12932 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 16 16 16 15 8 8 8 8 7 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 2 2 3 4 4 5 6 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 21 21 22 22 23 7 8 9 14 4 11 4 5 6 12 13 10 30 11 24 25 26 27 15 16 28 17 18 29 19 20 31 32 33 34 35 36 37 38 39 40 41 42 21 43 22 44 23 45 23 46 47 2 2 1 1 1 1 2 1 1 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 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 -2.7968 1.4883 4.9098 3.5327 3.7663 3.6845 -2.5698 -3.184 -1.4418 -0.9388 0.5617 4.1494 3.9818 -4.0432 2.9332 4.7674 4.6074 2.7076 -4.8276 -4.2424 -5.8106 -5.2256 -6.0097 -1.165 -1.4474 0.7927 0.9034 4.9192 4.7192 -1.2553 2.0963 3.1676 2.5953 4.0548 5.089 5.6344 3.9256 4.8642 5.5167 1.8921 2.8646 2.3759 -4.685 -3.6419 -6.42 -5.3802 -6.7747 0.9557 0.0056 0.2061 0.003 -1.3382 1.1108 0.162 2.3488 0.8429 -0.4859 -0.4411 -2.5589 2.4621 0.151 -3.193 -3.4717 3.1289 3.1667 0.8908 -1.2239 0.2558 -1.8587 -1.1189 -1.2415 -0.7722 0.2934 -1.4171 -2.3938 2.5307 1.6135 -3.2706 -4.1974 -2.6066 -3.6784 -4.4223 -2.9881 3.0955 4.173 2.597 2.9901 4.2464 2.8036 1.9609 -1.8199 0.8313 -2.9293 -1.6134 -1.16 -0.9581 -1.7517 -0.3689 0.5369 0.8244 -2.3527 -1.2734 -0.1406 0.2743 0.5242 -0.0747 0.5145 -0.1988 -0.7324 0.9733 1.7302 0.0745 0.6863 -0.3252 1.4452 0.4336 1.3189 -0.4855 1.2012 1.303 0.8792 -0.8317 -0.2881 0.5133 -0.0313 -1.1001 -1.5903 1.7794 0.5373 1.4364 2.5872 1.527 2.0307 0.7841 -0.0166 -0.9017 0.8063 -1.0064 2.1358 0.3361 1.9102 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000328400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 24.3017 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.464 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12403259 226 18261387789603970436 12403259 415 18335137596229563405 12596602 18 17631463405012347259 12616971 3 17703783717435058878 12730499 353 18338242656306177082 13533116 47 18335708225589771770 13583140 156 18339068298737701799 13955234 65 18412539921286464186 146900 427 18201161035148820746 14950920 106 18343866593694237683 17844677 252 18342182141791002457 18785283 64 18412263939166801206 19377110 9 17917135212783690395 23559900 14 18265883675242892426 239999 70 17988654012344460430 5104073 3 18411986845283261547 7495541 125 18336829702017740374 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 460.27 15.72 3.74 1.59 12.44 0.49 -0.38 2.57 4.39 -7.38 1.16 -0.05 -0.46 1.5 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 854.434 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 291.7 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 90 179 98 135 164 3 73 72 87 10 155 34 126 38 108 163 71 124 121 28 183 30 37 16 170 112 123 24 139 12 75 76 85 149 177 83 150 48 80 97 63 57 176 65 156 64 142 79 82 94 7 151 103 145 92 15 130 33 102 52 67 144 140 8 60 152 161 169 32 134 2 131 100 175 136 35 138 95 62 133 181 105 147 50 54 74 116 167 5 21 53 111 22 114 153 96 86 11 41 66 59 120 43 29 125 146 159 182 49 19 171 117 40 58 172 6 173 31 118 99 14 44 9 129 119 84 78 113 107 162 101 180 26 137 17 104 42 141 46 25 143 168 18 56 69 166 81 4 89 165 127 23 47 27 88 160 20 51 106 39 61 91 178 36 174 128 110 132 184 77 154 70 68 13 45 122 157 158 55 148 93 115 109 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 25 1 1.45 10 0.36 11 0.23 12 0.28 13 0.28 14 -0.01 19 -0.15 2 -0.48 20 -0.15 21 -0.15 22 -0.15 23 -0.15 3 -0.68 30 0.42 4 1.47 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.55 6 -0.55 7 -0.65 8 -0.65 9 -0.91 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 10 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 6 1 7 acceptor 1 8 acceptor 1 9 donor 3 12 15 16 hydrophobe 3 13 17 18 hydrophobe 6 14 19 20 21 22 23 rings 23 0 0 0 0 0 0 0 1 1