60196423 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 16 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 5 5 5 5 6 6 7 7 7 8 8 8 9 10 10 11 11 11 12 13 13 14 15 15 16 16 17 17 17 18 2 3 4 12 34 6 7 19 20 9 13 11 21 22 9 10 12 23 14 15 17 24 25 16 14 26 27 18 28 18 29 30 31 32 33 1 2 2 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 2 2 1 1 2 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 -1.9522 -1.0954 -3.3042 -1.1789 2.797 1.4658 3.6164 -0.8983 0.3612 -1.0397 4.9935 -2.0207 1.3268 0.0828 -2.2995 -3.2648 5.8142 -3.404 2.6657 3.3579 3.071 3.7373 0.5512 4.8805 5.5368 2.18 -0.0025 -2.4315 -4.1499 5.3127 6.794 5.9736 -4.3723 -0.1552 2.1174 2.6653 2.6298 2.3512 -0.2035 -0.7741 0.1804 -0.4562 0.0665 -1.851 0.7268 0.3749 -2.1456 -2.682 -2.3731 -0.1611 1.0671 -1.5326 0.6754 -0.9281 0.9308 -0.6975 1.125 1.6249 -0.0135 -2.8105 -3.757 -3.4421 0.4553 1.8276 1.4575 0.1806 -1.9499 2.3747 0.1701 -1.1062 0.0342 1.3757 0.9317 0.5752 -0.3097 0.0976 0.4331 -0.0965 0.0664 -0.0492 0.3843 0.0504 -0.4322 -0.3832 -1.1675 -0.5742 1.5762 1.5364 -0.8962 -0.9572 0.5559 0.6847 0.6651 0.4901 -0.0947 -0.5864 -0.507 -1.7745 -0.8751 -1.7896 -0.8349 -1.1551 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0396864700000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 37.6533 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.604 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17834393801598266735 10498660 4 18409158918229533676 10670039 82 18333456452458195324 10756046 5 18270965618419561534 10871710 139 18334017206802645940 10967382 1 17549252636982739139 12173636 292 18411691093666641902 12186901 62 18202004339182191702 12390115 104 18201170849196883481 12954195 1 18272662233717307422 13027679 85 18267577082649045895 13140716 1 18194674006839755563 13994607 96 17386871532854431880 14142880 1 18187363212134477029 14739800 52 18121762080194858728 14787075 74 17823702056493757843 14790565 3 18412272748324469785 15342168 16 18122344575700450477 16945 1 18270101488147749059 20300324 65 18340490057920402836 20510252 161 18342174483547815642 20671657 1 17905895773117785838 20871999 31 18343023315604918904 21029758 27 18191023606876772811 21501502 16 18267010661882436795 2297311 6 18271253836362772326 23114952 82 17916313731774972326 2334 1 17834942445394627859 23366157 5 18043809776064911058 23402539 116 18341044233071327742 23557571 272 18272942647705324868 23558518 356 18120645843178532451 23559900 14 18200592622819873352 238 59 16892263618611683957 2748010 2 17981318994002792915 350125 39 18123751950493923803 474 4 17458630047034379654 9981440 41 18335136505809212554 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 356.67 8.19 3.2 0.95 13.99 0.81 0.01 2.91 -2.62 -2.95 -0.03 0.4 0.3 -0.86 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 745.21 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 202.9 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 2 20 8 7 15 17 21 1 13 14 4 18 11 19 5 12 3 16 6 9 10 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 1.49 12 -0.01 13 -0.15 14 -0.15 15 -0.15 16 -0.15 18 -0.15 2 -0.68 23 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.65 33 0.15 34 0.5 4 -0.65 5 0.14 6 -0.14 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 17 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 4 1 2 3 4 anion 6 6 8 9 10 13 14 rings 6 8 10 12 15 16 18 rings 18 0 0 0 0 0 0 0 1 1