45488547 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 8 8 8 7 7 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 1 1 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 13 13 13 14 14 14 15 16 17 17 18 18 19 19 20 21 21 22 22 23 23 24 17 18 15 16 6 11 34 12 13 14 7 8 25 9 26 27 10 28 29 10 30 31 32 33 12 15 16 17 35 36 18 37 38 19 20 39 40 41 42 20 21 22 23 43 24 44 24 45 46 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 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 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 2.7938 -1.0442 -1.393 1.2759 1.0825 2.3354 3.6398 2.0593 3.5233 2.5035 0.1031 0.0151 1.9883 1.5174 -1.1198 -1.3082 2.2834 1.8338 -2.4306 -2.5214 -3.5925 -3.7747 -4.8395 -4.9305 2.4836 3.8236 4.4831 2.6787 1.0164 3.1698 4.4934 2.9284 1.6488 1.1694 2.9228 1.5597 0.7612 2.4233 1.3859 3.04 2.2612 0.9329 -3.5481 -3.8723 -5.7396 -5.9016 3.7567 -2.6897 2.5416 -1.3015 1.5351 -1.3939 -1.8327 -2.5214 -3.3498 -3.7913 -0.6311 0.6885 1.7448 2.1507 -1.4861 1.3399 3.2335 3.6217 -0.8552 0.5085 -1.6358 1.0972 -1.0473 0.3176 -0.454 -1.3537 -1.5922 -2.3845 -2.5818 -3.623 -3.8356 -4.5184 -4.271 -2.1248 1.2035 1.3696 2.0567 1.6447 3.7945 3.3949 4.0672 4.1909 -2.7027 2.1599 -1.6538 0.7755 -0.0766 -0.6374 0.363 -0.5773 -0.036 0.4045 -0.2496 1.3914 -0.3803 0.6693 -0.3549 -0.1026 -1.1654 1.2179 -0.4107 0.1299 -1.3053 0.9742 -0.1867 0.0744 -0.2374 0.2864 -0.0261 0.2354 0.9351 -1.2167 0.4096 2.2868 1.7177 -1.3813 -0.2336 1.3688 0.1785 -1.166 -0.9788 -2.1021 2.0056 1.5697 -1.5926 -2.0795 1.8779 0.7164 -0.4396 0.4921 -0.0656 0.3998 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.05.05 02B619A300000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 76.1817 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.77 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10162869 55 17695632849953597569 10411042 1 18267304222965832959 1100329 8 18338515347922280218 11045515 52 18044380413787466500 11578080 2 17604976044965318836 11582403 64 16340025545660415560 12160290 23 17187818949833144078 12403259 226 18335979749617517141 12553582 1 18265606581170429027 12788726 201 17684934600785798538 13004483 165 17830730950540053978 13140716 1 18194675101982289906 13533116 47 18411136979020279875 13540713 5 18201720678694816319 138480 1 18411136905166831896 13955234 65 18338803411273055537 14178342 30 17837476810958822531 14787075 74 18187653466388408778 14790565 3 18050006889580995608 14955137 171 18051998947104949427 15664445 248 18270696268357184534 15927050 60 18124598836208643206 1813 80 18115580444611409586 19591789 44 18051133893304235702 20028762 73 16901881596539562047 20567600 347 18046622588326149482 20600515 1 17912930474377026532 20671657 1 18412546547898482591 21033648 29 17272265991180232979 21120745 212 17980498762923905598 21421861 104 18408884044401422457 2255824 54 18335140920681741982 22907989 373 17469885481169375982 23366157 5 18260829327685294045 23419403 2 18043224917034004471 23559900 14 18410285892089261787 25147074 1 18201723964281403247 3091708 16 9575446105714114050 314173 41 18338240345002472074 335352 9 18195810661803448285 350125 39 18410579457494219965 43471831 8 18122620823553528273 4409770 3 17179113016411174524 458136 41 18264501756857739113 5104073 3 18340780308190663187 58807428 26 18053085504995452720 6443956 14 18410853257411546664 7097593 13 18411412882649025459 7364860 26 18412543245131987400 84936 182 18269559510129107600 90316 7 17904476299105553778 9981440 41 17977098290542911297 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 466.34 7.51 5.11 1.01 7.44 2.15 -0.07 -3.84 -0.13 -6.72 -0.35 -0.66 0.31 -0.77 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1015.254 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 252.7 Conformer RMSD 7 2010.05.05 0.8 Diverse Conformer ID List 6 2010.05.05 1 9 8 3 10 7 2 4 5 6 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 25 1 -0.56 11 0.11 12 0.11 13 0.37 14 0.37 15 0.47 16 0.47 17 0.28 18 0.28 19 0.09 2 -0.57 20 0.09 21 -0.15 22 -0.15 23 -0.15 24 -0.15 3 -0.57 34 0.4 4 -0.87 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.84 6 0.37 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 5.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 5 cation 5 6 7 8 9 10 rings 6 1 5 13 14 17 18 rings 6 11 12 15 16 19 20 rings 6 19 20 21 22 23 24 rings 24 0 0 0 0 0 0 0 1 3