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2019.06.18 45.671 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 10519693519553061076 10622 236 17341509101565077391 11135609 12 18335423495286449856 11552529 35 17056389252382031247 117089 54 17970640798624382763 12166972 35 17530690918285400732 12403259 118 13182731585047118544 12422481 6 17846230941992260620 12633257 1 17274548731690112281 12760667 363 18201711839050916588 13103583 49 17632020856906332968 13782708 43 18261669291093887080 13941219 33 18343868835197654787 14279260 333 18189330187778585018 14950920 106 17202764937437649218 15064986 266 18410573951035261196 15064986 96 18130242479871976315 15183329 4 13912322378982598082 15684393 108 17822303388041598454 16110190 28 18201722902860050308 16994733 274 13469594113775541563 17844677 252 18272649039741947428 18927931 339 18342457019671585924 19246450 95 17844546430545092057 20281389 69 10231752306380159924 20511986 3 10735875041925454476 20771845 38 18201718401956851015 21403212 168 18060146410466883299 22122407 14 14692287412869523362 23522609 53 17702684283581957632 23559900 14 18270662260695507256 23569914 2 14616902525365011467 25025965 108 17985241029368454294 25269216 80 15936417745001624107 2838139 119 10807394973996639321 3383291 50 18341035385876645207 3711267 37 12966255334664134810 4058900 60 17611453143959985517 4073 2 18338233770272296136 474113 269 18268146638737753631 484985 159 18333732395253174049 4938544 92 13470682642342986288 497634 4 16370721534868876599 5104073 3 17345749832303504802 513202 73 18409735058054102729 5372103 7 12246851356882062547 5486654 36 18412548678213558336 559249 180 18269829827092221100 563151 74 14692304914628853604 56633871 153 18271527627775028127 57676310 167 18124038923767921113 58260988 114 18041578965687336385 6431902 208 18411416185969187710 999808 66 18334583425537220858 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 564.95 17.96 3.45 1.66 35.17 0.36 0.24 -13.69 3.34 -0.93 0.16 -3.59 -0.75 2.17 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1236.147 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 303 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 2 16 35 32 24 12 3 23 17 34 31 25 8 13 21 19 5 11 26 14 15 9 29 20 27 7 33 30 28 6 4 1 22 18 10 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 39 1 -0.34 10 -0.55 11 -0.62 12 -0.56 13 0.39 14 0.34 15 0.28 16 -0.14 18 1.02 19 0.65 2 -0.34 20 -0.15 21 0.19 22 0.12 23 -0.15 24 -0.15 25 0.54 26 0.4 27 -0.15 28 -0.15 29 0.16 3 -0.34 30 0.07 31 0.48 37 0.15 38 0.15 39 0.15 4 -0.34 40 0.4 41 0.4 42 0.37 43 0.15 44 0.15 45 0.15 5 -0.19 6 -0.43 7 -0.57 8 -0.7 9 -0.85 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 5.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 10 donor 1 11 acceptor 1 12 acceptor 1 7 acceptor 1 9 donor 3 8 9 19 cation 6 11 26 27 28 29 30 rings 6 16 20 21 22 23 24 rings 6 6 8 13 14 15 19 rings 31 3 3 0 0 0 0 0 1 4