71002146 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 53 8 8 8 8 8 7 7 7 6 6 6 6 6 6 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 2 2 3 3 4 5 5 6 7 7 7 8 8 9 9 9 10 10 11 12 12 13 13 13 14 15 15 16 18 18 18 19 20 21 22 22 23 23 24 24 26 27 27 28 28 29 30 30 30 31 31 31 20 22 25 20 42 17 26 49 25 10 14 17 11 21 24 30 31 11 16 12 14 19 15 16 20 28 17 22 32 19 21 23 33 25 27 34 35 24 26 36 37 29 29 38 39 40 41 43 44 45 46 47 48 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 2 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 20 1 13 3 25 2 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 -5.1509 -6.1151 -4.3695 -2.7903 6.3749 -6.8048 -1.3139 0.8539 5.3523 -1.1294 0.2927 0.9604 -3.5113 -0.0518 -3.724 -2.1585 -2.5679 2.9858 2.3368 -4.6699 2.2003 -5.1036 4.386 5.2431 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Szybki TK OpenEye Scientific Software 2019.06.18 103.278 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 66.22 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10462674 296 17331967633959431218 10595046 47 18411136913867523264 10673678 19 17751654375398390508 10835480 77 18261106383436407205 10906281 52 18340784675412714723 11135609 12 17896053186160964611 11135609 187 18263926721162233164 11227688 84 17908138030178992479 11374522 72 16662053749851840380 11443803 9 18188769578929986264 11524674 6 16056874741551423111 11963148 33 18336821017499812578 12107183 9 17618784652347280098 12166972 35 17968098599392254436 12236239 1 18334857199389506877 12516196 113 18273208694832467089 1361 2 18262521506884411772 13617811 41 18265326377673167780 13782708 43 16917342649748957735 14528608 73 18410016542042520180 14767858 380 18409451427177818100 14787075 74 18335138704589127370 14790565 3 18411704257604130480 14840074 17 18060702827031528503 15064986 266 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18410012092056040269 504579 68 18408609141178206126 5104073 3 18341049614596551082 5109719 28 18057881553721439392 59755656 215 18410574032559881740 6086070 43 17203605991684104585 67856867 119 18336544933270358904 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 605.61 17.16 3.47 1.01 0.34 0.62 0 -3.46 -3.51 1.59 0.43 -0.71 -0.27 -0.55 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1343.555 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 333.4 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 1 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 38 1 -0.19 10 0.08 11 0.34 12 0.03 13 -0.14 14 0.08 15 -0.12 16 -0.15 17 0.62 19 -0.15 2 -0.43 20 0.67 21 0.31 22 0.42 23 -0.14 24 0.41 25 0.66 26 0.08 27 -0.15 28 -0.3 29 -0.15 3 -0.68 30 0.27 31 0.27 32 0.15 33 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.4 49 0.45 5 -0.53 6 -0.57 7 -0.28 8 -0.62 9 -0.81 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 2.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 13 1 1 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 donor 1 6 acceptor 1 8 acceptor 1 9 cation 5 7 10 11 12 14 rings 6 18 21 23 26 27 29 rings 6 2 13 15 20 22 25 rings 6 7 10 13 15 16 17 rings 6 8 11 12 18 19 21 rings 31 1 1 0 0 0 0 0 1 3