65280050 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 16 7 7 7 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 1 1 2 2 3 4 4 4 5 5 5 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 14 14 15 15 16 16 17 17 18 3 12 6 12 6 7 31 32 6 9 10 11 8 13 19 12 20 21 22 23 24 25 26 27 28 29 30 14 15 16 33 17 34 18 35 18 36 37 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 7 4 8 13 19 3 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 1.1467 1.0869 2.4347 -3.34 3.217 2.2129 -2.1287 -0.871 4.4245 2.5102 3.7787 0.4022 -2.3112 -1.7249 -3.0652 -1.8928 -3.2331 -2.6468 -2.005 -0.8153 -0.9936 4.9926 4.1014 5.1132 2.0997 1.6764 3.2 2.9798 4.2894 4.4956 -3.1996 -4.1155 -1.1415 -3.5189 -1.4369 -3.8166 -2.7767 -2.2055 -0.5239 -1.1384 -2.2948 0.759 -0.3524 -1.6416 -2.0624 0.834 2.1309 0.5262 -1.5261 -0.1345 0.6008 0.5137 1.9847 1.8975 2.633 -2.0044 -3.1586 -1.7301 -0.1037 1.0241 1.638 2.3282 2.1753 2.9454 0.5278 -0.4415 1.3066 -3.3042 -2.1296 0.1111 -0.0285 2.5572 2.4032 3.7105 1.1723 -0.7223 1.1188 -0.4251 -0.2825 0.0654 0.0894 -0.7321 0.6793 -0.2347 -1.7018 -0.2168 0.1463 1.1764 -0.8317 1.2285 -0.7798 0.2504 1.1188 -0.773 -1.7723 0.6788 1.7096 0.3951 0.7626 -0.9451 -0.4834 -2.4524 -1.7697 -1.9811 -0.4455 0.2161 1.9509 -1.6566 2.031 -1.5436 0.2903 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03E4183200000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 33.9298 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 35.521 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18413670227180866541 10646746 165 18343300384066503232 10871710 139 18116728489174809181 11370993 144 14056990603810754452 11640471 11 18261955154540795307 11715629 250 18200876291902522846 11725454 13 16590821627110895069 12173636 292 18340764862739011079 13583140 156 17460037275836278305 13618510 140 18338519633835203588 13764800 53 18341901774926345075 14251751 93 18412271640042909662 14251757 17 17701285580183731142 14787075 74 17682400600182950043 15775835 57 18333735693139281972 17492 89 18409162190879530251 18186145 218 18130803247685819390 18981168 100 18200049338556505303 192875 21 18124290741266796053 20449540 30 18411702101762688937 20510252 161 18341614866663251459 20539926 19 18409452449221661524 20671657 1 18194403277660222378 20715895 44 17542486251232280973 21141583 151 18129104592125510336 21524375 3 18408045100050032670 22094290 62 18193275187430796258 22182937 141 18272381845109236865 22749437 52 18411696578187131668 23419403 2 15595516728842419214 23557571 272 17774434022378399194 4028521 119 18343302582504235436 474 4 17822011986603610432 5262128 65 15410597169283460673 7097593 13 17899119542938022322 74978 22 18266461992679450279 7615 1 18261097552651382762 9981440 41 18409438181182478219 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 359.34 7.2 2.99 1.26 3.67 0.09 0 -3.25 1.02 -1.8 -0.24 0.39 -0.06 -0.8 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 734.801 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 211.8 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 50 62 5 44 43 29 58 26 8 41 10 64 63 40 35 24 39 18 61 51 49 27 14 3 59 37 13 33 16 12 36 19 11 47 53 60 55 45 46 42 22 4 2 7 21 9 20 34 28 25 54 48 23 56 32 17 30 31 6 38 15 57 52 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 22 1 0.18 12 0.2 13 -0.14 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 2 -0.57 3 -0.51 31 0.36 32 0.36 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.99 5 0.18 6 0.34 7 0.41 8 0.18 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 7 1 2 acceptor 1 4 cation 1 4 donor 3 2 3 6 cation 4 5 9 10 11 hydrophobe 5 1 2 3 6 12 rings 6 13 14 15 16 17 18 rings 18 1 0 1 0 0 0 0 1 3