12009644 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 8 8 8 8 7 7 7 7 7 7 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 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 18 20 11 14 12 27 13 28 15 29 11 16 17 17 18 16 20 17 30 31 19 20 19 33 34 12 21 13 22 14 23 15 24 25 26 18 19 32 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 11 1 5 12 21 1 1 12 2 11 13 22 1 1 13 3 14 12 23 2 1 14 1 13 15 24 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 -1.6902 -2.7251 -1.7651 -3.2887 0.3209 2.4867 0.4855 0.8529 2.8103 4.6393 -1.1334 -1.8193 -2.5866 -2.8478 -3.0712 1.0012 1.259 2.3404 3.2605 1.4706 -1.3417 -1.1125 -3.5205 -3.6923 -2.2029 -3.9463 -3.3544 -1.5885 -2.5064 1.5279 -0.1185 1.1454 5.2882 4.9776 0.0739 -2.452 0.837 2.2656 -0.9854 -1.525 1.3967 -3.2439 2.0953 0.5627 -1.1222 -1.357 -0.0728 0.4426 1.9393 0.1743 -1.9772 -0.1818 0.8347 2.295 -1.923 -1.6028 -0.2119 -0.0931 2.5144 2.2536 -2.2574 0.4429 1.9748 -3.9945 -3.5276 3.3156 1.3179 -0.3774 -1.0168 0.7936 1.8817 -1.7294 -0.3422 -0.3268 0.1064 -0.7286 0.3582 0.1749 -0.4422 0.907 1.1607 -0.2494 -0.3662 -0.0921 -0.4747 -0.0872 0.1488 0.3244 -1.1586 1.706 1.7143 -0.7015 -0.0311 0.2099 0.0787 2.7529 -2.2287 -0.8372 -0.792 0.4962 0.3492 0.0197 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00B740AC00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 48.8017 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 76.261 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18408885131175639541 10967382 1 18268994193896359548 1100329 8 16753532687384502824 11640471 11 16915958274430904113 12077114 3 18187358822567110785 12403259 226 18124031488350453322 12553582 1 17693957201798589238 12654215 9 18338231545004294772 13140716 1 18341056216183161698 13294875 104 17463391846841490363 13464514 151 18265327309500943620 14223421 5 18338808917199731963 14614273 12 18339647844893315939 15219456 202 18336267855485584454 15309172 13 18341900748313090714 16945 1 18197509428057467570 18186145 218 18130518504281207524 18219364 16 18411425002993799041 19049666 15 18189622631335864739 200 152 17916582176021067775 20510252 161 17912927476394635842 21524375 3 18199189662414016694 2334 1 18341617065797107886 23493267 7 18113332003557121352 23526113 38 17903351511985520415 23559900 14 18265896857389567606 238 59 18121468333725969365 25 1 18338509716956248797 2748010 2 18341338846373926750 350125 39 18195816381971905456 63268167 104 18272088249391691433 633830 44 17560257889420494240 81228 2 17822588187111551147 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 358.23 6.01 2.92 1.11 2.07 0.85 -0.11 -2.49 -0.06 -0.21 0.46 -1.07 -0.22 1.32 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 781.884 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 190.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 9 7 19 17 5 3 15 11 18 13 4 2 16 8 14 6 10 12 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.56 10 -0.9 11 0.54 12 0.28 13 0.28 14 0.28 15 0.28 16 0.11 17 0.27 18 0.23 19 0.41 2 -0.68 20 0.47 27 0.4 28 0.4 29 0.4 3 -0.68 30 0.4 31 0.4 32 0.15 33 0.4 34 0.4 4 -0.68 5 0.05 6 -0.57 7 -0.57 8 -0.88 9 -0.62 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 15 1 1 acceptor 1 10 cation 1 10 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 8 donor 3 7 9 20 cation 4 5 6 8 17 cation 5 1 11 12 13 14 rings 5 5 6 16 17 18 rings 6 7 9 16 18 19 20 rings 20 4 4 0 0 0 0 0 1 6