70551838 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 8 8 8 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 2 3 4 4 4 4 5 5 6 6 6 7 7 7 9 9 10 10 11 11 11 12 13 14 14 14 15 16 16 16 17 17 17 8 16 8 15 5 6 7 8 9 10 18 19 20 21 22 23 12 24 13 25 12 13 14 26 27 15 28 29 17 30 31 32 33 34 35 1 1 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 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 32 33 34 35 4.0577 2.1508 -3.5644 2.2053 0.676 2.7905 2.6792 2.7682 0.1122 -0.1468 -2.0969 -1.2742 -1.5332 -3.5795 -4.2217 4.702 -5.725 2.3084 2.6642 3.8657 2.3659 2.3078 3.7741 0.7347 0.2395 -1.7013 -2.1641 -4.0329 -3.8469 5.7187 4.7562 4.1687 -6.1616 -6.0658 -6.0453 0.7347 1.6399 1.5618 -0.7447 -0.6911 -1.5171 -1.4487 0.6867 -0.0451 -1.2859 -0.5887 0.0062 -1.2346 -0.5331 0.6835 2.0092 0.7671 -2.4951 -0.968 -1.6968 -2.4986 -0.9441 -1.4402 0.4309 -1.8001 0.5156 -1.6999 -1.4313 -0.5278 1.9061 2.3276 2.7497 -0.0924 1.6835 0.7846 -0.2626 0.6466 0.7072 0.0994 -0.0607 -1.104 1.3884 0.1836 -1.161 0.8959 -0.3481 -1.3046 0.7522 -0.5019 0.1503 -0.166 0.0853 -1.2203 -2.0441 -0.9855 1.4208 2.2885 1.4601 -1.9135 1.7688 -2.1644 1.5051 -0.0653 -1.5655 -0.5545 0.8794 -0.7696 0.5998 0.575 -0.9593 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0434891E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 44.6292 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 106641 1 16878514547944903577 11132069 177 16950281814936124823 11543360 7 17846491573841090367 11769659 78 10737289052042661531 12633257 1 17822558521403439048 12670543 26 13901920977087000577 12916748 109 18412550886248007291 13140716 1 16951420998976048893 13675066 3 15936681605948220911 13760787 19 17632855343567316999 14178342 30 17386292119774764762 14252887 29 16081367427784533114 14289901 80 18202842171454016991 14445660 50 18113898294615329443 14993402 34 16272213010902226139 15209294 21 18260546753202340745 15342168 16 18187650257514946116 16752209 62 14476972146514125823 16945 1 18191291706855974847 17834072 33 18272644675906988367 1813 80 17201096781658895262 18186145 218 18334290938121944887 19026448 5 18272078397106252495 19784866 170 17458344173779088356 19862831 5 15410896279337800719 19868273 293 16774070795723595607 20112054 13 17967253087840456429 20645476 183 17131546245049591399 20645477 70 17917717850872861782 212847 35 18413103935790309929 21503847 285 18339365158282121140 21637258 2 11025795448763409497 21652331 79 18411136918474142657 22485316 2 11458436743058815755 22854114 59 17894351060329928191 23402539 116 18060127710179224637 23402655 69 18131351924951317180 23557571 272 18265341792326149867 23559900 14 17845936225663687670 25 1 18340483465229979928 26918003 58 12468627352796878741 2748010 2 16662594481406376695 296302 2 18408604785712050183 4047638 21 18408325466872375011 449060 50 18186519925264903925 474 4 18334295413393581597 5104073 3 18040431113738199499 633830 44 18340485569611292839 7364860 26 18114452376152738634 8272917 22 18130793317379033822 90127 26 18335995159944298833 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 332.24 9.64 1.77 1.14 6.49 0.36 0.11 5.3 -0.65 -1.56 -0.35 -0.23 -0.28 -0.22 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 681.112 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 192.7 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 82 13 93 78 46 17 36 59 63 14 90 37 96 40 89 75 99 68 49 79 53 92 60 24 50 31 4 51 94 21 18 97 47 20 28 101 65 43 56 67 77 83 102 52 80 58 103 16 100 27 34 3 71 76 85 2 55 86 95 41 10 91 72 74 8 84 38 69 98 54 19 81 11 39 32 70 88 42 9 15 29 33 7 57 48 23 73 35 66 12 6 62 87 44 25 30 5 61 64 22 26 45 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.43 10 -0.15 11 -0.14 12 -0.15 13 -0.15 14 0.2 15 0.45 16 0.28 17 0.06 2 -0.57 24 0.15 25 0.15 26 0.15 27 0.15 3 -0.57 4 0.2 5 -0.14 8 0.66 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 2 acceptor 1 3 acceptor 3 4 6 7 hydrophobe 6 5 9 10 11 12 13 rings 17 0 0 0 0 0 0 0 1 3