10104064 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 8 8 7 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 2 2 3 3 3 4 4 4 4 5 5 6 6 7 7 8 9 9 10 11 12 12 12 13 13 13 14 14 8 14 10 14 6 28 29 5 6 15 16 7 9 12 17 8 13 10 11 18 11 19 20 21 22 23 24 25 26 27 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 6 3 4 12 17 3 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 2.5165 3.2316 -4.4316 -2.1544 -0.7205 -3.0579 0.1886 1.497 -0.3034 1.9053 1.0277 -3.0824 -0.2288 3.6123 -2.5402 -2.241 -2.7011 -1.0101 1.3537 -3.8124 -3.3544 -2.1129 -0.5014 0.5743 -1.0724 4.3946 4.0195 -4.4343 -4.7932 1.3628 -0.9371 0.525 0.1774 -0.1387 0.1692 0.8781 0.5154 -1.4805 -0.798 -1.8209 -1.1954 2.3071 0.4356 -0.5495 1.1411 0.9103 -2.2713 -2.854 -1.2038 -1.9967 -1.4364 2.6675 2.9552 2.4472 0.7053 0.5253 1.4265 -0.1495 -0.3229 -0.2388 -0.0759 0.8107 0.5333 -0.4437 0.2313 -0.0144 0.5815 0.0333 0.3287 -1.1325 0.1733 -0.4639 1.5407 1.3281 -1.1672 0.8212 0.3662 -1.9508 -0.4363 -1.5791 1.1706 -0.1933 -0.5086 0.2548 -1.4776 0.3999 0.5978 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 009A2D0000000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 27.6505 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.601 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11132069 177 18343858918271175018 11206711 2 18190754041701728564 11401426 45 18412538817010123344 11471102 20 18335139769450911645 12423570 1 12072296781447640195 13380535 76 18408325505864794850 14576447 43 18199738292920171207 14911166 2 18336555958082214126 14993402 34 18130790070304194807 15757776 16 18412537708681915543 15775835 57 18410011044194224575 16945 1 18335713710616131186 18186145 218 18186796984999475023 193761 8 17760087315638888312 200 152 18273211980471788382 20201158 50 18261395524576079371 20645477 70 18338233765502815487 21501502 16 18119813499779822760 21634736 98 17840853398409739999 221490 88 18121781892224665259 2334 1 18121227742548138978 23402539 116 18412820292224171982 23402655 69 18410853231472918453 23493267 7 17312828190419686520 23559900 14 18340492270477634060 25 1 18259982665325283099 2748010 2 18121796185838435434 353137 74 18262515892612621433 528886 8 18409446998623261627 63268167 104 18411983572185859161 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 271.39 5.98 1.84 0.85 2.42 0.27 0.04 0.11 1.64 -0.33 -0.08 0.37 -0.14 -0.41 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 576.447 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 153.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 7 6 3 5 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 17 1 -0.36 10 0.08 11 -0.15 13 0.14 14 0.56 18 0.15 19 0.15 2 -0.36 28 0.36 29 0.36 3 -0.99 4 0.14 5 -0.14 6 0.27 7 -0.14 8 0.08 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 5 1 2 8 10 14 rings 6 5 7 8 9 10 11 rings 14 1 0 1 0 0 0 0 1 1