70452220 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 8 8 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 2 3 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 13 13 13 14 14 15 31 15 4 6 7 16 5 14 9 10 17 18 19 20 21 22 11 12 13 11 23 12 24 25 26 15 27 28 29 30 1 1 2 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 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 -5.2137 -3.3008 3.241 2.5775 1.1027 4.2057 3.9581 -1.675 0.3382 0.4783 -1.0505 -0.9105 -3.1598 3.27 -3.8614 2.4685 5.0659 3.7026 4.5917 4.8019 4.3489 3.2713 0.8053 1.0571 -1.6351 -1.385 -3.442 -3.5418 4.3517 2.7821 -5.6672 -0.4556 -1.4988 -0.9392 0.4301 0.4782 -1.1416 -1.1853 0.5708 1.1144 -0.1115 1.1606 -0.0653 0.6194 1.5818 -0.5581 -1.7154 -0.4656 -0.9717 -2.1669 -0.5013 -2.2079 -1.0561 1.5742 -0.6073 1.6561 -0.5294 0.6437 1.5396 1.5853 2.5506 -1.2181 0.1073 0.7451 0.0897 0.0512 -0.0766 -1.0829 1.4222 -0.3184 0.9014 -1.1758 0.7807 -1.2966 -0.4477 0.1002 0.2002 0.0052 -1.027 -2.041 -1.0881 1.564 1.4646 2.2659 1.7691 -1.951 1.5513 -2.1572 -1.5072 0.0108 0.1849 0.0532 0.5259 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 043303FC00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 35.0781 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 30.51 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10130415 120 17846775221833752232 10465860 250 18341608205353409913 11132069 177 16988836176994092237 11543360 7 17168153355209463420 11769659 78 18187078464207829827 11796584 16 18334574646798439867 12032990 46 18202286874783715940 12251169 10 16917060075307851288 124424 183 18272365361309402789 12644460 14 17916865845662854552 12670546 177 14273749489667000003 13296908 3 18261105275055185356 13675066 3 17704065158110144060 13705890 14 17966967227443790576 13760787 5 17846493751178603845 14252887 29 17917709068255227190 14289901 80 18187366579267660441 14445660 50 15697701697415998694 14911166 2 13984665845231299085 14943859 89 10231757777772830293 14993402 34 14345798244656594029 15209294 21 14692575394689830371 16945 1 16917345943804334988 17834074 16 18334012813029918435 18186145 218 18259982652213696844 18522853 295 17203613679232062500 19026448 4 18187356636513205437 19026448 5 17967819305736852724 193927 3 18271257036124035198 19422 9 18343308054234704168 19784866 240 17968935259111426186 200 152 17022903411336561618 20281475 54 17560795567332275773 20559304 39 17917992772314761224 20645477 70 18412823590358369086 21501925 9 18201714029499964136 22485316 2 18335699489979258075 22854114 59 15626222420571502931 231179 274 8286196158885180706 23402539 116 18411410697349331837 23402655 69 13334725852431534495 23557571 272 16660629770349990924 23559900 14 18260827128773113656 26918003 58 18411414003466275563 3286 77 17822281350157668240 4072396 5 17632294541234283925 465052 167 18130795593917272999 474 4 13614227222375358066 4990 188 15357697478769648243 5104073 3 18413671305381325393 5374978 207 18131630092893036864 76465 3 17386274394919169402 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 296.95 8.87 1.43 1.19 3.68 0.13 -0.01 -3.58 -1.26 -0.71 -0.23 -0.56 -0.25 0.2 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 607.895 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 172.2 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 4 28 20 26 30 5 27 12 29 22 15 8 14 19 6 10 24 9 31 18 2 11 16 21 7 13 32 25 17 3 23 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 20 1 -0.65 10 -0.15 11 -0.15 12 -0.15 13 0.2 14 -0.3 15 0.66 2 -0.57 23 0.15 24 0.15 25 0.15 26 0.15 29 0.15 3 0.14 30 0.15 31 0.5 4 -0.17 5 0.03 8 -0.14 9 -0.15 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 6 1 1 acceptor 1 14 hydrophobe 1 2 acceptor 3 1 2 15 anion 3 3 6 7 hydrophobe 6 5 8 9 10 11 12 rings 15 0 0 0 0 0 0 0 1 1