51051584 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 53 54 55 56 57 58 59 60 61 62 63 64 65 8 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 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 1 1 1 1 2 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 13 13 13 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 23 24 24 25 25 25 26 27 28 28 29 29 32 32 32 33 33 33 34 34 35 35 35 36 36 36 12 14 31 35 30 34 36 9 11 12 12 13 14 30 32 57 10 17 14 18 16 37 38 15 39 40 21 22 23 24 19 41 20 42 20 43 44 26 45 27 46 28 47 29 48 26 27 30 49 50 31 51 31 52 33 53 54 34 55 56 58 59 60 61 62 63 64 65 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 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 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 1.4978 2.5619 0.2355 -5.3142 -5.8137 2.9681 1.9833 -4.6957 3.68 3.5412 3.1405 2.1069 1.0695 2.6594 -0.3662 2.3691 4.5345 4.2346 5.2254 5.0755 -0.8069 -1.2593 0.9833 3.0378 -3.0339 -2.1409 -2.5931 0.2662 2.3208 -4.4244 0.935 -6.021 -6.3671 -5.4251 -1.1789 -4.9858 4.2093 2.7826 1.2434 1.2847 4.7422 4.1318 5.8889 5.6135 -0.1316 -0.9305 0.443 4.113 -2.4485 -3.2718 -0.8077 2.8463 -6.7511 -6.0577 -7.3967 -6.3472 -3.9355 -4.3916 -5.4779 -1.574 -1.6478 -1.4414 -3.9465 -5.0595 -5.3277 1.2135 3.5432 -5.3653 2.4249 -2.9026 0.2538 2.3839 1.1972 0.326 1.4462 -0.9276 1.2766 3.4486 2.5527 3.0765 -2.1068 -0.7054 1.539 -0.615 0.5072 2.7692 3.0381 -2.027 -3.2816 2.385 2.4236 2.6925 -3.1222 -4.3767 2.0237 -4.297 0.733 -0.5898 -1.719 -5.2153 -4.0032 -1.1385 -0.7187 3.6573 4.3812 -1.5853 2.408 -1.4186 0.5804 2.8079 3.2737 -1.1242 -3.3745 2.2244 2.6637 -2.9925 -5.2912 1.4958 0.6309 -0.8713 -0.476 0.8399 -1.4747 -1.8851 -6.1601 -5.0489 -4.4377 -3.8007 -4.2145 -4.8818 -2.4791 1.4002 0.1361 -0.8223 0.4311 -0.9711 -0.5375 1.0451 0.2622 1.0831 -1.8165 -1.4051 -0.9439 0.6792 -0.7104 -1.2982 0.6907 2.3002 1.9021 2.7069 0.577 -1.7812 -1.1603 -0.9541 -0.2775 0.7933 -1.5648 -0.6787 -0.4724 -0.0515 -0.3347 1.3871 0.7162 1.1158 0.2518 0.7812 -1.9422 -2.8326 -2.007 -0.4094 0.0993 2.9448 2.2087 3.6471 1.4264 -2.7899 -1.4294 -1.0784 1.8156 -2.4132 -0.5975 -0.2112 1.0959 2.4769 0.9689 -0.3752 1.6135 0.8455 2.1982 0.6393 -0.7239 0.9772 0.507 1.8524 0.2276 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 030AFC4000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 105.2977 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.774 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10439779 11 17691684906385214703 10675989 125 14811353892340881351 10794284 68 17901670698679636240 114674 6 18270116786736627444 12422481 6 18413106186637892705 12758862 65 17701543896459820670 13561361 72 18410294735242463883 14040221 275 18197751437471311570 15320291 9 17546449342189303639 15320467 1 18122077648300145935 15326923 133 18199753539985954591 15475509 84 17833245890679351002 17909252 39 17834400020910670146 19315092 285 17628337291137442977 19611394 137 17547279009559501218 20764821 26 18263383506603999415 20775530 9 17544489547841369116 21133410 58 17902783391641061327 21344244 78 17186410973949887298 23572383 38 18264201427259455205 24941158 1 16486154823857216110 325973 47 16539058191691720743 3552219 110 12822180669382267852 373842 8 18193842767818353435 392239 28 17702645710095172992 437795 96 18408039598866969403 44426695 316 17484266375532292747 4616759 239 15528808602629819898 463206 1 16754940062051752250 50080093 196 18198057195893140679 50742298 180 17898291856038931363 59444896 2 17533786164062154468 6176135 31 18411145753485296939 6371009 1 18124027103833338311 86090 222 18340212881778694330 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 696.57 12.84 7.56 2.04 17.73 9.6 0.29 1.53 8.02 2.42 -1 -2.16 -0.99 3.13 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1499.184 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 381.8 Conformer RMSD 7 2012.02.08 1.2 Diverse Conformer ID List 6 2012.02.08 1 16 51 46 57 31 36 66 62 71 63 65 68 67 55 23 21 32 33 17 8 50 61 60 49 25 64 44 2 35 10 26 48 72 34 41 69 52 28 30 47 54 12 59 37 18 38 19 53 40 20 29 9 3 70 22 43 27 73 24 42 7 58 56 14 15 45 4 13 39 5 6 11 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 48 1 -0.57 10 0.09 11 0.44 12 0.69 13 0.44 14 0.54 15 -0.14 16 -0.14 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.09 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 0.54 31 0.08 32 0.3 34 0.28 35 0.28 36 0.28 4 -0.57 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.56 50 0.15 51 0.15 52 0.15 57 0.37 6 -0.48 7 -0.42 8 -0.73 9 0.12 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 8 donor 6 15 21 22 25 26 27 rings 6 16 23 24 28 29 31 rings 6 6 7 9 10 12 14 rings 6 9 10 17 18 19 20 rings 36 0 0 0 0 0 0 0 1 2