5748487 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 8 8 8 8 7 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 4 4 5 5 5 6 6 6 6 7 7 8 8 9 9 9 10 10 10 12 12 12 13 13 13 14 14 7 27 8 30 11 14 33 11 12 24 7 8 9 10 11 15 16 17 18 19 20 21 22 23 13 25 26 14 28 29 31 32 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 1 1 1 1 7 1 6 11 15 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 -1.1368 -4.0927 0.1796 5.1414 1.0936 -2.1806 -0.8579 -2.884 -3.1265 -1.9162 0.1749 2.182 3.4438 3.9795 -0.4084 -2.2525 -3.1554 -2.6456 -4.0492 -3.4131 -2.8469 -1.3267 -1.3674 1.0126 1.8654 2.3737 -1.4254 4.2206 3.2482 -3.8555 3.2514 4.2579 4.8772 -1.8058 1.1311 0.4635 -0.931 0.4861 -0.2318 -0.894 0.5266 -1.3426 0.7328 0.093 1.3948 0.6724 -0.295 -1.4807 1.318 -0.149 -1.9307 -0.9252 -2.0313 1.0752 0.2428 1.622 0.1239 2.1038 1.961 -1.3009 1.4076 0.1244 1.9092 -1.0708 0.2351 -1.4268 1.0716 0.229 1.7246 -0.2099 -0.4079 -0.4755 0.0123 0.6768 -0.9915 -1.6488 0.552 -0.1301 0.323 -0.7257 -0.7976 1.0926 1.4934 -1.7815 -1.4101 -0.1892 -2.1145 -2.432 -1.3207 -1.3533 0.6425 -1.0476 1.8498 0.5669 1.2536 -0.3028 -0.9814 -1.6415 0.5838 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0057B70700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 22.83 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.68 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 17846211146446146230 10465860 250 16845572011092071834 11615757 297 12612755713890840022 12186901 62 16515400742191984038 124424 183 17132113537178031425 12932764 1 17313374673621442888 13024252 1 13551460502098279219 13296908 3 17060054895347217032 14943859 89 17989208148829746281 16945 1 17386275588513791349 17834072 14 16702299049134173384 17834072 8 18201440237929758316 18186145 218 18334566958532354968 1986462 14 18410572911415045142 200 152 17561363981022063582 20279233 1 13901911111251846092 20645477 56 17895192259602906236 20645477 70 18273217504517351062 20653085 51 18040721414925586512 20671657 53 18343867714976269724 22485316 2 17132111355835525654 22854114 59 9799693697180362702 23402539 116 18342734100654224325 23559900 14 17775562053379999936 3286 77 17916295207385455901 347723 3 15913049777384860137 58051976 100 18413107294354671127 81228 2 16955637724763361731 9882013 296 7853571309908560024 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 259.66 7.91 1.39 1.25 7.52 0.23 0.01 0.74 1.3 -0.38 -0.08 -0.58 -0.03 -0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 491.108 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 160.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 68 27 77 15 26 95 33 78 56 73 10 41 75 81 20 19 97 13 92 94 30 37 6 84 70 93 48 96 66 50 9 65 44 51 99 63 60 40 2 69 58 91 18 55 43 87 49 5 21 39 46 42 52 71 12 23 25 59 47 45 7 34 11 86 62 4 76 53 29 3 80 64 24 67 89 32 22 36 57 8 16 38 31 74 17 35 54 72 90 83 14 85 61 88 79 82 28 98 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 14 1 -0.68 11 0.57 12 0.3 14 0.28 2 -0.68 24 0.37 27 0.4 3 -0.57 30 0.4 33 0.4 4 -0.68 5 -0.73 7 0.34 8 0.28 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 9 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 donor 3 6 9 10 hydrophobe 14 1 1 0 0 0 0 0 1 2