70510185 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 8 8 8 8 7 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 1 2 2 3 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 12 12 12 13 13 14 15 15 15 16 16 17 17 18 19 20 22 23 23 24 24 24 25 25 25 26 26 27 27 27 28 28 29 18 25 21 24 20 21 8 10 14 13 14 22 28 9 12 11 15 11 17 16 13 30 31 32 33 20 21 34 35 18 36 19 37 19 38 22 23 26 39 27 40 41 42 43 44 29 45 46 47 48 29 49 50 1 1 1 1 2 2 1 1 1 1 2 1 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 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 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 1.4374 5.1218 -3.0387 3.9106 -0.5286 -1.6987 -3.5073 0.5298 1.5036 -0.2278 1.0415 0.4221 -0.4401 -1.6535 2.7991 1.6043 -0.9239 0.9016 -0.3434 -2.8682 3.9833 -3.8278 -4.9673 6.3161 2.7189 -5.8333 7.4788 -4.3728 -5.5375 1.4077 -0.0371 0.1075 -0.6776 2.997 2.7695 2.5815 -1.8933 -0.8831 -5.1951 6.1992 6.4992 2.9923 3.4877 2.689 -6.7369 8.4104 7.302 7.5971 -4.0965 -6.198 4.4357 -1.1534 -0.2213 -0.4376 -0.7132 -2.6978 -0.8637 -1.395 -0.5001 0.6461 0.7928 -2.8682 -3.4407 -1.4197 -0.8254 2.0804 1.7667 3.1906 3.0325 -0.6247 -0.773 -0.3451 0.4045 -1.1476 4.527 0.637 -1.5897 -0.6169 0.1202 -3.3451 -3.0861 -3.4334 -4.4863 -0.1173 -1.8292 2.1423 1.6991 3.9017 0.8071 -1.8357 -0.1355 5.5871 4.0115 4.1849 1.2201 -1.5968 -2.5935 -0.9214 -1.0419 0.2889 -0.1094 0.7905 -2.2843 -1.0375 -0.4659 -1.0419 1.1643 0.0973 0.4597 -0.4788 0.105 0.2571 -0.8637 -0.893 1.0915 0.2293 -0.9691 -0.2422 -0.837 -1.1384 0.137 -0.0424 -0.2866 0.0019 0.5105 0.7761 0.8646 2.173 2.0326 0.2405 1.229 -1.8145 -0.6393 1.9054 1.5307 0.6933 -1.4419 -1.206 -1.2676 -0.8428 -0.3758 0.5317 -0.0753 1.5506 0.6256 0.2918 1.2647 1.7239 3.1324 2.8753 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0433E66900000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 76.136 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.856 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 18049994498663059067 10162869 55 18343304748612995985 1100329 8 18411135882911926394 11640471 11 17845942922345259705 12035758 1 18412830183238890850 12553582 1 18336809932262197442 12788726 201 18189605056857522546 13009979 54 17988073525802393603 13140716 1 18337669844638676907 13257819 101 13829852353109073857 13540713 5 18056476390333839135 13590594 115 18410576162843152848 14466204 15 18340491041405006537 14739800 52 17129574897947681793 14790565 3 18410860940660146604 14955137 171 18336557052908731170 15081414 286 18270690757439012887 15238133 3 18189349991465896517 15475509 8 17987260874966328588 15927050 60 17978237385117028284 1601671 61 18411987927272355455 16112460 7 18343023328231481904 17980427 23 17489302027123221428 1813 80 18271255940854445636 19591789 44 18339075982666471228 20600515 1 18202008746008515614 20642791 35 18267876145670399292 20739085 24 18334586762674471413 21033648 29 17845357882884575025 21304253 13 18342737399511094984 21792961 116 17823408310742500638 21796203 349 18192742044518910784 22182313 1 18124595280012268926 22849341 161 18412833486084624224 23559900 14 18269259314407876874 2838139 119 14692563300109573827 3178227 256 18336560355996726771 352729 6 16459379877722579028 3552219 110 18041860428101112444 44802255 64 13614230504252455496 469060 322 18267032669621773352 513202 73 18050573941322981058 9896288 288 17910679757359668200 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 558.39 12.35 4.31 1.47 8.7 5.05 0.22 -5.23 5.99 3.72 -0.58 -1.95 -0.34 -0.42 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1221.96 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 301.6 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 2 26 33 59 58 29 46 32 39 22 44 9 60 49 55 31 43 57 27 42 50 5 37 35 56 34 47 51 23 54 19 6 17 40 52 18 15 25 7 30 21 3 12 38 20 53 4 14 11 45 36 28 1 41 48 13 24 10 16 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.36 10 -0.15 12 0.18 13 0.25 14 0.46 15 0.24 16 -0.15 17 -0.15 18 0.08 19 -0.15 2 -0.43 20 0.48 21 0.66 22 0.4 23 -0.15 24 0.28 25 0.28 26 -0.15 28 0.16 29 -0.15 3 -0.57 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 45 0.15 49 0.15 5 0.29 50 0.15 6 -0.7 7 -0.62 8 -0.33 9 -0.18 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 3 acceptor 1 4 acceptor 1 7 acceptor 3 5 6 14 cation 5 5 8 9 10 11 rings 6 10 11 16 17 18 19 rings 6 5 6 8 12 13 14 rings 6 7 22 23 26 28 29 rings 29 0 0 0 0 0 0 0 1 1