60404898 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 16 8 8 8 7 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 2 2 3 3 4 5 5 6 6 6 6 7 7 7 8 8 8 10 10 11 13 13 14 14 15 15 16 17 17 17 18 18 19 20 20 21 22 23 23 23 24 24 24 9 10 12 13 16 24 12 9 11 7 8 25 26 9 27 28 12 29 30 11 14 15 16 18 20 31 21 32 19 19 22 23 22 33 34 21 35 36 37 38 39 40 41 42 43 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 2 1 1 2 1 1 2 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 36 37 38 39 40 41 42 43 -3.9322 1.4014 1.2548 1.7967 -1.8834 -0.9605 -1.4274 -0.1046 -2.2957 -4.1402 -2.9303 1.1479 2.5437 -5.2912 -2.873 2.4556 4.8378 3.7788 3.6028 -5.2075 -4.015 4.9258 6.0639 1.252 -0.3827 -1.8268 -1.9759 -0.5618 0.2095 -0.7063 -6.2256 -1.9463 3.8537 3.598 -6.0869 -3.9687 5.881 6.0797 6.0958 6.9757 1.8415 1.5608 0.2168 1.5639 0.9281 -1.1361 2.4232 0.0088 3.3535 2.359 2.7236 1.2408 -0.084 -0.7633 2.0507 0.2248 -0.7293 -2.1368 -0.8016 -1.1655 0.556 -1.4966 -2.0889 -2.7855 -0.1391 -1.9092 -2.1967 4.1443 3.841 2.9106 1.9198 3.4953 1.9942 -0.1918 -2.6903 1.3538 -2.3046 -2.6074 -3.8427 0.1285 -2.8969 -2.0337 -1.3762 -1.9434 -3.146 -2.326 -0.4049 1.1411 -0.7416 -0.6126 -0.5961 -0.2267 -1.2994 0.8749 -0.7833 0.0577 -0.1138 0.356 0.7486 0.5377 0.2072 -0.1918 -0.0178 1.3058 -0.5752 0.848 0.6856 0.9227 -0.4268 -1.6952 -0.7214 0.2362 -2.0741 -1.8095 1.5865 1.4292 0.667 0.0841 2.0397 -1.2992 1.221 0.9321 1.3665 0.0449 -1.5145 -0.1365 -2.583 -1.2445 -2.0284 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0399B4A200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 61.6897 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.519 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10076449 9 17846225441358031446 107951 10 17836358251252043541 11828532 37 17679027247449614603 12633257 1 18411991277731780091 13135754 10 17416150303046401272 13402501 40 18341891861999511463 13533116 47 18051976115718212675 14341114 176 18411984688735158683 14363568 33 18197220471358945416 14420673 8 18408609145694946459 14790565 3 17329989608736139952 14866123 147 18267306435527917161 15352361 1 18409728482448278635 16110190 28 18341614866441322137 1813 80 17458340892487748293 1979834 28 17917441950916545303 20261772 1 18059568126852727646 20403669 9 18408320008253733051 20600515 1 18262247625050730421 20775530 9 18335133232858976891 21033648 29 17774422928483006058 221490 88 18343015554889256544 23379529 103 18409452504977147706 23557571 272 18410297964815056527 23559900 14 18337104579555172589 329604 57 18408047308053288340 3421961 26 18267303312453755065 437815 12 18343016692818213065 508706 21 18335971000784862103 5104073 3 18129089040713135210 54583773 228 18336554838235668174 57091435 65 18121223344122021437 57307002 85 18269010708336503886 6823239 73 18410008862029104472 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 475.17 12.14 3.61 1.18 3.95 1.43 -0.1 -9.08 2.15 -2.07 -0.27 0.37 -0.03 2.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1005.186 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 267.8 Conformer RMSD 7 2012.05.21 1.4 Diverse Conformer ID List 6 2012.05.21 1 13 54 32 20 17 31 33 26 44 25 38 19 28 23 7 39 57 56 9 45 21 35 5 41 18 14 37 16 34 29 53 24 40 43 55 47 48 8 58 52 15 3 30 36 46 50 27 10 22 49 2 12 6 11 42 51 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.08 10 0.04 11 0.23 12 0.66 13 0.08 14 -0.15 15 -0.15 16 0.08 17 -0.14 18 -0.15 19 -0.15 2 -0.23 20 -0.15 21 -0.15 22 -0.15 23 0.14 24 0.28 3 -0.36 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.57 5 -0.57 7 0.18 8 0.06 9 0.2 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 3 acceptor 1 4 acceptor 1 5 acceptor 5 1 5 9 10 11 rings 6 10 11 14 15 20 21 rings 6 13 16 17 18 19 22 rings 24 0 0 0 0 0 0 0 1 2