92430 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 14 9 8 8 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 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 17 17 18 18 19 20 20 22 22 22 23 23 23 24 24 25 25 26 26 27 27 28 28 29 5 7 8 9 21 16 22 19 24 6 30 31 10 32 33 11 12 34 35 36 37 38 39 13 40 41 14 42 15 43 17 18 16 44 16 45 19 46 20 47 21 21 48 23 49 50 51 52 53 25 26 27 54 28 55 29 56 29 57 58 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 2 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 53 54 55 56 57 58 -2.9861 5.5685 -4.2362 4.0901 -1.3333 -0.1327 -3.3805 -2.9533 -4.3398 1.1598 -4.1439 -2.8907 2.3414 -4.434 -3.1807 -3.9523 2.6673 3.084 3.761 4.1777 4.5163 -3.2746 -3.3414 3.1432 2.454 2.9103 1.4993 1.9559 1.2503 -1.1594 -1.3972 -0.0257 -0.2936 -2.6238 -2.2627 -3.947 -5.3161 -4.3805 -4.1522 1.3509 1.0515 -4.5375 -2.2985 -5.0369 -2.8107 2.0793 2.8273 4.7656 -3.5012 -2.2517 -4.3457 -3.1303 -2.6217 2.6419 3.4581 0.952 1.7614 0.5064 -3.0883 -0.425 2.7765 0.9126 -3.3742 -2.711 -1.2325 -3.8375 -3.9133 -2.9663 -0.804 -0.3774 -2.2834 0.5562 0.9828 1.4495 -0.9892 -2.96 -0.3575 -2.3281 -1.0268 3.6894 4.9829 1.9038 1.9494 2.822 2.9472 3.8198 3.8824 -4.4559 -3.0233 -3.0935 -1.6294 -4.8799 -3.2912 -3.8196 -3.7724 -3.4891 -4.9876 -4.0449 -2.6154 -1.4768 -0.7171 0.9141 1.6401 -0.4759 -3.9729 -2.8488 3.8827 3.3027 5.4159 4.8032 5.7111 1.245 2.7739 2.9982 4.5477 4.6588 -0.1394 1.3248 0.3229 -0.5717 -0.9668 -0.2824 0.0079 1.5861 -1.152 -1.0631 1.0689 -0.9521 -0.4233 1.1761 -0.8449 0.2193 -0.8011 0.5327 -0.2093 1.1245 0.7536 -0.204 0.5797 -0.3755 0.8228 -1.3834 1.0201 -1.1861 0.0156 -1.0196 -2.0036 0.7413 -0.1913 1.539 2.2355 2.0429 -0.679 -2.1596 -1.2391 -1.1332 -2.0977 1.8242 -1.7965 2.0063 -1.6263 -1.5577 0.8298 1.8746 -1.2582 -0.1127 0.5244 1.6391 0.1953 1.6274 -2.3196 1.9568 -1.9684 0.169 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001690E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 78.5526 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.373 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 18125160695810129263 10439779 11 18267571442940261602 10670039 82 18049456025838891796 12107183 9 17975682905831311314 12633257 1 18410291402105229647 12925494 130 17761500184461678089 12978246 48 18412268302784742481 13122387 1 18196095438839798061 13560911 43 18263357156441588218 13617811 41 17765138859189958395 14117953 113 17835522622187307276 14251764 38 18337673121593443131 14950920 106 17823412876008374498 150020 26 18342176656769450072 151778 21 18338247079595315393 15320467 1 18411700946184598573 20764821 26 18267586990742939297 20775438 99 15882898663963765580 3388396 114 17839439426219199269 463206 1 18411704261862629584 5081480 168 17342699649430396350 5309563 4 17906739451023963927 6371009 1 18196636604846344310 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 596.01 11.09 7.52 1.32 1.66 5.75 0.09 -1.63 1.89 -3.81 -0.05 0 -0.33 -1.81 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1241.666 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 340.3 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 99 24 32 74 90 38 134 144 15 107 120 79 12 17 11 29 63 47 108 140 113 153 135 91 78 51 28 136 96 43 146 68 94 18 112 132 81 123 40 141 87 3 34 59 95 9 139 70 14 151 119 49 27 75 54 128 147 41 106 117 150 118 10 97 131 142 53 57 13 16 56 102 31 124 36 92 48 42 82 126 101 145 104 73 71 127 138 23 129 80 30 110 114 37 103 65 85 76 98 58 115 93 149 86 61 45 100 148 88 33 122 89 121 64 19 67 7 143 26 8 62 46 130 105 21 83 52 39 137 84 55 69 116 6 22 77 20 133 35 2 111 50 152 4 125 60 66 44 25 5 109 72 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 39 1 0.46 10 0.14 11 -0.15 12 -0.15 13 -0.14 14 -0.15 15 -0.15 16 0.08 17 -0.15 18 -0.15 19 0.08 2 -0.19 20 -0.15 21 0.19 22 0.28 24 0.08 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.36 4 -0.17 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.08 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 7 -0.22 8 -0.08 9 -0.08 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 3 acceptor 1 4 acceptor 6 13 17 18 19 20 21 rings 6 24 25 26 27 28 29 rings 6 7 11 12 14 15 16 rings 29 0 0 0 0 0 0 0 1 1