22394458 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 17 16 8 8 8 8 7 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 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 2 3 4 4 5 5 6 7 7 7 8 8 8 9 9 9 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 17 18 18 18 19 20 21 21 22 22 23 24 24 24 25 25 26 26 27 28 28 29 30 30 31 33 34 34 35 35 36 33 36 19 10 31 32 62 32 14 15 16 11 19 47 20 21 24 27 12 13 37 14 38 39 15 40 41 42 43 44 45 17 18 46 48 49 50 51 52 53 20 22 23 25 23 54 26 27 55 56 29 57 28 58 30 29 32 59 31 60 33 34 35 61 36 63 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 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 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 2 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 -4.9169 -2.6438 -0.1462 0.3321 6.0292 7.2187 -4.19 -0.9008 2.082 1.2796 -2.1709 -3.2268 -2.658 -3.6971 -3.147 -4.6831 -5.233 -5.7511 0.0477 1.3028 3.1853 1.9058 3.0986 1.7878 4.2426 4.1161 0.9664 5.1798 5.2401 -0.158 -0.5183 6.2341 -1.5974 -1.9483 -3.0914 -3.5705 -2.0225 -4.0915 -2.8394 -1.8584 -3.4823 -2.8828 -4.4862 -3.5262 -2.3038 -3.8695 -0.7241 -5.805 -4.4429 -5.9113 -6.275 -5.3289 -6.5089 1.5421 1.3032 2.7437 4.2994 4.0395 6.0664 -0.6305 -1.4187 6.7452 -3.535 3.3365 2.4742 -1.1226 4.0356 -2.1534 -0.2685 -2.7708 -2.2172 -0.0978 3.3181 -2.5974 -1.5129 -3.932 -1.4606 -3.7988 -2.6921 -4.0513 -1.6084 -1.4855 -1.2046 -0.1344 -1.9729 -1.308 0.9592 0.7724 -1.5929 2.0347 -0.6951 0.4689 1.8827 3.17 -0.9822 3.6059 4.9054 4.9732 3.7227 -2.7179 -1.7173 -0.5295 -4.6812 -4.3061 -1.1042 -0.7026 -4.7914 -3.5848 -2.4311 -2.4487 -3.9599 -4.7792 -4.4699 -1.6912 -0.5984 -1.6935 -2.9165 0.563 1.3635 1.6839 -2.5076 1.1671 0.9678 5.7747 -2.3383 5.8961 -2.6485 -0.9437 3.0983 1.2208 -2.8439 -2.398 -0.3273 1.225 1.431 1.9409 1.8016 1.5751 1.2327 0.1181 -0.2131 -1.7021 -2.123 -1.82 1.9366 1.2255 0.6085 0.2563 -0.1435 2.3768 0.474 -1.0757 1.741 -1.2209 -0.4572 0.9114 0.6123 -2.1816 -0.1977 -0.4903 -1.338 -1.6613 2.8816 2.2204 1.8681 1.2804 1.8543 -0.5262 0.1036 -0.4743 -0.882 -2.393 0.2523 -3.0541 -2.3329 -1.3705 -2.7798 -1.7999 -1.0326 -0.1286 3.2685 2.7311 1.059 -1.6553 -0.5713 0.5869 -0.1202 -3.4886 -1.6897 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0155B65A0000000D Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 56.0122 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.196 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10049733 234 18410847793780812069 11410812 94 18408043992834525486 11477941 20 18192457310210408284 11513181 2 17838047470652937903 11621639 254 17825137967245482228 12788726 201 18188194451926271819 12977781 61 17843943885599885674 13165053 182 17024898049899420140 13690498 29 18411143523843219703 13761468 95 18124051043674123403 14114211 80 17911521996299165641 14289585 56 18343015635818844087 15264996 19 18189605069874430269 16993438 75 18270962336610529487 18603816 31 14688080385356080054 20764821 26 17828722281015853825 20775438 99 17911479217522570517 21033650 10 17968388896332167082 21304303 282 17604159151149847224 21304303 94 17907847406119834329 21860390 5 17759504965492316203 24893989 43 17408747386531785893 354706 132 18186793661396973644 4066623 53 18191007087973512652 437795 70 18411410740008626903 46194498 28 17761491791473161123 5080951 261 18268444442789143162 5081480 168 18122639502662042283 58260988 114 12894506569594691548 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 703.18 13.2 7.3 2.88 12.8 5.91 -0.39 -7.31 -15.35 -13.81 -1.5 1.24 -0.68 2.87 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1510.111 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 393 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 13 94 89 8 72 28 78 68 63 98 101 77 86 100 97 62 81 37 103 11 85 10 18 66 17 21 55 70 48 91 45 30 26 65 38 36 93 75 43 73 12 1 46 50 25 42 2 71 69 32 6 7 90 22 14 57 9 59 87 76 64 27 67 34 61 102 58 31 92 79 16 51 15 56 74 40 54 82 29 35 60 19 80 41 39 53 47 33 96 88 44 99 52 49 5 83 4 23 84 95 20 3 24 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 40 1 -0.12 10 -0.41 11 0.3 14 0.27 15 0.27 16 0.27 19 0.71 2 -0.08 20 -0.24 21 -0.15 22 -0.15 24 0.44 25 -0.15 26 -0.15 27 0.11 28 0.09 29 -0.15 3 -0.57 30 -0.15 31 0.14 32 0.63 33 0.04 34 -0.15 35 -0.15 36 0.16 4 -0.02 47 0.37 5 -0.65 54 0.15 57 0.15 58 0.15 59 0.15 6 -0.57 60 0.15 61 0.15 62 0.5 63 0.15 7 -0.81 8 -0.73 9 0.05 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 9.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 14 1 10 acceptor 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 8 donor 1 9 cation 3 16 17 18 hydrophobe 3 5 6 32 anion 5 2 33 34 35 36 rings 5 4 10 27 30 31 rings 5 9 20 21 22 23 rings 6 21 23 25 26 28 29 rings 6 7 11 12 13 14 15 rings 36 0 0 0 0 0 0 0 1 2