644559 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 8 7 7 7 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 2 2 2 3 3 4 5 5 5 6 7 8 8 8 9 9 10 10 11 12 12 13 13 14 15 16 16 16 17 17 18 18 19 15 19 7 8 25 6 7 20 6 9 13 10 11 15 21 22 11 23 12 24 20 14 16 14 26 27 17 28 29 30 18 31 19 32 33 1 1 1 1 1 2 1 3 1 2 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 1 2 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 -4.1094 -1.4887 0.7029 -1.169 2.6189 2.0374 -0.0865 -2.073 1.7648 2.8864 0.3892 4.2755 4.0161 4.8414 -3.5732 5.1508 -4.5081 -5.7506 -5.4542 -0.4708 -1.7476 -1.7492 2.1838 2.4555 -2.0453 4.4694 5.9195 6.1384 4.7176 5.2804 -4.3405 -6.7385 -6.0541 -0.393 0.2172 -0.6723 3.7905 0.789 -0.4963 0.4258 -1.0837 1.8995 -1.5992 1.7214 -1.4536 0.9356 -0.1848 -1.0259 -2.6608 -1.4941 -1.1231 -0.4558 2.8636 -1.6428 -1.6502 2.9048 -2.5996 0.9789 1.9244 -0.0536 -2.4484 -3.4751 -3.0036 -2.0342 -1.3175 0.0105 -0.9746 0.0958 0.0361 0.121 0.0031 0.0053 0.0653 0.0977 0.0341 -0.0253 0.0657 -0.0574 -0.0292 -0.0593 0.0839 -0.0894 0.9436 0.3765 -0.7892 0.0963 0.9838 -0.7844 0.0331 -0.0258 0.4703 -0.0315 -0.0859 0.3343 0.5014 -1.1207 1.8642 0.7682 -1.5571 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0009D5CF00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 50.6653 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.628 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18339081489273460914 10688039 33 18260830397380545141 11796584 16 17531241785683870411 12236239 1 17704075131372520891 12516196 113 18412261765876276675 12553582 1 18341038692421103862 12760667 363 18340204098539295394 12788726 201 18335135358709442352 13004483 165 18412255121424641762 13134695 92 18270114742438027525 13140716 1 18125436415793926464 13540713 4 18199173002837223320 13540713 5 18191603964786416468 13544653 18 18408327682911755061 14866123 147 18122628241215230505 15042514 8 18195811760756179368 15081414 286 18337956808499507649 15196674 1 18410856533928228944 15352361 1 18410575089169133755 15885798 251 18411139138570944401 17492 89 18267584594679397414 1813 80 18201172000042156645 18222031 100 18343293777768673891 19784866 140 18260264118616277891 200 152 18273495680489595235 20645477 70 18408322207013510674 21033650 10 16515963644901005605 21236236 1 18341895130680750233 21250096 35 18412262860966271627 21267235 1 18411989040143820758 21279426 13 18262512598768104197 21478907 32 18338517426337947600 21641784 216 18115042843518657404 221357 26 18334848442668563333 221490 88 18046633575090187739 2215653 11 18334286587789708959 22182313 1 18266153145955549924 22950370 63 18411141354916513343 23175994 123 18335703866809467013 23402539 116 18272649035230046303 23559900 14 18261390087142136419 23622692 118 18337390423278514090 25147074 1 18338253569829132260 2871803 45 18333449820517129778 3004659 81 18040714758169486738 314194 84 18342457075316548519 3421961 26 18340768246888708928 34934 24 18268987764520377406 46194498 28 17459187555005950157 465052 167 18343589555155558470 5104073 3 18199461074804170802 5283173 99 18114454557558138789 7164475 11 18336270046441612828 8863177 126 17897459495740485771 9709674 26 18046066231738936387 9971528 1 18341887554273940225 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 390.78 12.31 3.01 0.73 8.5 2.55 0.02 -9.5 0.57 -1.23 -0.21 0.56 -0.1 0.36 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 860.371 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 210.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 23 7 20 12 24 19 3 9 22 15 11 21 17 5 13 18 16 10 4 14 6 8 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.28 10 -0.15 11 0.07 12 -0.14 13 -0.15 14 -0.15 15 -0.04 16 0.14 17 -0.15 18 -0.15 19 -0.01 2 -0.87 20 0.48 23 0.15 24 0.15 25 0.4 26 0.15 27 0.15 3 -0.62 31 0.15 32 0.15 33 0.15 4 -0.56 6 0.31 7 0.41 8 0.55 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 8 1 1 acceptor 1 2 cation 1 2 donor 1 3 acceptor 1 4 acceptor 5 1 15 17 18 19 rings 6 3 5 6 7 9 11 rings 6 5 6 10 12 13 14 rings 20 0 0 0 0 0 0 0 1 2