66539157 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 64 65 66 67 68 69 70 16 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 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 3 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 14 15 15 16 16 17 18 19 19 20 20 21 22 23 24 24 25 25 26 26 27 28 28 28 29 29 29 30 30 30 32 32 33 33 33 34 34 34 35 35 36 36 37 38 39 39 39 13 16 18 28 14 30 31 8 10 42 13 17 31 32 60 9 40 41 12 15 19 20 13 21 22 14 43 18 23 44 17 24 26 23 21 45 22 46 47 48 49 25 50 27 29 27 51 52 31 53 54 55 56 57 34 58 59 35 36 37 38 39 61 62 63 37 64 38 65 66 67 68 69 70 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 2 2 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 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 57 58 59 60 61 62 63 64 65 66 67 68 69 70 -8.1939 4.627 3.108 7.1205 -1.6517 -7.9442 7.8068 -0.7757 0.6602 -3.0562 -5.8346 1.2304 -7.2725 2.5625 1.4225 -9.6379 -9.3026 3.3246 -3.648 -3.8535 -5.0372 -5.2426 2.7545 -10.9713 -11.9791 -10.3405 -11.6701 5.5049 -13.4058 2.4997 6.9008 9.1927 11.9249 3.5562 9.9615 9.7901 11.3276 11.1562 13.3857 -0.9509 -0.9468 -1.2691 0.6362 0.9887 -3.0659 -3.4037 -5.4756 -5.8047 3.3026 -11.2086 -10.1102 -12.4585 5.2248 5.5191 -14.0665 -13.5577 -13.7084 1.7237 2.0392 7.4485 4.3472 4.0332 3.1211 9.5083 9.2612 11.9156 11.6109 13.559 13.8078 13.9335 0.307 0.6425 2.4631 1.1092 0.2464 -0.6714 -1.093 -0.5018 -0.1945 0.134 -0.0862 1.0039 -0.2005 1.2893 -1.1078 -0.1323 -0.6389 0.376 -0.7355 0.8934 -0.8456 0.7832 -0.8225 -0.0359 -0.4628 -1.0634 -0.9702 -0.4749 -0.3721 3.6662 -0.0455 -1.0653 -1.0095 4.7456 -2.2179 0.1152 -2.19 0.1431 -0.9806 -0.2627 -1.5794 0.8893 1.7099 -2.0416 -1.3438 1.5788 -1.5321 1.4213 -1.5479 0.3593 -1.4619 -1.3029 -1.2956 -0.8154 -0.1985 0.4611 -1.3005 3.9698 3.5195 -1.9916 4.446 4.911 5.6879 -3.1443 1.0459 -3.095 1.0678 -1.2447 0.0129 -1.6851 1.386 0.6498 -0.8009 0.0254 0.2785 -0.9874 0.4844 -0.5692 -0.2458 0.2186 0.099 -0.6753 0.0372 -0.376 0.4828 0.5524 -0.7069 0.3528 -0.6976 1.0751 -0.7572 1.0152 0.7822 0.982 0.1137 -1.5647 -1.1434 0.7744 0.5438 -0.335 0.3786 0.2004 -0.3601 -0.2336 0.3623 -0.2416 0.082 -0.5217 -0.6603 -1.6261 -0.4513 0.9638 -1.2504 0.8307 -1.3831 1.7892 -1.4776 1.6903 1.3761 1.9656 -2.5487 -1.8143 0.1012 1.8156 -0.3125 1.2385 1.0384 -1.0458 0.65 0.8009 0.462 -1.2053 0.1109 0.7056 -0.3916 0.21 -0.8675 -1.7082 -0.4743 -0.0253 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03F74E9500000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 130.4179 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.984 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10580692 12 18060702758781549586 10883706 142 15841550773307336603 12013929 2 18040152911631978299 12741549 16 15195565710304365851 14251764 46 18273495671578011171 14251920 1 17775004583114004819 15219723 13 17846218813986747470 15247644 1 18409730659976767987 15347591 1 18121781900376567995 15840311 113 17989200495356885096 15890870 6 15791448214483504138 16728433 110 17385726911427746164 20105231 36 18186799171502163178 21026386 74 18271525417002157704 21057603 11 11599711880249411244 21057603 43 18130785690936492240 21102433 48 18130785651000034798 232437 2 18201718452952451043 23528521 120 14418137331658470390 23581129 1 18409449184761816459 3092352 35 17988924474339689302 4874694 18 12031789184612645989 5028188 123 13190350083730303225 5381727 24 17060617802425071983 59521270 166 18409444758111381079 9663363 56 16660363679518652006 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 773.9 60.63 2.37 1.06 2.14 3.87 -0.02 -32.37 -3.92 6.51 -0.41 -2.02 -0.08 -2.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1672.287 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 425.4 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 3 14 23 28 16 22 5 32 41 40 17 18 38 29 43 6 30 9 42 25 13 34 27 10 33 26 37 11 36 31 24 20 19 8 39 21 7 35 1 4 15 12 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 54 1 -0.08 10 0.1 11 0.05 12 -0.15 13 0.33 14 0.08 15 -0.15 16 0.04 17 0.23 18 0.08 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.14 26 -0.15 27 -0.15 28 0.34 29 0.14 3 -0.36 30 0.28 31 0.57 32 0.12 33 -0.14 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 0.14 4 -0.57 42 0.4 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.87 50 0.15 51 0.15 52 0.15 6 -0.57 60 0.37 64 0.15 65 0.15 66 0.15 67 0.15 7 -0.55 8 0.51 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 1 6 acceptor 1 7 donor 5 1 6 13 16 17 rings 6 10 11 19 20 21 22 rings 6 16 17 24 25 26 27 rings 6 32 33 35 36 37 38 rings 6 9 12 14 15 18 23 rings 39 0 0 0 0 0 0 0 1 9