10236758 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 8 7 7 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 1 1 1 2 2 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 16 17 17 17 18 18 19 19 19 20 20 21 21 22 22 23 23 24 16 7 8 10 13 15 16 5 6 9 25 7 26 27 8 28 29 30 31 32 33 11 34 35 12 36 37 14 38 39 13 40 41 42 43 19 44 45 18 21 17 20 46 47 20 22 50 51 52 48 49 23 53 24 54 24 55 56 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 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 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 -3.9752 1.3537 -2.8602 3.8272 3.7285 2.4398 2.6611 1.4148 4.8213 0.3341 6.2143 -1.0617 -1.541 7.2139 -2.9565 -3.9942 -5.298 -4.2132 8.6118 -5.4257 -1.8267 -4.3245 -1.9481 -3.1954 4.179 4.6756 3.4949 2.105 2.4885 2.9726 2.5957 0.4641 1.6707 4.4802 4.8678 0.3061 0.5693 6.5537 6.2087 -1.1428 -1.7645 -0.8216 -1.613 6.8942 7.2434 -6.13 -5.337 -6.3356 -5.5092 8.9737 8.6262 9.3102 -0.8269 -5.2928 -1.0647 -3.2874 -2.7792 -1.5217 -0.7572 0.0457 -1.2661 0.6864 -2.1896 -0.3018 1.0026 -2.4335 0.3839 -1.8038 -1.382 1.3575 0.6521 -1.5538 -0.8031 1.2214 0.7622 0.342 1.486 2.5922 2.8535 3.4065 -0.1858 -1.8144 -1.0614 1.0375 1.5676 -2.5216 -3.0825 0.2329 -0.5425 1.2757 1.9315 -3.341 -2.7501 0.0967 -0.5194 -0.9753 -2.5555 -0.7605 -2.2905 1.6214 2.2857 -1.5022 -0.4383 0.9099 -0.0385 0.5178 -0.1515 1.4756 1.1273 3.0299 3.4857 4.468 0.8015 -0.4017 0.4612 -0.5431 0.2429 -0.6573 -0.3477 -1.2178 0.1089 -0.9199 0.1905 -0.8971 0.4906 0.8144 0.2131 0.6668 0.8366 -0.0589 0.8687 -0.1455 0.206 -0.3338 -0.0546 -0.3237 -1.5581 0.2205 1.2958 0.3279 -1.3084 -1.347 0.286 -1.2379 -2.2583 1.1155 -0.4731 -0.3033 -1.9445 -0.812 0.8083 -1.6087 -1.2831 1.0283 1.1036 1.8293 0.2318 0.6966 1.8705 0.0795 -1.1707 -0.1351 1.4714 1.3171 0.4169 -0.5633 -0.0486 -0.5328 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 009C335600000004 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 40.7011 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.471 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18411134780017974072 100830 39 18411417307129985192 10411042 1 18048599519746705859 10554248 39 15123519142729438508 10675989 125 17185027272583989773 11135609 187 18192706736500728829 12035758 1 18191332475924641755 12107183 9 17683517343076696898 12403259 415 18272099244708494374 12596602 18 17458907153855537048 12838862 33 18341034268599689549 12892183 10 18260833674298361718 13402501 40 18343865528199918120 13403585 85 18409166618884284248 13726171 33 18341898428883701984 13911987 19 17203324494546468511 14251764 38 18054511300798247357 14466204 15 18410291420028780312 14739800 52 18335127666697451818 15196674 1 18338239245717041693 15419008 145 18260816083156705720 20765182 40 18341608209775192288 21033648 144 18262511473128204269 21315764 268 18411696612953207824 21756936 100 18272641368908615198 22956985 138 17107638679570931651 23559900 14 17908707224582631063 24771293 8 18272099284349617809 2838139 119 18201429312208151388 474144 1 17678199271563341772 484985 159 10737282412102746629 5104073 3 18263933145889164682 57527585 21 16843877552253218897 58902169 19 13038909967382916448 7808743 9 18342451573869377402 9709674 26 18196099846030313855 9981440 41 18260556593379014259 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 478.08 17.4 3.32 0.95 33.03 0.83 -0.05 7.37 5.8 -3.78 -0.24 0.21 -0.22 1.69 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 982.004 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 274.4 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 4 44 80 72 57 50 64 28 59 75 26 77 74 81 33 34 46 42 10 83 54 51 76 25 79 13 86 61 52 3 43 78 70 84 18 8 68 41 63 11 66 9 31 87 55 67 73 29 88 58 24 60 82 37 23 14 36 45 62 85 35 2 53 56 69 48 22 16 12 15 6 19 30 47 1 20 27 40 38 39 5 17 71 7 49 65 32 21 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.57 10 0.27 13 0.3 15 0.12 16 0.57 17 0.06 18 -0.14 2 -0.81 20 0.14 21 -0.15 22 -0.15 23 -0.15 24 -0.15 3 -0.48 53 0.15 54 0.15 55 0.15 56 0.15 7 0.27 8 0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 19 hydrophobe 1 2 cation 6 15 18 21 22 23 24 rings 6 2 4 5 6 7 8 rings 6 3 15 16 17 18 20 rings 24 0 0 0 0 0 0 0 1 1