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2019.06.18 66.152 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10290309 65 18341624689528166670 10305334 12 17313101930039199209 105312 117 18335419054084479229 10675989 125 18050852108953119504 10940486 97 18263647445340523956 11297750 10 17769086083978647481 11578080 2 18261680255649528047 12422481 6 17968098586538942220 12522641 33 18335975360615147717 12597179 24 18262515888687023229 12988421 55 18271542926210984753 13540713 4 18045240266762209571 13911987 19 18341609287601363705 14866123 147 17984151627650431546 15230672 131 18411141312964197310 15324884 4 17608398765181954089 15361156 5 17901113233330302056 15439362 3 18122059793783479933 20511986 3 18041268946896371144 20554085 129 18057866001322762528 20609170 92 18409168788248990127 20771845 165 18116713997913201293 22182313 1 18044678429163366457 23569943 247 13756421457429878964 25019877 29 18335136454142913869 25223398 141 18335420226515735009 3103668 31 18195517323958800423 3383291 50 17984994936052681226 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18 3 13 15 38 20 23 2 25 36 33 41 26 43 19 24 31 42 39 21 30 5 16 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 40 1 -0.68 10 0.22 11 0.22 12 -0.16 13 0.45 14 -0.33 15 0.27 18 -0.15 19 0.28 2 -0.57 22 0.69 25 -0.15 26 0.26 27 -0.15 28 -0.15 29 0.08 3 -0.36 30 0.12 31 -0.15 32 -0.15 33 0.28 34 -0.15 35 -0.15 36 -0.15 4 -0.81 5 -0.51 57 0.15 6 0.05 61 0.15 62 0.15 63 0.37 64 0.4 65 0.15 66 0.15 7 -0.55 70 0.15 71 0.15 72 0.15 8 0.16 9 0.27 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 9.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 13 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 cation 1 6 cation 1 7 donor 4 5 8 10 11 rings 5 16 20 21 23 24 rings 5 6 12 14 17 18 rings 6 17 18 25 27 28 29 rings 6 30 31 32 34 35 36 rings 6 4 8 9 12 13 14 rings 36 1 1 0 0 0 0 0 1 2