9620303 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 35 8 8 8 7 7 7 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 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 4 5 5 6 7 7 7 8 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 22 22 23 24 25 25 26 26 27 28 28 28 29 30 30 30 31 32 24 14 20 21 28 8 9 6 29 31 31 51 52 32 33 33 53 54 12 14 15 13 16 17 18 34 35 19 36 22 37 19 38 23 39 40 21 24 25 23 41 42 27 26 43 27 29 44 30 45 46 47 48 49 50 32 33 1 1 1 1 1 1 1 1 2 2 1 1 1 2 2 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 5 -1 6 29 47 26 2 1 6 -1 5 31 32 7 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 47 48 49 50 51 52 53 54 1.5096 2.5966 1.1559 -9.3323 -3.7272 -5.0827 -5.4267 -8.0524 -9.2801 -7.421 4.7787 5.493 6.8817 3.3083 5.4244 4.8594 7.5154 7.5962 6.7901 1.2286 0.514 5.5849 6.9507 0.5641 -0.8783 -1.5495 -0.8284 0.8408 -3.0014 2.0575 -5.8188 -7.2709 -7.9805 3.0646 2.9892 4.8759 3.7966 8.5819 8.6644 7.2922 5.0825 7.5145 -1.4275 -1.3545 0.5446 0.0102 -3.4826 1.8447 2.8983 2.3788 -4.4444 -6.0919 -6.419 -7.9847 3.8144 0.904 -1.4292 -1.0642 -0.0127 0.2953 -2.0823 -1.6214 0.3266 1.8316 0.931 -0.2765 -0.2447 0.969 2.1521 -1.5147 0.9934 -1.4518 2.1833 0.9588 -0.2288 -2.7042 -2.673 2.1802 -0.1942 1.0274 2.2147 -2.3759 1.0627 -3.2361 -0.7673 -0.5705 0.6029 1.9047 0.178 3.0891 -1.6052 1.0417 -1.4513 3.1341 -3.6557 -3.5995 -1.1263 3.166 -1.8724 -3.0025 2.0576 -3.9871 -2.6197 -3.7454 -2.333 -2.8438 1.9822 2.6753 -0.581 -0.4322 -0.1821 0.3658 -0.012 0.0404 0.2256 0.3401 0.2553 0.0399 0.5132 0.446 0.1756 0.7952 0.3171 0.6408 -0.0197 0.1081 0.0509 -0.3584 -0.2325 0.5704 0.3047 -0.4096 -0.157 -0.2078 -0.3341 -1.2013 -0.1295 -1.4686 0.1576 0.2158 0.1631 1.3161 1.4823 0.3662 0.8382 -0.229 -0.0988 -0.1025 0.7195 0.249 -0.0495 -0.3735 -2.1299 -0.8588 -0.1746 -2.2345 -1.8033 -0.5542 0.1888 0.3131 -0.0254 0.006 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0092CB4F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 101.7212 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.002 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18125444103384582729 11135926 11 18271796926698725479 11719270 70 18343303673668755695 12522641 24 17775562061463552152 12592606 108 18408884066693773579 13008946 267 18049443948502969220 13248334 5 18119531187296273308 13617811 41 15936411122436353734 13811026 1 18335137587750171121 13885169 127 18334574625608478765 15301273 46 18410853257042372449 15840311 113 18260551151871494004 18335252 98 18334573551808418160 19301679 30 18340769235047899332 19841028 212 18260544494587899890 20771845 140 17060619984141962206 21150785 3 12396298158239133617 21267235 1 18408603647588109580 21583282 1 17533229797671054220 249057 3 13767932338384505833 3178227 256 18342175595912826397 439807 62 18335138675009821834 59521120 56 16773504585869509127 9831232 110 18268713797400137078 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 637.57 28.03 3.53 0.83 50.82 0.21 0.14 -8.09 -6.28 -4.56 0.79 -0.44 -0.28 0.18 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1374.796 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 357.2 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 55 97 115 89 90 63 113 107 116 105 76 112 121 57 67 20 99 91 44 43 26 17 30 78 70 108 114 94 83 74 3 87 68 53 15 119 61 32 118 51 81 77 54 102 24 79 11 95 88 120 5 101 40 33 93 106 7 82 65 92 16 48 39 85 29 98 34 64 62 13 66 28 22 59 52 75 73 86 41 111 37 14 47 36 104 72 25 35 27 31 96 10 38 18 56 71 42 109 12 46 21 60 80 69 8 84 110 6 103 45 19 4 117 100 50 23 49 58 9 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 44 1 -0.11 10 -0.88 11 -0.14 14 0.42 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 0.08 21 0.08 22 -0.15 23 -0.15 24 0.11 25 -0.15 26 0.09 27 -0.15 28 0.28 29 0.3 3 -0.36 31 0.59 32 0.2 33 0.37 36 0.15 37 0.15 38 0.15 39 0.15 4 0.24 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 47 0.06 5 -0.45 51 0.4 52 0.4 53 0.4 54 0.4 6 -0.45 7 -0.85 8 -0.41 9 -0.41 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 1 hydrophobe 1 10 donor 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 7 donor 1 8 acceptor 3 6 7 31 cation 3 9 10 33 cation 5 4 8 9 32 33 rings 6 11 12 13 15 17 19 rings 6 12 13 16 18 22 23 rings 6 20 21 24 25 26 27 rings 33 0 0 0 2 2 0 0 1 4