11374217 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 9 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 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 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 27 27 27 28 28 29 29 30 30 31 31 32 32 33 9 15 15 16 8 11 15 10 12 16 16 27 45 9 10 34 13 14 35 36 12 37 38 39 40 17 19 18 20 21 41 22 42 23 43 24 44 25 46 26 47 25 48 26 49 50 51 28 52 53 29 30 31 54 32 55 33 56 33 57 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 8 5 9 10 34 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 53 54 55 56 57 -6.7537 2.8627 2.8489 -2.6538 1.4071 -0.508 -2.2496 1.0164 2.2627 0.5073 0.545 0.0057 1.9503 3.2714 2.4089 -1.857 0.8964 2.9624 2.7183 4.4975 0.6122 3.8769 2.4338 5.412 1.3807 5.1017 -3.609 -4.449 -5.1431 -4.5238 -5.9234 -5.3041 -6.0039 0.1803 0.1424 1.3007 -0.2808 1.0943 -0.7658 0.8081 0.2774 2.0218 3.5564 4.7828 -1.6147 -0.2081 3.636 3.0347 6.3664 1.1599 5.8141 -3.5652 -4.0536 -5.0946 -3.9811 -6.4695 -5.3665 -2.1022 -0.2458 1.2824 3.165 1.4345 2.2945 1.3684 0.5372 -0.3753 1.3227 2.5444 3.268 -1.8692 0.0975 0.884 2.3349 -2.2821 -0.013 -2.8217 0.6371 -3.6401 0.4154 -4.1797 1.0653 -4.5888 0.9545 1.2749 0.3728 0.9025 -0.983 0.0642 -1.8213 -1.2978 -0.0393 0.6553 1.9336 2.1154 3.2251 3.986 3.8274 -1.571 -0.4308 -2.5388 0.739 0.6538 -3.9589 0.3283 -4.9191 1.4843 -5.6462 1.2876 0.8956 2.2757 1.9616 -1.4019 0.4717 -2.8818 -1.2845 -1.8047 -3.5079 0.0726 -1.6809 0.1421 1.4408 -0.6192 -0.4674 0.5907 -2.0621 -0.8306 -0.3088 0.5935 -2.4391 0.5228 0.5096 1.9502 -0.9828 0.2014 0.6536 2.9124 -0.8388 1.1637 -0.0206 2.5191 1.9238 1.0666 -0.0146 1.3632 -0.8109 0.5669 -0.5203 -1.0423 1.3657 1.0361 -2.6421 -2.7203 -1.1243 -0.335 1.0455 2.2926 -1.6134 -0.8406 1.7661 1.2901 3.9678 -1.3603 0.8582 0.0922 3.2683 2.9513 1.9783 -0.2496 2.2061 -1.6564 0.7927 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00AD8E8900000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 92.7857 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.683 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10928967 22 18128557985034515487 11093857 51 18191612837793523654 11443803 9 18042420187299956884 11578080 2 18054224332706870680 11607047 403 18411978079513966386 11720765 8 14924206232232618220 12160290 23 15881023498485588780 12553582 1 18190484743216135289 12596602 18 17346598586719121491 12969540 37 17978230461445429386 12977781 61 17464505652099698542 13583140 156 17915448403049203768 13782708 43 17987810605258391062 14400156 147 17764897709234721598 1454969 45 18336828688542907364 14863182 85 18409456873096148198 14950920 106 17487901099138307593 15183329 4 14129325278984438497 16114785 44 16409534484998871290 17349148 13 18186525401475157849 17809404 112 18263914459014071165 17909252 39 18199198286476660819 19315092 285 17916861305703315091 20028762 73 18271521008781947623 20764821 26 17978802529920420931 20775530 9 17904215736509392611 21304303 172 17694766816488045138 21315764 371 18130793360491788867 23559900 14 17901396588790882644 23572383 38 18335133164419178995 25222932 49 17846203484667173247 3052486 1 18265904729436659450 339767 52 18335135410586750617 354706 35 17751929270695816711 463206 1 18337966614595127275 469060 322 18195497437669155285 59444896 2 17535751029800380228 613672 6 18259990362286505561 6442390 28 18343580750983759010 6703917 75 18272657887664546288 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 639.3 12.73 4.57 2.49 19.84 4.67 -0.47 2.02 3.3 -1.14 -1.19 -2.96 -1.37 0.09 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1402.802 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 344.8 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 2 7 34 23 36 57 37 13 45 54 46 38 35 42 56 40 43 9 44 60 47 25 6 31 41 20 19 50 18 26 16 39 10 24 15 48 55 59 14 49 52 32 51 1 58 33 17 8 4 21 53 28 22 29 12 27 30 11 3 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 48 1 -0.19 10 0.3 11 0.3 12 0.3 13 -0.14 14 -0.14 15 0.78 16 0.69 17 -0.15 18 -0.15 19 -0.15 2 -0.43 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.44 28 -0.14 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 0.19 4 -0.57 41 0.15 42 0.15 43 0.15 44 0.15 45 0.37 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.66 50 0.15 51 0.15 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.66 7 -0.73 8 0.3 9 0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 3 acceptor 1 4 acceptor 1 7 donor 5 2 5 8 9 15 rings 6 13 17 19 21 23 25 rings 6 14 18 20 22 24 26 rings 6 28 29 30 31 32 33 rings 6 5 6 8 10 11 12 rings 33 1 0 1 0 0 0 0 1 2