6450551 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 16 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 5 5 5 6 6 7 7 7 8 9 10 10 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 22 23 24 24 25 25 26 26 26 27 27 28 11 14 21 4 8 32 9 21 26 39 23 27 8 9 12 10 15 11 29 13 13 30 31 16 17 18 33 19 21 20 34 23 35 22 36 22 37 38 24 25 40 28 41 42 43 44 28 45 46 1 1 2 1 1 1 2 1 1 1 1 2 2 1 1 1 1 2 1 1 2 1 1 1 2 2 1 2 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 15 9 33 18 35 23 2 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 -3.2724 -6.6235 0.526 1.8616 -5.1376 6.0507 1.0254 -0.0377 2.1618 -1.3638 -1.5988 0.7733 -0.5499 -4.0506 3.4897 -5.1278 -3.5546 4.6351 -5.7064 -4.1332 -5.688 -5.2089 5.9908 7.0699 8.3285 -5.5996 7.2904 8.4496 -2.161 1.5754 -0.7422 0.0551 3.5889 -2.7223 4.5773 -6.5454 -3.7472 -5.6596 -4.3989 6.9688 9.2136 -4.7527 -6.3647 -6.0214 7.3306 9.4206 0.426 -0.7942 -1.6296 -1.5157 -2.0264 0.7697 -0.1979 -0.8643 -0.6437 -0.7041 0.1744 0.6814 0.8563 1.0577 -0.2216 0.4064 2.2394 -0.6218 0.9347 2.7676 -0.8302 2.1153 -0.1526 -0.6684 -0.1945 -3.3315 1.2066 0.761 -1.2494 1.2207 1.5384 -2.2512 0.5066 2.7733 -1.352 0.4371 3.6878 2.5269 -1.9864 -1.4136 -0.5689 -4.0211 -3.6645 -3.2881 1.9513 1.1447 1.8356 1.1015 -1.1911 -1.2808 -0.1832 0.6552 0.3932 -0.206 -0.3154 0.2015 1.2642 1.4595 1.8839 0.3572 -0.0443 -0.2477 -0.1975 -0.6582 -1.4018 -1.3516 0.2859 -1.9537 -0.3196 -0.9994 -0.6465 0.2318 0.9709 0.3564 -0.2917 1.9539 2.7095 -1.8367 0.7587 0.255 -1.4628 -1.8815 -1.7805 -2.8521 -0.8793 -1.781 -1.1522 0.2095 -0.4736 1.2389 1.759 0.6478 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00626D7700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 72.1461 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.764 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 100830 39 18409165510867092190 10087517 78 17385723556467873269 10299344 5 14189574135372350180 11089746 13 16877947143867582380 11103572 155 11167675273892302884 11135926 11 17560803203895235935 11434127 23 18341609275069084711 11477941 20 18114455734780052989 11991303 11 18059568135580189870 12082328 90 17918279714157020825 13631057 29 18341049709693057243 13911987 19 17846771871954310581 13914758 101 17894630340715507288 14251764 18 15936412243470063124 14767858 380 16988556888693922036 14856354 85 18187930633613583655 15064986 266 18058173830756669513 15183329 4 15502377829266349488 15419008 47 18412541016018620408 15461852 350 18260555536890548318 15849732 13 18342458158191301676 17093844 174 8934997049512910477 17686467 74 18115873077638932993 19489759 90 17821452348207286961 21150785 3 16988839476156729340 21756936 100 16805609136416916769 21792961 116 18202282472410855438 23516275 137 12750702671531119716 23522609 53 13829575431072114386 23559900 14 17059762430034512816 2838139 119 17240770587612618901 445580 167 16702294672947848168 5207 217 18060421318021905754 54039377 194 15984811680278719877 58260988 114 15625650748499717231 6328613 192 15141259745003884964 6691757 9 16371018403203821704 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 554.28 23.44 2.27 1.57 39.62 0.4 -0.2 -1.77 3.39 -5.43 0.76 -1.13 -0.53 2.6 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1205.661 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 303.6 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 66 14 102 176 69 55 197 193 129 6 87 205 112 219 177 179 32 171 187 195 212 182 159 221 191 99 23 184 148 203 201 214 76 65 141 132 217 37 133 72 151 131 172 210 79 82 150 33 200 83 154 123 90 218 142 111 139 175 107 97 42 121 204 164 216 58 169 28 186 173 100 74 47 117 192 155 158 110 92 49 166 174 202 84 153 105 190 43 46 96 188 64 207 194 137 125 22 39 10 122 34 222 63 165 178 213 209 162 18 115 78 73 19 124 60 134 70 215 118 126 104 140 113 160 50 183 80 75 130 48 21 156 143 108 91 128 11 15 206 163 120 181 198 26 62 138 168 36 93 4 220 161 71 13 53 147 20 24 101 208 5 94 211 189 35 17 68 89 127 152 2 9 136 145 106 199 146 27 16 144 77 57 109 135 7 167 88 196 67 116 52 45 44 25 31 85 95 185 157 3 81 8 86 56 59 170 38 30 149 12 61 119 103 54 29 114 180 98 40 41 51 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 42 1 -0.2 10 -0.15 11 0.1 12 -0.15 13 -0.15 14 0.1 15 -0.1 16 0.09 17 -0.15 18 -0.18 19 -0.15 2 -0.57 20 -0.15 21 0.54 22 -0.15 23 0.34 24 -0.15 25 -0.15 26 0.3 27 0.16 28 -0.15 29 0.15 3 0.3 30 0.15 31 0.15 32 0.27 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.37 4 -0.71 40 0.15 41 0.15 45 0.15 46 0.15 5 -0.73 6 -0.62 8 -0.15 9 0.24 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 2 acceptor 1 3 donor 1 4 acceptor 1 5 donor 1 6 acceptor 5 3 4 7 8 9 rings 6 14 16 17 19 20 22 rings 6 6 23 24 25 27 28 rings 6 7 8 10 11 12 13 rings 28 0 0 0 1 1 0 0 1 8