 75 24 4 2 34 55 3 53 30 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 39 1 -0.19 10 -0.18 13 0.48 14 -0.33 15 0.27 16 0.27 18 0.05 19 0.58 2 -0.57 20 -0.15 23 0.28 25 0.41 26 -0.15 27 0.26 28 -0.15 29 -0.15 3 -0.68 30 -0.14 31 0.08 32 -0.15 33 -0.15 34 0.19 35 -0.15 36 -0.15 37 0.28 4 -0.36 5 -0.66 6 -0.81 60 0.15 64 0.15 65 0.15 66 0.4 67 0.15 68 0.15 69 0.15 7 0.05 70 0.15 8 0.18 9 0.3 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 12 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 6 cation 1 7 cation 4 18 21 22 24 rings 5 7 10 14 17 20 rings 6 17 20 26 28 29 31 rings 6 30 32 33 34 35 36 rings 6 5 8 9 10 13 14 rings 6 6 8 11 12 15 16 rings 37 1 1 0 0 0 0 0 1 1