6537419 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 8 8 8 8 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 2 3 3 4 5 5 5 6 6 7 7 7 8 8 11 11 12 12 13 13 13 14 15 15 16 17 18 18 19 20 20 21 22 22 22 9 10 19 22 17 6 9 10 14 25 8 9 11 10 12 15 23 16 24 14 17 18 26 16 27 28 19 20 29 21 21 30 31 32 33 34 2 2 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 13 17 18 14 6 26 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 1.6298 1.7396 -5.1671 -2.414 1.2923 -0.0617 3.4022 3.4351 2.002 2.0567 4.5528 4.6204 -2.1875 -0.8534 5.765 5.7985 -2.9542 -2.9161 -4.4442 -4.2548 -5.0189 -6.0225 4.5285 4.6474 -0.4684 -0.277 6.6976 6.7564 -2.3636 -4.7981 -6.0978 -6.4056 -5.4881 -6.8855 2.0744 -1.8814 0.6302 0.7151 0.1016 0.1204 0.6653 -0.5212 1.0758 -0.8931 1.2702 -1.1589 -0.5321 -0.4759 0.6398 -0.5619 0.1276 -1.2031 0.0313 -1.2397 -0.615 1.6308 2.1932 -2.0822 0.5971 -0.9468 1.0804 -1.029 -1.6812 -1.7439 -0.7103 2.2148 2.3197 1.1948 1.0375 -1.3901 -1.3663 -1.3744 -0.2023 -0.2943 0.3062 -0.4222 0.4521 -0.757 0.7674 -0.724 0.6657 0.6377 0.4719 -0.266 -0.4433 1.7223 -0.3579 1.7182 0.6662 -0.8474 1.3344 -1.2906 -1.0893 1.4307 0.815 -0.4803 2.5251 2.51 0.738 -1.6901 -0.1827 -0.3334 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0063C0CB00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 66.7141 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.697 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10912923 1 16056885723313403554 11545043 162 17968100866992399529 11796584 16 17821450140937430386 12107183 9 15262880947688925402 12166972 35 16773790428838067105 12236239 1 16271929311427842342 12403259 415 18334580173845849697 12596602 18 15841546392377345722 12616971 3 16773808029888060129 13402501 40 18408600349185199197 14386348 63 18335143098045408242 14573314 32 18113337496577628034 15788980 27 18408604785749077342 17138139 8 16198428084767301271 17844677 252 17676778663885217061 19489759 90 17749107811984175603 200 152 17561363976479137513 20511986 3 16415469420283051777 20645477 70 18130787815873924846 20681677 155 16588025718663507329 21033648 29 18337379530503298384 21033650 10 16444483260682590342 21054139 6 15841544184822094063 21065201 7 17749106737936273451 21641784 216 18268733678820067940 23402539 116 17385439938360217815 23557571 272 17967540051310682975 23559900 14 18040715861500918940 26918003 58 18342746233831204290 29717793 49 16415202252159155676 34797466 226 17604445075749787718 4072396 5 18341880871716212906 5104073 3 18200316503287508362 5283173 99 18335699378157855101 5385378 56 17459467750372459403 542803 24 15285358422550227627 59755656 215 17894629210569954978 602551 16 17458348588588984370 67856867 119 15410602744113983776 7495541 125 17967537921439660972 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 419.31 14.88 1.54 1.35 1.57 0.13 -0.02 1.94 0.46 1.05 -0.19 0.28 -0.19 2.64 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 926.415 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 224.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 17 20 12 21 5 14 7 16 19 9 6 8 15 3 2 4 18 10 11 13 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.57 10 0.54 11 -0.15 12 -0.15 13 0.01 14 -0.05 15 -0.15 16 -0.15 17 0.54 18 -0.15 19 0.09 2 -0.57 20 -0.15 21 -0.15 22 0.28 23 0.15 24 0.15 25 0.4 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.36 30 0.15 31 0.15 4 -0.57 5 -0.1 6 -0.52 7 0.09 8 0.09 9 0.54 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 5 5 7 8 9 10 rings 6 13 17 18 19 20 21 rings 6 7 8 11 12 15 16 rings 22 0 0 0 1 1 0 0 1 3