53393835 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 65 66 8 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 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 7 8 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 24 25 25 25 26 26 27 28 28 29 29 30 30 31 32 33 34 34 23 24 31 34 32 34 11 20 24 14 23 56 8 9 26 27 10 27 12 13 35 15 36 37 16 38 39 18 19 40 17 41 42 17 43 44 45 46 22 49 50 21 47 48 23 25 51 22 54 55 52 53 26 57 58 59 60 61 28 29 30 31 62 33 63 32 33 64 65 66 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 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 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 20 5 23 25 51 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 65 66 5.3039 0.8216 -5.6875 -7.6563 2.7948 3.2642 -0.8352 -1.6782 -1.3799 -2.671 3.594 3.1579 3.5222 3.6043 3.9546 4.317 3.8832 3.2075 2.8056 3.5311 1.4724 1.7211 4.1553 1.4078 4.5954 0.6408 -2.8164 -4.085 -4.17 -5.2337 -5.4129 -6.5371 -6.4806 -7.1108 4.6474 2.097 3.2952 3.9149 2.4966 4.6805 3.5745 5.0023 5.3858 4.1902 4.5188 2.8562 3.3185 2.6692 3.4103 3.7562 2.8635 1.4403 1.1189 0.7081 1.1096 2.3143 5.402 4.1502 5.0701 0.6966 1.0033 -3.307 -5.1815 -7.3688 -7.6079 -7.3208 -1.0038 1.8128 -1.6429 -0.4327 0.9759 -2.0397 0.9611 0.2966 1.9178 1.8952 1.4677 0.8255 2.9949 -3.3151 1.3724 3.5394 2.895 -3.3877 -4.4544 0.2665 -4.4555 -3.7332 -0.9767 1.2016 1.1548 0.65 0.9168 0.5928 -0.4209 1.2989 -0.6967 -0.0056 0.9995 -1.4702 1.2056 0.9839 -0.2585 3.4319 3.364 -3.4775 0.9416 1.06 3.3526 4.6261 3.2571 3.2013 -5.4066 -4.35 -2.4729 -4.2037 -0.0546 -4.3487 -2.8179 -3.9225 -5.4765 -1.9043 1.4362 2.0778 0.6355 -0.4412 1.0925 -0.988 2.0903 1.5416 -2.4163 -1.2211 0.501 -0.3777 -1.8211 -1.1379 0.5072 0.8907 1.6706 0.8677 2.435 2.1273 -0.589 -1.9085 -0.6622 0.3098 -3.0901 -1.8463 -3.16 -1.1591 0.932 1.5581 0.186 -1.1384 0.9379 0.52 2.1834 1.7127 1.1892 0.6072 -0.3502 1.0056 -0.8822 -0.4922 0.4513 -1.9779 -0.4519 -2.1233 -1.858 0.2642 -0.7563 0.4325 -4.0234 -2.9992 -1.6843 -1.9085 -3.9759 -3.3942 0.7486 2.0132 -1.7199 -1.6462 2.361 -1.9989 -1.1791 0.7632 0.0287 1.2225 1.4999 2.5708 3.0241 1.7474 2.6454 -0.6837 1.7499 0.7555 -1.7347 -3.0244 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 032EB9AB00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 71.0727 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.979 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10622 236 18198055872789427619 10677351 27 18201173117541229487 11069576 57 18339928121394907078 11135609 149 17754152220602901002 11796584 16 17346880018698680129 12539747 167 17466513725968643346 13150687 139 18191043355827555524 13533116 47 18272930475398801699 1361 2 18410852148946254186 13782708 43 13758089480376168437 15001296 14 18201427078408906595 15183329 4 18335135415061254085 15250474 111 18272649052510460551 15264996 154 18202287970217707655 15705408 1 18047501962112155708 15799311 1 18130792265766134947 15803439 3 17977419275704597558 16989713 51 17112137340113116182 18365409 1 18198336446261063646 21033648 29 14201392824377246769 21223535 225 17169259352723867877 21304303 282 17542231602989903284 21599406 157 18259982700313003415 25222932 49 17417511605788883177 3004659 81 18340761568277789499 3044373 193 17095245843452946615 34797466 226 17458345260864860681 376196 1 16953396864838611928 4093350 32 17967532385110817749 46194498 28 17967533449866860196 463206 1 18130212848586626563 474144 1 18271529706338863167 513532 50 17632580435827619342 5223283 242 17535175654258307413 54076057 255 9078833060499064306 59682541 52 18259700095395714725 60123966 16 17240205451826733860 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 646.34 17.06 4.95 2.66 36.62 5.79 -0.94 -0.64 -6.85 -9.34 -1.75 -1.6 -1.8 -4.65 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1383.279 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 356.8 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 95 143 20 45 36 128 82 76 72 119 22 127 64 148 65 31 93 124 2 147 32 71 108 67 26 51 129 120 68 101 54 40 78 23 152 91 59 134 83 16 17 18 113 21 133 10 66 14 136 4 106 150 56 116 19 62 61 105 99 24 107 102 138 75 50 58 12 137 100 29 115 80 69 8 90 34 146 55 63 131 114 25 7 44 111 41 79 70 57 60 52 35 130 49 39 140 77 149 89 47 6 104 37 98 145 42 3 103 151 30 11 28 123 121 142 97 86 122 96 46 81 125 139 135 126 27 88 53 132 84 43 74 33 109 85 13 112 73 38 87 117 48 144 5 15 9 94 110 141 118 92 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 28 1 -0.57 10 -0.23 11 0.3 14 0.3 2 -0.57 20 0.36 23 0.57 24 0.57 26 0.32 27 0.46 28 0.05 29 -0.15 3 -0.36 30 -0.15 31 0.08 32 0.08 33 -0.15 34 0.56 4 -0.36 5 -0.66 56 0.37 6 -0.73 62 0.15 63 0.15 64 0.15 7 0.58 8 -0.71 9 -0.42 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 11.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 3 8 10 27 cation 5 14 18 19 21 22 rings 5 3 4 31 32 34 rings 5 7 8 9 10 27 rings 6 11 12 13 15 16 17 rings 6 28 29 30 31 32 33 rings 34 1 1 0 0 0 0 0 1 2