51865777 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 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 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 5 1 1 1 2 3 3 4 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 18 18 19 19 20 21 21 21 22 23 24 25 25 26 26 27 27 28 29 29 31 31 31 32 32 32 23 24 17 28 31 30 32 8 9 10 33 11 17 47 22 24 11 12 34 14 37 38 13 35 36 39 40 15 16 41 42 46 43 44 45 18 48 19 49 21 20 50 20 51 52 22 53 54 23 55 25 26 27 28 56 29 57 30 30 58 59 60 61 62 63 64 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 8 5 11 12 34 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 -3.0649 1.7938 -3.7099 -6.3024 2.2515 2.2449 -1.6514 3.4126 1.6901 2.5942 3.4761 4.7141 1.3627 1.2908 5.0904 5.5385 1.496 6.291 6.7392 7.1155 0.2526 -1.024 -1.6409 -2.7373 -3.6544 -3.2398 -4.9555 -4.1263 -5.842 -5.4274 -2.3648 -7.6132 1.4994 3.2307 3.3737 2.9242 2.4145 0.78 4.2544 3.7146 1.5359 1.1363 0.5947 2.1345 0.7819 0.4819 1.9455 4.4651 5.292 6.585 7.3798 8.0501 0.1916 0.3493 -1.3354 -2.217 -5.3486 -6.8382 -2.1945 -1.6474 -2.2065 -8.173 -8.145 -7.593 -3.1478 -3.2704 2.9103 2.5364 0.5141 -1.9707 -1.8234 0.1316 1.8579 0.4291 -1.3969 0.7345 0.7452 1.8484 2.0092 0.0156 -2.8724 2.5648 0.5712 1.8458 -3.3201 -3.0357 -3.886 -1.7726 -0.6585 0.605 -0.846 1.6812 0.2301 1.4936 3.017 2.2596 -0.1666 0.4614 1.1555 -0.5908 2.6413 2.0155 -1.6993 -1.875 0.4534 1.8157 2.674 2.0274 0.9233 0.1974 -1.721 2.5789 -0.9696 3.5565 0.0136 2.2786 -2.852 -4.3986 -4.8729 0.7032 -1.8074 0.0101 2.4083 2.7996 4.0604 3.2003 1.5537 1.9338 -1.0006 -0.621 0.7149 -0.2153 -0.1855 1.2496 0.7113 0.6875 0.1826 -1.6454 0.7728 0.2078 -2.4656 1.6419 0.6313 -0.6577 0.5022 0.1892 -1.0996 -0.6762 1.2463 0.5002 -0.3936 -0.0277 -0.0748 0.3464 -0.5413 0.3007 -0.5867 -0.1658 1.1774 -0.7051 -0.0115 1.7124 -1.8919 -1.8608 -0.056 -0.4014 1.4842 -0.1796 -3.5076 -2.483 1.8281 2.3144 1.9324 -2.1141 2.1873 1.3127 -1.0349 0.5203 -1.7768 -1.0208 2.2357 1.4215 -0.7113 0.6956 -0.8576 -0.9547 2.072 0.379 1.4695 -0.6765 -0.0581 -1.7507 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 031768B100000013 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 100.8894 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.753 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 629.84 17.56 4.77 1.37 2.5 3.05 0.38 -16.51 4.42 -3.8 -0.9 0.82 -0.11 -0.66 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1310.247 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 362 Conformer RMSD 7 2011.04.04 1.4 Diverse Conformer ID List 6 2012.02.08 19 56 37 2 33 30 1 108 83 123 109 70 60 5 45 93 94 103 126 35 8 106 3 15 75 121 31 64 76 127 91 87 122 80 101 12 63 17 79 133 20 26 51 120 71 53 68 114 125 54 59 119 81 32 107 65 40 9 98 99 55 129 49 131 117 57 92 14 132 38 135 43 74 24 77 44 97 10 116 104 48 16 110 82 89 115 134 4 113 73 25 61 69 11 130 34 128 86 47 85 72 67 7 41 28 90 66 27 96 13 137 6 23 105 112 18 46 22 124 95 62 118 42 50 84 21 39 52 111 29 78 36 58 88 102 100 136 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 41 1 -0.08 10 0.5 11 0.3 12 -0.14 15 -0.15 16 -0.15 17 0.57 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.24 22 0.05 23 -0.11 24 0.33 25 0.05 26 -0.15 27 -0.15 28 0.08 29 -0.15 3 -0.36 30 0.08 31 0.28 32 0.28 33 0.45 4 -0.36 47 0.37 48 0.15 49 0.15 5 -0.96 50 0.15 51 0.15 52 0.15 55 0.15 56 0.15 57 0.15 58 0.15 6 -0.73 7 -0.57 8 0.65 9 0.5 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 12 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 1 6 donor 1 7 acceptor 5 1 7 22 23 24 rings 6 12 15 16 18 19 20 rings 6 25 26 27 28 29 30 rings 32 1 1 0 0 0 0 0 1 2