17103589 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 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 16 16 8 8 8 8 8 8 7 7 6 6 6 6 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 1 1 1 1 1 1 1 1 1 2 3 3 4 4 5 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 14 15 15 15 17 17 17 18 19 19 23 23 24 24 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 13 14 21 16 27 18 29 20 30 16 20 22 13 21 34 21 22 37 12 14 15 13 16 20 31 32 33 18 22 23 19 24 26 25 35 25 36 38 39 40 41 28 42 43 44 45 46 47 48 49 50 51 52 1 1 2 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 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 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 2.7693 0.2144 1.0886 -3.8016 5.2675 2.8047 6.61 -1.8482 0.5138 -1.6539 4.1091 2.7405 1.9046 4.267 5.2331 2.2485 -3.8338 -4.504 -5.8952 5.465 -0.2666 -2.382 -4.5547 -6.616 -5.9458 -6.631 0.5446 -0.7178 -3.5582 6.428 4.9858 5.5225 6.1094 0.0353 -4.0448 -7.7002 -2.2181 -6.507 -6.731 -6.1158 -7.6368 0.3123 1.2784 -1.4574 -0.5052 -1.1566 -4.4964 -2.9293 -3.0287 6.9453 7.0946 6.1012 1.4636 1.9753 -2.6832 2.1678 2.7993 -3.2608 0.9883 -0.9954 0.0696 0.6648 -0.677 -1.07 -0.004 0.6747 -1.6139 -2.4128 -0.1299 1.0582 1.1133 1.4515 0.8689 -0.2114 -1.2627 -0.0197 -1.2077 2.3754 -4.0007 -4.1026 2.3438 3.6374 -2.6459 -1.5875 -1.3687 -0.7336 -2.1944 0.007 1.2497 -2.0898 2.5016 3.2467 2.3677 -4.1891 -4.7353 -3.3663 -3.8898 -5.1012 2.3856 1.5357 3.2907 3.6134 3.3162 4.6612 -0.1826 -2.1327 -0.2678 0.6046 -0.1972 1.1384 0.2201 0.8264 -0.1376 -0.8162 0.2899 0.2409 -0.0086 0.0758 0.5419 0.4254 -0.0569 0.2348 0.1491 0.0459 -0.9635 0.0256 -0.4346 -0.2284 -0.5202 0.4578 -0.1295 -0.9588 1.9979 -0.2401 0.279 1.5973 -0.0658 0.2613 -0.6663 -0.2977 -1.4289 -0.8141 1.5402 0.0399 0.0231 0.9244 -0.4785 -0.6298 -2.0116 -0.8816 2.5594 2.3842 2.1346 0.7234 -1.0459 -0.4396 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0104FAE500000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 103.3403 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.714 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18335700603062272132 10411042 1 17832703475292659090 10595046 47 18412542111571779819 10906281 52 17749969824225175028 11578080 2 17414698059515070722 12107183 9 17620759380053208305 12236239 1 18412544297594283669 12596602 18 18343302565561885937 12788726 201 17560806498103263289 1361 2 18334857233791482242 14394314 77 18410862032336499625 14790565 3 18410858772139161068 14840074 17 18113899376973456030 15400415 2 18411980248197604995 16992610 120 18189068646024345652 16993438 75 18189904304045680531 1813 80 17095815304492399589 18365409 1 18195246852461604887 20511986 3 18410845547892470245 21033648 144 18186795890183936231 21065198 48 18342175527520234969 21197605 99 18335707182361624891 22224240 67 18335696191687318576 23559900 14 18339916121699608185 239999 70 18272092630733613598 335352 9 18409168836400757524 3411729 13 18412265012950751886 34797466 226 17918284163769610949 3633792 109 18261946376572109221 4073 2 18187931711428341947 5104073 3 18187366523406225291 5758199 1 18409729608078337372 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 579.91 17.07 4.38 1.13 4.72 3.05 -0.13 -11.97 2.14 -3.62 -0.13 0.51 -0.48 -2.11 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1196.777 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 335.9 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 2 36 52 57 40 51 58 37 53 42 44 47 39 33 62 24 66 60 54 32 30 38 13 23 28 64 25 35 19 61 48 8 14 11 56 49 45 12 26 9 29 17 27 46 43 65 63 34 20 10 59 22 50 15 16 55 6 31 41 7 18 21 3 4 1 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.08 10 -0.49 11 -0.18 12 -0.09 13 0.1 14 -0.05 15 0.18 16 0.81 17 0.09 18 0.08 19 -0.14 2 -0.38 20 0.81 21 0.5 22 0.54 23 -0.15 24 -0.15 25 -0.15 26 0.14 27 0.28 29 0.28 3 -0.43 30 0.28 34 0.37 35 0.15 36 0.15 37 0.37 38 0.15 4 -0.36 5 -0.43 6 -0.57 7 -0.57 8 -0.57 9 -0.49 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 10 donor 1 2 acceptor 1 4 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 donor 5 1 11 12 13 14 rings 6 17 18 19 23 24 25 rings 30 0 0 0 0 0 0 0 1 14