53223333 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 9 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 6 6 6 7 8 9 9 10 11 11 12 12 13 14 14 15 15 16 18 18 18 8 10 18 17 28 17 7 16 7 8 9 11 10 12 19 13 14 20 13 21 22 15 23 16 17 24 25 26 27 1 1 1 1 1 2 2 1 1 2 1 1 1 2 1 2 2 1 1 1 1 1 1 2 1 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 1.3607 4.0771 -4.913 -5.3752 -0.9319 1.0155 -0.4194 1.8644 1.5491 3.247 -1.1786 2.9315 3.7806 -2.5522 -3.1166 -2.2707 -4.5478 5.4795 0.9052 -0.7342 3.3462 4.8435 -3.1662 -2.6263 5.9882 5.7702 5.8125 -5.8811 1.7101 1.3937 1.2469 -0.3157 0.5586 -0.5517 -0.3844 0.5177 -1.7873 0.3514 -1.1514 -1.9535 -0.8841 -0.937 0.0245 0.7389 0.2715 1.1518 -2.6324 -1.8974 -2.9156 -1.0831 -1.527 1.5067 2.0871 0.8999 0.3994 1.4049 0.5258 0.3694 -0.8384 0.7464 -0.8526 -0.1132 -0.0305 0.1723 -0.4796 0.0912 0.8383 -0.5606 -0.2752 0.8653 0.0343 -0.7986 0.0396 0.2662 -0.7118 1.4893 -0.8474 -0.3583 1.5403 -1.4784 0.5217 -0.7593 0.9893 -0.8259 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 032C1FA500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 62.5225 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.58 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18335980891704323340 11132069 177 17967818249496391407 11471102 20 18343584032027503830 12236239 1 16774079561646312366 12403259 415 18187647947239018757 12730499 353 18411708681341746290 13214271 11 18334856168729354575 13544592 145 18261963950708235710 13675066 3 18186527600830436539 13760787 19 17418371415513688815 14386348 63 18333455334854094194 14993402 34 16200433584784736768 15196674 1 18338798918610662865 15219456 202 18408605859438199254 15375358 24 18334013895308721506 17834072 33 18060415833090355447 18186145 218 18188490164693006437 18785283 64 18045228377518105277 19784866 170 18261112997627650324 200 152 17918272043693453267 20279233 1 18333737918001068986 20510252 161 18261671472362799365 20645476 183 16702014314250833813 20645477 56 18261109699008409885 20645477 70 18201442432895689830 21267235 1 18271536294971526150 22289505 5 18342170012465982188 22854114 59 18411138047506683364 23048698 100 17632300055487229170 23402539 116 18040708199442916703 23402655 69 18201997707620759461 23557571 272 17603869949326536726 23559900 14 17895484617990107502 2916195 48 18260826012224015497 296302 2 18412263947455912423 33824 294 18411139113075869362 34934 24 18341326769047313434 3545911 37 18413111683805693275 4047638 21 18334577936648001154 4072396 5 18341037559277452370 42630746 31 18202001019557697758 449060 50 18410858776117233973 495365 180 18272359858997542770 5104073 3 18188213091941730427 542803 24 16773800290145982747 69090 78 18410572886157307799 77492 1 16774079544450807326 77779 3 18341896260256850231 8272917 22 17988651748248089246 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 340.57 10.59 1.64 0.86 3.42 0.25 -0.01 -3.3 0.54 -1.44 -0.07 0.39 0.04 1.18 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 742.713 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 186.3 Conformer RMSD 7 2011.04.04 0.6 Diverse Conformer ID List 6 2011.04.04 1 9 5 8 4 11 6 7 10 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 -0.19 10 0.08 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.09 16 0.16 17 0.63 18 0.28 19 0.15 2 -0.36 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 28 0.5 3 -0.65 4 -0.57 5 -0.62 7 0.31 8 0.19 9 -0.15 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 7 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 3 4 17 anion 6 5 7 11 14 15 16 rings 6 6 8 9 10 12 13 rings 18 0 0 0 0 0 0 0 1 1