29927243 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 16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 13 13 14 14 14 15 16 18 18 19 19 20 20 21 21 22 22 23 23 24 24 24 25 25 26 26 10 14 12 16 17 38 17 27 46 10 12 13 11 16 30 18 36 37 11 28 12 29 15 17 15 31 32 19 18 20 33 21 34 22 23 24 35 25 39 26 40 41 42 43 27 44 27 45 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 10 1 11 7 28 2 1 11 8 10 12 29 1 1 18 9 16 20 33 1 1 19 15 34 21 35 24 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 1.5374 1.5121 -2.1866 3.1123 4.9552 -4.7456 1.8643 -1.1867 -4.6419 0.8119 0.1869 1.2608 3.0119 2.6374 3.3949 -2.2789 3.824 -3.6043 4.5728 -3.9098 4.9493 -4.0745 -4.0262 6.1588 -4.3557 -4.3075 -4.4722 0.2291 0.3149 -1.37 2.041 3.3361 -3.5401 5.1601 4.3607 -5.5297 -4.4186 3.6163 -3.986 -3.9061 6.8433 5.8672 6.7013 -4.4826 -4.3964 -4.7906 1.1968 2.173 2.0492 -0.5163 0.5179 -3.9862 0.8888 1.8212 2.3452 0.8472 2.0434 1.7551 0.162 -0.2608 -0.4162 1.8431 0.0899 1.563 -1.2509 0.0795 -2.1413 -0.5954 -0.612 -3.0039 -1.9616 -1.9782 -2.6529 -0.0815 3.0328 1.6319 -1.1609 -0.1438 1.9334 -1.1173 -2.3309 2.2253 3.3379 -0.5875 -0.0703 -0.1052 -2.834 -4.0587 -2.8034 -2.4819 -2.5053 -4.3012 2.4068 -2.1544 1.676 -2.3349 -1.4606 -0.249 -0.2069 -0.4037 0.4455 0.7915 0.0409 -1.0485 -0.1388 2.3424 1.0249 0.4669 -1.3654 -0.233 1.1757 -0.2376 0.2608 -1.4473 0.9682 0.4124 -1.4511 0.9645 -0.2452 0.7441 0.4962 -1.3864 2.5305 3.1783 -1.2637 2.0802 -0.6315 -0.0418 0.3775 -3.1735 -2.3945 1.9217 -0.4245 0.409 1.3417 -2.3965 1.9106 0.6701 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 01C8A74B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 75.3323 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.286 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10042902 136 18336260163642528810 10498660 4 11747199269942907063 10622 236 18334285492125032219 10928967 22 18126855017384913967 11370993 144 16343433825537138345 11796584 16 18271532991967368436 12422481 6 17845643747471479366 12616971 3 17676773067469003576 12633257 1 16128087974688049575 13009979 54 18409736135848378825 13583140 156 16558740209420541101 14251751 18 18343861100341824146 14480069 147 17822583793112445259 14739800 52 9438816346046433086 14848178 5 18410000052982783527 14950920 106 16629954546912565915 15163728 17 10737287909486753352 15484559 13 13057150508014085604 15537594 2 18260561034332473665 17492 89 18338793541527996611 17909252 39 18119256300708529130 20626108 58 18335697256443543172 22393880 68 17313374621812758021 23559900 14 18342446067616322433 2838139 119 10881983674610712322 3459 110 16056021571809178847 44062 13 18334572435053280053 46194498 28 14852470876621078671 463206 1 18262518087335687315 508706 21 18273219694750407079 5104073 3 17988924487387894785 559249 180 18337669699253367021 57307002 182 13757782802515267691 574716 61 17530686523922050277 633830 44 16371019450991413072 7970288 3 18337951311258152795 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 515.21 13.38 3.46 2.03 1.49 2.29 -0.02 11.91 0.84 -2.91 0.04 1.56 -0.52 -1.34 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1089.449 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 289.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 4 25 13 32 7 31 14 29 27 3 30 17 22 9 15 8 10 21 28 18 33 12 26 11 19 2 20 16 24 6 23 34 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 38 1 -0.45 10 0.44 11 0.28 12 0.58 13 0.12 14 0.37 15 -0.14 16 0.57 17 0.71 18 0.47 19 -0.15 2 -0.57 20 -0.14 21 -0.29 22 -0.15 23 -0.15 24 0.14 25 -0.15 26 -0.15 27 0.08 3 -0.57 30 0.37 34 0.15 35 0.15 36 0.36 37 0.36 38 0.5 39 0.15 4 -0.65 40 0.15 44 0.15 45 0.15 46 0.45 5 -0.57 6 -0.53 7 -0.39 8 -0.65 9 -0.99 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 2 acceptor 1 24 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 8 donor 1 9 cation 1 9 donor 3 4 5 17 anion 4 7 10 11 12 rings 6 1 7 10 13 14 15 rings 6 20 22 23 25 26 27 rings 27 3 3 0 1 1 0 0 1 24