8272 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 35 35 35 35 16 8 8 8 8 8 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 2 3 4 5 5 5 5 6 9 9 10 10 11 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 25 26 27 24 25 26 27 6 7 8 13 11 28 38 29 39 12 14 15 13 16 17 18 20 19 21 22 30 23 31 26 32 27 33 24 34 25 35 23 36 37 28 29 28 29 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 2 2 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 2 2 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 -2.5856 5.1004 -4.8932 2.5847 -0.2237 0.0031 -1.5831 0.9325 -4.6942 4.8146 0.0168 0.0193 -0.1239 -1.2545 1.312 0.1586 -0.1378 -2.3181 1.372 -1.3477 2.43 0.1436 -0.0044 -2.5018 3.6056 -3.4723 2.5474 -3.5642 3.6642 0.2698 -0.2431 -2.2882 0.5103 -0.5248 2.4036 0.248 -0.0106 -4.5784 5.4783 -3.9671 -0.4752 -0.2795 -3.4083 2.542 0.9233 2.7983 3.1296 -2.7693 -2.542 0.4193 1.6785 2.8742 -0.4413 -0.3799 1.7481 4.1253 -0.0574 -1.3603 -1.6083 -0.1267 2.9997 4.1792 -2.3897 -0.852 -0.8385 -2.0857 -2.0048 -1.8316 0.8512 5.0298 0.8508 -1.5559 -1.9049 0.641 3.0587 5.1396 -3.5342 -2.2311 -1.9602 -1.7634 1.7911 2.4867 -1.7961 -1.6522 -2.2216 -2.438 -0.0369 0.5228 -0.2732 0.5974 -0.1032 -0.2092 -0.0582 1.9805 0.4787 0.6086 0.9333 -0.9692 -0.8543 2.6098 1.8633 -0.9111 -0.6592 0.6666 1.1283 -0.0933 0.3322 2.5812 -0.1084 1.2004 1.567 -1.6156 -1.6227 3.69 2.3712 -0.6266 -0.1169 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000205000000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 72.4719 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 60.974 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10162869 55 17987813917691104929 10165383 225 16470415083241151276 10764073 3 15263724298650022762 11069576 57 17122230241915699975 11578080 2 18337652192239149197 12160290 23 17978493248655185206 12173636 292 17624415281927578288 12422481 6 17615707137098377753 12553582 1 18411979169618215855 12714826 92 18337096861530817382 12788726 201 18267596718881093770 13004483 165 18339083691932151712 133893 2 17975399528088213411 13583140 156 16376380515543944896 14787075 74 18124033687922458500 14863182 85 17114366599320168727 14955137 171 18126312893527210435 17980427 23 16702017600149027257 17980427 26 17197132272629512309 1813 80 18261105326584009578 20567600 347 16973911693837469719 20600515 1 17345499036162554561 21033648 29 16487257647311575915 21120745 212 18269859565640729868 22907989 373 18194961842636378508 23366157 5 17981319307350490515 23419403 2 18199163192288186249 23559900 14 17630605841735467783 23598288 3 18264198115544453054 25222932 49 16046732034612055567 3380486 145 18195495208744217187 345986 75 18261950726640984819 352729 6 17762044454857945703 4409770 3 18122333593468373175 469060 322 17822873995547168232 59444896 2 17760417366538312213 6086070 43 18341603829472915991 7097593 13 18200591539850136147 9981440 41 16764173907132078746 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 595.08 7.5 5.74 2.54 1.05 3.21 0.2 -8.89 0.22 -1.13 0.58 0.54 0.64 -2.2 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1251.556 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 348 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 3 4 5 8 7 9 10 6 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 39 1 -0.11 10 -0.53 11 0.71 12 -0.14 13 -0.01 14 -0.14 15 -0.14 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.11 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.11 25 0.11 26 0.11 27 0.11 28 0.08 29 0.08 3 -0.11 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.45 39 0.45 4 -0.11 5 1.49 6 -0.46 7 -0.65 8 -0.65 9 -0.53 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 2.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 12 1 1 hydrophobe 1 10 donor 1 2 hydrophobe 1 3 hydrophobe 1 4 hydrophobe 1 7 acceptor 1 8 acceptor 1 9 donor 5 5 6 11 12 13 rings 6 12 13 16 17 22 23 rings 6 14 18 20 24 26 28 rings 6 15 19 21 25 27 29 rings 29 0 0 0 0 0 0 0 1 3