4624993 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 51 52 16 8 8 7 7 6 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 1 1 1 2 3 4 4 4 5 5 6 6 6 6 7 7 7 7 8 8 8 9 9 10 11 11 11 12 12 15 15 16 16 16 17 17 17 19 19 20 21 21 21 22 22 23 23 23 24 24 25 25 26 26 27 27 28 18 19 13 14 13 14 18 18 20 8 10 11 29 9 10 12 30 9 13 31 14 32 15 12 33 34 35 36 16 17 37 38 39 40 41 42 20 21 22 23 43 44 24 25 45 46 47 26 48 27 49 28 50 28 51 52 1 1 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 6 8 10 11 29 3 1 7 9 10 12 30 3 1 8 6 9 13 31 3 1 9 7 8 14 32 3 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 51 52 0.8939 -0.8992 -1.7362 -0.9233 1.4104 -3.7971 -4.2019 -2.9254 -3.209 -3.7366 -5.2756 -5.5527 -1.4446 -1.87 -3.37 -3.3814 -2.9182 0.4404 2.5145 2.5951 3.5608 3.8234 3.7242 4.6355 4.2054 5.8287 5.3986 6.2103 -3.5068 -4.27 -3.1574 -3.6085 -5.4684 -5.9228 -6.3291 -5.8974 -2.3718 -4.0407 -3.7245 -3.5731 -1.8976 -2.9188 3.3377 4.5251 3.9993 4.5105 2.796 4.3523 3.5836 6.4608 5.6957 7.1393 2.1433 -2.107 2.4867 0.2601 -0.3881 -1.4793 0.7527 -0.8727 0.6351 -0.3788 -1.3494 0.1676 -1.0142 1.2738 -0.3987 0.8382 -1.6599 0.4978 1.6451 0.2709 2.6551 -0.4527 2.9586 -0.7188 -0.8904 -1.422 -1.5937 -1.8593 -2.4848 1.7491 -1.2775 1.0374 -1.7243 -1.8991 0.3537 0.585 1.0424 0.6888 1.7351 -1.8775 -1.5331 -2.5406 3.5912 2.3163 2.0599 3.7057 3.3521 -0.385 -0.6925 -1.6291 -1.9345 -2.4068 0.4215 0.9931 0.8692 0.8898 0.5121 0.2239 0.0732 1.3392 1.2429 -0.7921 0.624 0.5151 1.0762 0.9632 -2.0729 -2.9296 -2.758 0.6247 0.1632 0.2478 -0.1023 0.0774 -1.5956 1.1802 -1.1909 1.0147 -1.3564 -0.2536 -0.0782 -0.3616 2.33 2.1803 1.6347 -0.0702 -0.237 1.4669 -3.3017 -3.7913 -2.4102 -3.6084 -3.1349 -2.113 0.4249 0.2947 -2.1568 -1.7434 -2.0232 2.1757 -2.0608 1.8733 -2.344 -0.3825 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0046926100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 84.1227 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.691 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 11383819460255935818 10165383 225 17604427380859035229 10369192 42 17246972022900227012 10670039 82 14418128492098784782 11135926 11 18196929096899556764 12166972 35 17967259714410745261 12403259 415 17530959194305481253 12422481 6 17203614748436118478 12616971 3 18202562903683807943 12788726 201 17916885580884969305 13533116 47 18340772636529921400 13761468 95 15214968650371439342 13782708 43 17895198843772233123 14341114 328 13110958713123497594 14347329 18 15357970127873493604 14840074 17 17846779581088804326 14910302 57 17749388229982154391 15131766 46 18049165767897673517 15183329 4 13767924577705721274 15788980 27 17918274251005950194 17349148 13 18344148081582288898 17857418 61 17417806236598763158 1813 80 18339369565709805908 18222031 100 18341338799725203586 18927931 339 18201722825287141603 19958102 18 17895469332111986291 20511986 3 16558454306174247518 20645477 70 18336551603106591384 21033648 29 16950554497745385868 21033650 10 16008743589538099908 21267235 1 18410022026473183971 221357 26 15574717997228308750 22393880 68 17821719537790364362 23198884 109 14129061383139701330 23402539 116 18341328907582064728 23536364 44 18189044305183603580 23559900 14 18409729595040234456 25147074 1 18269012950240854296 3004659 81 18408328791482926512 312423 11 18341346547266444224 338550 245 17989490719023410254 46194498 28 17313672671479779572 463206 1 17775563169280745174 5081480 168 17968100832727834524 5104073 3 18341905124832103393 5281201 14 17894910767156195660 559249 180 18129946663613712393 633830 44 18334292089141362833 9709674 26 18265341779282486098 9953998 17 16558738002266430090 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 558.38 13.93 2.59 2.02 9.25 1.45 -1.8 -6.27 -1.43 2.68 -0.4 -1.8 -0.27 -0.6 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1231.221 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 306.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.07.16 1 14 10 11 17 9 12 5 8 15 6 2 4 16 7 13 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.08 10 -0.28 13 0.57 14 0.57 15 -0.28 16 0.14 17 0.14 18 0.44 19 -0.14 2 -0.57 20 0.17 21 0.18 22 0.05 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 3 -0.57 4 -0.18 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 6 0.14 7 0.14 8 0.06 9 0.06 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 23 hydrophobe 1 3 acceptor 3 15 16 17 hydrophobe 5 1 5 18 19 20 rings 5 4 8 9 13 14 rings 6 22 24 25 26 27 28 rings 7 6 7 8 9 10 11 12 rings 28 4 0 4 0 0 0 0 1 1