16280917 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 8 8 8 8 8 8 8 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 5 -1 10 1 1 1 2 2 3 4 4 5 6 7 8 8 9 9 9 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 22 22 22 23 23 23 25 26 26 27 27 28 29 30 30 30 31 31 31 13 14 21 22 21 25 30 10 10 24 28 31 11 12 15 20 13 32 33 14 34 35 36 37 38 39 16 17 18 21 19 40 20 41 20 42 24 43 44 24 25 26 27 29 45 28 46 29 47 48 49 50 51 52 53 1 1 1 1 2 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 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 0.5467 0.4951 1.299 -3.8203 7.1005 5.6575 -1.4368 -7.3322 2.1973 5.9685 2.1697 1.7692 0.8234 0.4444 3.1268 2.803 4.3919 3.7446 5.3333 5.0097 1.49 -0.8456 -3.2811 -1.8208 -4.2164 -3.707 -5.5778 -6.0037 -5.0684 -3.5627 -7.6977 2.9759 2.3334 1.6486 2.5334 0.8393 0.0118 -0.3672 0.1775 4.6639 3.4697 6.3093 -0.9147 -1.0751 -3.0111 -6.3081 -5.3304 -2.8847 -4.5022 -3.0938 -7.3079 -7.4083 -8.7901 4.037 -0.5534 -1.4872 1.3479 -1.9367 -3.4398 0.1297 -1.1929 1.8076 -2.2501 2.4563 2.6519 3.1401 3.3259 0.7843 -0.5451 1.1083 -1.5507 0.1027 -1.2268 -0.916 -0.8665 -0.5959 -0.4002 0.2852 -1.6774 0.0847 -0.9969 -1.8779 2.5707 -2.3185 3.1988 1.7281 2.0564 3.4163 3.7208 2.4066 2.5927 4.0429 2.1394 -2.5808 0.3922 -1.9524 -0.3549 -2.3911 0.7702 -2.739 2.4153 3.0076 3.2662 -2.2332 -3.2607 -2.3206 -0.7962 -0.0502 -1.9946 1.6875 0.9715 0.2807 1.6604 -0.2903 -0.3443 0.5302 -1.6624 0.7764 -1.8717 0.4369 -0.1314 -0.4023 0.3586 -0.1832 0.5776 0.3068 -0.9148 -0.4429 0.389 0.6203 0.9318 -0.382 0.7033 -0.0676 -0.6102 1.0006 -1.0872 -1.7063 -2.4653 1.6888 0.9623 -2.7994 -1.9522 0.367 1.2196 0.5695 -0.4 0.9587 -0.5511 -1.3835 -0.8108 1.1262 -1.2156 0.1553 0.6483 1.7019 -2.1072 -0.6096 -1.162 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00F86D5500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 127.0611 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.991 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10674148 151 12035443935709249256 10688039 33 18186801353398336420 11545043 162 16660935481995652833 12107698 1 18411417324061577145 12166972 35 18411983580686428305 12403260 363 18412832399763671401 12422481 6 18198908011559801408 12539745 222 18128811942514334162 12633046 712 17242197775422583425 12645989 146 18408888421105329279 13533116 47 18338799034838536977 13782708 43 17169001143769304675 13914758 101 18113894932394304523 14068700 675 18272652346170043857 15419008 47 17458615727597721501 15975801 100 15866302842261248821 17349148 13 18272942643262592953 20028762 73 18343584010548295798 21033648 29 16589131896555378029 23559900 14 18336541746188601131 24893992 56 17894919486979277241 249057 25 18271253798156446617 249057 3 18337389443710083335 345986 75 17823680998426757298 4015057 19 18263364853798312691 4340502 62 11312064261315525764 508706 21 17603583028764499493 513532 50 17702682067283458692 5758199 1 10015577311883815706 6086070 43 17968923228992315661 67856867 119 18199468938573018225 9981440 41 17328865911741170024 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 581.05 17.16 3.93 1.36 13.43 2.78 0.31 -15.97 -1.84 -3.17 0.72 0.21 0.59 -2.62 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1240.965 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 321.9 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 95 60 70 87 72 112 51 29 27 110 88 21 48 113 90 97 19 122 2 91 83 125 3 81 98 39 105 103 80 119 102 26 96 75 76 64 74 17 61 89 107 123 12 114 104 126 36 82 93 115 43 85 124 46 73 68 77 10 127 8 100 49 31 92 58 79 99 101 55 25 84 117 14 109 63 44 20 120 53 42 22 66 57 24 4 54 71 86 30 9 50 47 16 32 108 65 18 62 111 56 11 38 67 7 34 52 78 15 37 118 13 106 59 5 23 94 40 33 121 6 116 45 35 28 41 69 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 37 1 -0.56 10 0.91 11 0.37 12 0.37 13 0.28 14 0.28 15 0.1 16 0.09 17 -0.15 18 -0.15 19 -0.15 2 -0.43 20 0.13 21 0.63 22 0.34 23 0.09 24 0.42 25 0.08 26 -0.15 27 -0.15 28 0.08 29 -0.15 3 -0.57 30 0.28 31 0.28 4 -0.36 40 0.15 41 0.15 42 0.15 45 0.15 46 0.15 47 0.15 5 -0.52 6 -0.52 7 -0.57 8 -0.36 9 -0.84 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 anion 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 cation 6 1 9 11 12 13 14 rings 6 15 16 17 18 19 20 rings 6 23 25 26 27 28 29 rings 31 0 0 0 0 0 0 0 1 2