59119032 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 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 25 2 26 2 27 2 1 2 2 3 3 4 4 5 5 5 6 6 6 8 8 9 9 10 10 11 11 12 13 13 15 15 16 16 7 12 25 14 26 17 27 7 8 9 7 10 11 12 18 13 19 15 20 16 21 14 14 22 17 23 17 24 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 2 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 -0.2766 2.6773 4.8325 -5.0244 1.0948 -1.4869 -0.2482 1.2674 2.1764 -2.3921 -1.7704 2.5213 3.4304 3.6028 -3.5809 -2.959 -3.8644 0.4357 2.0607 -2.1818 -1.0773 4.2642 -4.2777 -3.1748 1.8237 5.4565 -5.5298 -2.6559 2.4336 0.9979 1.4726 -0.7845 -0.6766 -1.4305 0.5386 -1.5051 -0.6651 0.0344 1.1411 -0.9025 0.4206 0.057 0.7565 0.7678 1.1072 -2.535 -1.2137 0.0312 -1.4749 0.0582 1.3075 2.7723 0.3505 1.3693 -0.3393 -0.7517 0.2581 0.2708 -0.0441 -0.0421 -0.1509 -0.4509 0.4625 -1.1033 1.1241 -0.3508 0.5627 0.156 -0.9983 1.2292 0.168 -0.8592 0.7895 -2.0179 1.9615 0.9603 -1.8322 2.1405 -1.0722 0.6289 -0.5538 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 038615B800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 52.8159 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.451 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11046707 91 11097848592687535583 11471102 20 18333726906047599006 11640471 11 18272658943287120537 12236239 1 18131066013732273695 12507557 5 18333449867344967289 12633257 1 16370732551513010777 13583140 156 17458057196844004067 14123260 362 18131358522184620745 14252887 29 11963392912396381800 14897335 6 18412823616270701334 15309172 13 18334294266537060751 15342168 16 18334584567993298973 15653759 3 16370727019494542925 15775835 57 18344145882263601529 16945 1 18333731317037203118 1813 80 17766849320967505750 18186145 218 18411418388617523822 19049666 15 16589977231564960463 19107657 47 18113613469627288649 20300324 65 17346595309374003941 20645476 183 18059568109815406927 20871999 31 16558455470816851069 21524375 3 18341895207710515247 22094290 62 18335700572337422860 22854114 111 18335140877547186259 231179 274 18186235117551768574 23184049 59 18260830379962876662 23402539 116 17918267666794718212 23402655 69 18130785646435184220 23557571 272 15697991985728995343 23559900 14 17489866038640277890 3472631 163 17632859715902293145 351380 180 18113334185427050045 4340502 62 18187940426570937979 4409770 3 15316342261116785479 474 4 18410576162995366899 4921388 177 15554446344765849269 5104073 3 18261384603054469154 5262128 65 15482395360197416832 633830 44 18272091552369469319 74978 22 18338800138550082638 7832392 63 18338232777849825622 83771 10 9079114462176344123 9971528 1 18343017753854242798 9981440 41 17695046092251278744 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 326.37 8.55 1.92 1 1.24 0.21 0.06 -4.29 0.6 -0.89 -0.25 0.63 -0.07 -0.87 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 713.412 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 177.3 Conformer RMSD 7 2012.02.08 0.6 Diverse Conformer ID List 6 2012.02.08 1 4 6 2 3 5 7 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.57 10 -0.15 11 -0.15 12 0.08 13 -0.15 14 0.08 15 -0.15 16 -0.15 17 0.08 18 0.15 19 0.15 2 -0.53 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.45 26 0.45 27 0.45 3 -0.53 4 -0.53 5 0.09 6 0.09 7 0.4 8 -0.15 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 2 donor 1 3 donor 1 4 donor 6 5 8 9 12 13 14 rings 6 6 10 11 15 16 17 rings 17 0 0 0 0 0 0 3 1 53