71197210 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 8 8 8 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 2 2 3 4 4 4 5 5 5 6 7 7 7 8 9 9 9 10 10 11 12 12 12 14 14 14 15 15 15 8 14 13 15 13 6 8 9 6 7 10 16 12 17 18 11 13 19 20 11 21 22 23 24 25 26 27 28 29 30 31 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 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 0.8018 3.4712 2.0245 -0.0239 -2.3575 -1.0889 -3.4968 -0.2276 1.3272 -2.561 -1.4961 -3.639 2.2838 0.504 4.4783 -0.9329 -4.432 -3.3679 1.7703 1.242 -3.5448 -1.7295 -3.8145 -4.4834 -2.7361 1.4358 -0.2099 0.1794 5.3691 4.736 4.1345 2.1934 -1.1702 -0.5762 0.0053 -0.4965 -0.894 -1.4573 1.3025 -0.4375 0.8007 1.7003 -2.2616 -0.7243 3.4976 -1.482 -1.9074 -0.9186 -2.1449 0.3329 -1.3496 1.1211 2.6897 -1.6051 -2.9537 -2.8475 4.0721 4.0211 3.4686 -1.8232 -0.5901 -2.2853 0.1032 0.4528 -1.2427 0.6288 0.2548 0.6772 0.308 0.1581 1.084 -0.2158 -0.2643 -0.9817 -0.0561 -0.3914 -0.5151 1.0398 0.5055 1.1533 1.7266 1.6876 -0.549 -0.6419 -1.8406 -0.9041 -1.1845 -0.3647 0.2537 -1.4371 0.019 -1.0942 -1.1738 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 043E621A00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 39.7604 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1 1 17834115629440330989 10989021 7 18338237166937098073 11206711 2 18041267812528502335 11578080 2 16953059168539108236 11769659 78 18130504244900471251 12138202 78 18192147316223563961 12553582 1 18335134293721648259 13380535 76 17613709740729082105 14178000 29 18342455988615885343 14790565 3 17977671900669639893 14911166 2 18263352612978092493 16945 1 18192419780274556793 17134986 127 16605195366152864540 19141452 34 18131635573862416223 20645477 70 18048583005423184487 20671657 53 18410009978989658863 20871998 22 18339639048583873145 20871999 31 18334009454607910767 21041028 32 18265073430222081073 21061003 4 16916778540323015586 21339142 36 18336260146024673516 21452121 199 18270105954676015849 21501502 16 18339651143391438353 21524375 3 17033323263937415528 22112679 90 18266482956340891184 22213442 358 18411980273424109296 23114952 82 17897993875365101997 23382010 3 16878229778232385290 23402539 116 18336543829105398910 23419403 2 17986644104472071201 23532345 42 18341039796617777442 23557571 272 18270967825974177110 23559900 14 18195519291354190194 2748010 2 18263909055766098265 3071541 250 18336271253047529625 7364860 26 18196371648255487473 81228 2 18194977231309345928 81539 233 17684923996389835237 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 291.09 6.26 2.95 0.95 2.69 2.73 -0.05 -6.12 -1.35 -0.12 -0.69 0.07 -0.27 -0.14 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 593.115 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 170.3 Conformer RMSD 7 2012.11.26 0.6 Diverse Conformer ID List 6 2012.11.26 1 73 61 21 62 10 67 59 71 60 9 36 45 48 56 46 20 65 22 74 37 19 70 54 4 41 55 63 51 69 72 75 25 8 18 66 23 68 64 50 34 39 28 49 53 47 43 7 30 26 13 32 12 27 16 33 42 15 57 44 52 17 3 2 5 35 24 40 6 38 11 58 31 29 14 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 17 1 -0.36 10 -0.15 11 -0.15 13 0.66 14 0.28 15 0.28 16 0.15 2 -0.43 21 0.15 22 0.15 3 -0.57 4 -0.14 5 -0.14 6 -0.15 7 0.14 8 0.08 9 0.2 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 4 1 1 acceptor 1 12 hydrophobe 1 3 acceptor 6 4 5 6 8 10 11 rings 15 0 0 0 0 0 0 0 1 1