70335068 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 47 48 49 50 51 52 53 17 8 8 8 8 8 8 8 7 7 6 6 6 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 2 2 3 3 4 5 6 6 7 8 8 9 9 9 10 10 10 11 11 11 11 12 12 13 13 13 14 14 15 15 15 16 16 18 19 20 20 21 22 23 23 24 25 25 25 26 26 26 27 27 29 30 31 31 32 29 12 38 18 47 17 19 22 48 28 30 53 14 25 26 28 51 52 12 13 14 33 17 18 15 34 35 19 36 16 20 37 17 22 21 21 23 27 28 24 24 29 30 39 40 41 42 43 44 45 46 31 32 32 49 50 1 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 11 12 13 14 33 1 1 12 2 11 17 18 1 1 14 9 11 19 36 1 1 15 13 16 20 37 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 47 48 49 50 51 52 53 4.3976 -2.6817 -1.6055 -0.2777 -3.2955 1.7566 -1.6323 4.0196 -4.121 -3.8887 -1.648 -1.6493 -0.3151 -2.817 0.8917 0.9114 -0.3316 -1.9059 -2.8548 2.1908 -2.4153 1.879 3.1759 3.0475 -5.183 -4.145 2.4501 -2.5859 4.2548 4.0459 5.2149 5.1175 -1.7086 -0.3635 -0.1868 -2.6521 0.7317 -2.7212 -4.9879 -5.3666 -6.1395 -3.5682 -3.799 -5.1662 1.692 3.3875 -1.8274 0.9469 6.0336 5.8744 -4.6505 -4.1378 4.7927 -2.504 0.0385 2.4606 0.7107 -0.3308 2.0462 3.0269 2.6666 -1.5149 2.5421 -1.3307 0.0273 -1.6106 -1.4319 -1.5147 -0.1375 0.2333 1.211 -0.2288 -1.916 1.1023 0.7727 -0.8485 0.4464 -1.6777 -2.6206 -3.226 2.3169 -1.1024 1.4039 -0.1293 1.1189 -2.1326 -2.6168 -0.9164 -2.3197 -2.211 0.9261 -2.5017 -0.7582 -1.8871 -2.4099 -3.563 -2.7864 -3.9531 -3.6842 3.1609 2.1194 -0.3174 1.8675 1.9287 3.3479 3.1691 2.1679 -2.2797 -0.9064 -3.1881 2.5255 -1.6712 1.9704 -0.5478 -0.1992 2.0416 -0.543 -1.2937 0.2052 0.4543 -0.7417 -1.3244 -2.0569 -0.3805 1.38 -0.0674 0.8602 -1.1477 0.2691 -0.2952 0.7938 -1.1572 0.1046 1.674 1.1414 -0.0242 1.4147 0.8216 -1.288 0.642 1.0465 1.0823 -1.5794 -2.676 1.49 1.3577 0.2988 -2.0615 -0.7166 -1.5227 -0.1824 0.3681 -0.2732 -2.2004 2.1053 1.041 1.7688 2.6056 -0.2391 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 04313A5C00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 115.0217 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 71.194 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10369192 42 15266778957222322928 10498660 4 15123217793725265552 10928967 22 17604992499339185162 11578080 2 18260544507457100765 11595378 159 17775565359819210154 11640471 11 17345174628713461862 12363563 72 16153713136728992566 12422481 6 17749962059636421065 12553582 1 16588889879005618754 12633257 1 18263646152211781192 12788726 201 18128829709854916745 12892183 10 18272367547215712818 13140716 1 17682118021594374718 13224815 77 18261110768634783710 13544653 18 17894345613731375774 13583140 156 17345739798975681850 13726171 33 17560260118535350600 14223421 5 18336264544392847142 14341114 328 18130235963672683107 14747281 78 12892868353188809587 14787075 74 18053946431041755493 14950920 106 18410285883515295074 15840311 113 18265061233137218177 17349148 13 18261953050007281703 17809404 112 16081086017243135346 17974551 9 17832730983560093056 18981168 100 15841279133900595061 19315092 285 18189031222755769170 20511986 3 18410847781549881135 20739085 24 18187089438724880148 21756936 100 17989202681716283984 21864079 5 18201999919914136304 22907989 373 12893341241297312226 23559900 14 14056999472981401148 3380486 145 17895189948488553797 3459 110 18337671914886474656 392239 28 18199470041862499579 404807 14 17682659749829913843 460360 51 17968657108275716494 469060 322 18201444730491729393 5104073 3 18263065657601987594 57527585 21 15410057249435518641 6287921 2 18270412602551539694 7097593 13 18195254312576528530 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 609.37 10.07 3.26 2.32 4.3 0.27 -0.18 -1.87 5.2 -0.27 0.89 -1.22 0.8 -2.3 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1343.073 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 325.5 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 4 3 2 5 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 40 1 -0.18 10 -0.8 12 0.48 14 0.33 15 0.28 16 -0.12 17 0.49 18 -0.06 19 0.49 2 -0.68 20 -0.17 21 0.03 22 0.05 23 0.03 24 0.03 25 0.27 26 0.27 27 -0.3 28 0.62 29 0.18 3 -0.53 30 0.08 31 -0.15 32 -0.15 38 0.4 4 -0.57 45 0.15 46 0.15 47 0.45 48 0.45 49 0.15 5 -0.57 50 0.15 51 0.37 52 0.37 53 0.45 6 -0.53 7 -0.57 8 -0.53 9 -0.81 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 14 1 10 donor 1 2 acceptor 1 2 donor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 acceptor 1 8 donor 1 9 cation 6 11 12 13 15 16 17 rings 6 11 12 14 18 19 21 rings 6 15 16 20 22 23 24 rings 6 23 24 29 30 31 32 rings 32 4 4 0 0 0 0 0 1 132