54718893 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 17 8 8 8 8 7 7 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 2 3 3 4 5 6 6 6 7 7 7 8 8 8 10 10 10 13 14 14 15 15 16 16 16 17 18 18 19 19 20 20 21 21 23 23 22 9 13 34 11 12 9 10 11 11 12 26 9 12 13 15 24 25 14 17 27 23 28 17 18 19 29 20 30 21 31 22 32 22 33 35 36 1 2 1 1 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 8 9 12 13 3 14 1 1 14 13 27 17 29 16 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 -7.7434 2.8883 0.4359 4.5697 0.029 3.775 2.3144 1.3712 2.7283 5.1271 3.6296 1.1443 0.3044 -1.0544 5.635 -3.5367 -2.1625 -3.8035 -4.571 -5.1041 -5.8716 -6.1383 6.0333 5.788 5.1289 2.202 -1.3092 5.7008 -2.0888 -3.0431 -4.381 -5.2992 -6.6676 1.363 6.4019 5.9983 0.931 -1.8417 -2.2203 2.4747 1.8806 0.2909 2.1246 -0.0554 -0.6414 -0.2397 1.6781 1.3872 -0.8641 -0.3749 -0.6494 -0.6238 -1.132 0.7336 -1.5002 1.2146 -1.0193 0.338 -1.8911 0.5313 -1.0776 3.1222 0.6003 0.1139 -2.1929 1.4529 -2.5609 2.2735 -1.7137 -2.4922 -2.1253 -2.6903 -0.4107 0.6086 0.534 0.0028 -0.1499 0.2807 -0.0679 0.2306 0.3926 0.4241 0.0675 -0.0125 0.3081 0.1626 -0.9182 0.072 0.2298 0.2513 -0.2567 0.1018 -0.4061 -0.2269 -1.2175 0.8353 1.1307 -0.2271 -0.1801 -1.6897 0.4579 0.5404 -0.4015 0.2516 -0.6627 0.5545 -2.2101 -0.4854 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0342F1AD00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 73.1336 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.596 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17976252444707442290 10595046 47 18412258472079426819 106641 1 11095872745382838614 10693767 8 18200030638792054142 11578080 2 13191493619163493788 12107183 9 17834956374189626313 12166972 35 18201440298323259209 12236239 1 18131632313770748271 12403259 415 17895183403443333893 13533116 47 17989490740703695312 13862211 1 18408884010664260394 14251757 52 16153714231987942756 14341114 176 18336831978576942329 14528608 73 18410009965851601319 14933364 13 18408042923012985219 15183329 4 18412548686739480937 15196674 1 18409728499712758161 15788980 27 17489587878829550679 17834072 8 18410014325148279438 18335252 114 18342167865604768077 18681886 176 18201712981174711234 20028762 73 18273214171137783414 20612939 158 18408609179500718532 20645477 70 18413109481088883134 21267235 1 18410862070816261347 21279426 13 18410011018076579468 21307412 95 18128278752178875350 21521721 280 11891341945308446964 21641784 216 17313675832512406492 21709351 56 18410004460283699079 220451 1 16877657972541761619 221357 26 18411135814139845132 22224240 67 9295279526117631847 23402539 116 18201714081334828031 23559900 14 18342451582459123969 29717793 49 18060703887708855340 3004659 81 18408603656114688776 3103668 31 18044655304353479572 335352 9 18409168810040408806 3545911 37 18409165507315884163 4073 2 17967817205999037843 4214541 1 18410290333396506723 4340502 62 15719387335059221474 5104073 3 18334573573182678019 59755656 215 18335421231680201927 59755656 520 17385721409669962443 6328613 192 18187091679917463812 633830 44 18261667185900957526 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 441.76 17.86 2.2 0.78 14.55 0.49 0.1 -0.07 4.31 -1.97 0.08 -0.52 -0.21 0.51 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 934.566 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 246.4 Conformer RMSD 7 2011.09.13 0.8 Diverse Conformer ID List 6 2011.09.13 1 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 34 1 -0.18 10 0.44 11 0.69 12 0.62 13 0.08 14 -0.15 15 -0.29 16 0.03 17 -0.18 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.18 23 -0.3 26 0.37 27 0.15 28 0.15 29 0.15 3 -0.53 30 0.15 31 0.15 32 0.15 33 0.15 34 0.45 35 0.15 36 0.15 4 -0.57 5 -0.57 6 -0.42 7 -0.49 8 0.03 9 0.62 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 4.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 2 acceptor 1 23 hydrophobe 1 3 donor 1 4 acceptor 1 5 acceptor 1 7 donor 6 16 18 19 20 21 22 rings 6 6 7 8 9 11 12 rings 23 0 0 0 2 2 0 0 1 11