53092439 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 16 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 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 2 2 3 4 4 5 6 6 6 7 7 8 8 8 9 9 10 10 12 12 13 14 15 16 16 17 18 18 18 19 20 20 21 22 22 22 23 23 23 24 25 25 26 26 27 27 28 28 29 29 30 30 31 11 17 10 12 14 25 26 24 11 14 16 9 11 13 24 39 10 15 32 33 13 19 20 15 34 17 35 22 19 21 23 36 21 37 38 40 41 42 43 44 45 25 46 47 27 28 29 48 30 49 31 50 31 51 52 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 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 -2.8411 1.9 -2.8567 0.0676 2.894 -2.712 -0.5865 2.0631 -0.0241 1.4752 -1.8752 3.1122 3.2044 -2.2091 -0.7231 -4.0517 -4.3121 5.5024 4.2613 4.4456 5.5946 -5.6479 6.7308 1.9758 0.5535 -1.2847 -2.1753 -1.7662 -3.5474 -3.1384 -4.029 1.8614 1.8748 -0.2474 -4.7875 4.1942 4.6023 6.5561 1.1924 -5.8197 -6.4508 -5.7291 6.8739 6.6594 7.62 0.5468 -0.0193 -1.842 -1.0767 -4.2417 -3.5133 -5.0973 -0.1958 -1.2942 -4.4172 3.1362 3.3376 -2.4058 -1.4192 1.3217 -2.4896 -2.4654 -1.4326 -0.7663 0.5291 -3.5033 -3.4977 -2.1704 -1.0452 -1.0289 -1.5453 1.0455 0.2664 -0.5226 -1.8621 2.6315 3.1484 2.9573 3.4051 2.3264 3.2219 2.1434 2.5912 -3.3377 -2.5033 -4.3236 -2.8706 -2.5529 2.0363 0.6785 0.8827 0.4655 -1.1835 -0.4373 -2.4804 -2.5169 -1.2379 4.1729 2.4938 3.9224 1.9737 3.5739 1.6508 2.4479 1.5211 -0.746 -0.9703 -0.5657 1.1693 0.2078 0.6648 0.2765 -0.001 -0.0752 0.733 -0.3737 0.1352 -0.4698 -0.5552 0.4256 1.1059 -0.1381 -0.5105 0.5073 0.3709 1.494 -0.285 0.7639 0.7605 -0.7361 0.2395 -1.8832 0.0681 -2.0547 -1.079 -0.616 0.9476 -1.0714 0.0553 -0.9135 0.9086 0.6658 -0.0163 1.0548 1.1508 2.5825 0.6068 -1.1602 -0.4239 1.1485 1.4306 1.1343 -2.6452 0.8255 -2.947 -1.2119 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 032A205700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 94.4902 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.76 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 108634 29 18197781007993875222 10864689 126 18051981311573651700 11014199 57 18050290567743826482 12156800 1 17831533808945344585 12293681 25 17630340640769358366 12422481 6 18189640335898474153 12645989 146 18343022224473002758 13402501 40 18409168770916366961 14117953 113 18341621395319288823 16067689 391 17124529991176580318 16993438 75 18263084331608009289 20764821 26 18409732833081766653 21033648 144 18200588232772816798 25019877 29 17632028511377617911 25265897 201 17341294611272646655 3052486 1 18187082828459078928 373842 8 17903347114066246818 437795 51 18190165795293508229 4409770 3 18337107848394699310 469060 322 16588314847709633503 508706 21 18335974320314553271 56633871 153 18194689387470992315 7237137 82 18261970582891693060 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 603.39 11.8 5.89 1.34 13.27 0.06 0.24 2.38 -1.26 -4.92 1.04 -1.5 -0.58 2.23 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1296.417 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 333.4 Conformer RMSD 7 2011.04.04 1.2 Diverse Conformer ID List 6 2012.02.08 1 149 158 91 48 95 148 120 78 163 87 4 152 123 9 73 172 129 154 144 49 150 79 62 92 126 109 35 160 102 175 93 15 130 32 71 31 51 119 143 140 173 83 20 104 37 21 127 61 46 14 147 82 63 155 12 41 33 103 159 11 22 59 27 45 170 110 47 139 135 141 142 67 113 125 97 70 132 167 65 16 6 114 162 165 26 134 25 105 53 13 8 29 153 174 55 44 115 84 145 10 137 118 121 60 81 171 72 131 28 68 54 69 107 85 169 88 164 106 166 76 99 23 101 18 157 52 89 30 133 156 96 80 111 138 90 112 116 136 5 19 122 74 146 38 75 77 3 64 7 98 128 58 94 56 24 50 117 57 168 151 40 42 2 161 39 124 86 43 17 36 66 108 100 34 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 42 1 -0.24 10 0.42 11 0.65 12 0.08 13 0.12 14 0.62 15 -0.14 16 -0.04 17 -0.04 18 -0.14 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 0.14 23 0.14 24 0.57 25 0.34 26 0.08 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.37 4 -0.36 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 6 -0.23 7 -0.62 8 -0.55 9 0.03 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 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 8 donor 5 1 6 11 16 17 rings 6 12 13 18 19 20 21 rings 6 26 27 28 29 30 31 rings 6 6 7 9 11 14 15 rings 31 0 0 0 0 0 0 0 1 3