43731550 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 8 8 7 7 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 2 2 3 3 3 4 4 5 5 6 6 7 8 8 8 9 9 10 10 11 11 12 13 13 14 14 14 15 15 16 16 17 17 18 19 20 20 18 36 21 37 5 8 24 7 19 6 10 7 13 9 11 22 23 12 14 12 25 15 16 26 17 27 28 29 30 18 31 20 32 19 33 21 34 21 35 1 1 1 1 1 1 1 1 2 2 1 1 1 2 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 2 1 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 28 29 30 31 32 33 34 35 36 37 4.8886 6.2788 0.0922 -4.5511 -1.2993 -2.2417 -3.6219 1.0692 -4.0116 -1.7169 2.4544 -3.0748 -1.8489 -5.4631 3.0419 3.1516 -2.804 4.3266 -4.1303 4.4364 5.0239 1.0095 0.9143 0.4099 -1.0297 -3.3918 -0.8109 -5.981 -5.9308 -5.6143 2.4964 2.7057 -2.5188 -4.921 4.9681 4.2615 6.6045 -1.083 -0.7655 0.3283 -1.1463 0.5798 -0.458 -0.1759 1.3645 1.15 1.8969 0.7978 2.1819 -1.7924 1.5077 0.1128 0.9564 -2.7944 -0.4139 -2.4214 0.43 -0.2552 1.8787 2.1221 -0.6226 2.7325 3.2131 -2.1012 1.2148 1.0058 2.5847 -0.0103 1.4855 -3.8316 -3.1613 0.5603 -1.0942 -0.5596 1.8848 -0.501 -0.0409 -0.0875 0.0292 -0.0688 0.0028 0.0543 0.1717 0.1979 -0.0899 0.2692 -0.2389 0.2549 0.9737 -1.2876 -0.3323 0.8395 -0.2512 -1.4216 -0.3581 1.0224 -0.7245 -0.1696 0.2811 0.4015 -0.3039 -0.6646 1.1085 0.386 1.9063 -2.1256 -0.4639 -0.3178 -2.3603 2.6282 -1.394 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 029B4A5E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 73.5252 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.632 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10369192 42 17483094326866902008 10616163 171 18411421730097116975 11315181 36 17489873734673072168 11405975 8 18272370901195060585 11545043 162 17917712417844311266 11796584 16 18342742897248321966 12107183 9 17829885434962483672 12236239 1 18114185237618106076 12616971 3 17530961376164568528 12633257 1 18343311361639246297 13167823 11 18333452066663381444 13675066 3 17632855347772307588 13726171 33 17911272655434579892 13862211 1 18269835479923368695 14386348 63 17489874838664036716 14420673 8 18267868281274199610 14866123 147 18340774844929510699 15042514 8 18339083791592073131 15196674 1 18339924912832686724 15250474 111 18261101989679978570 15537594 2 18040155089343830426 16752209 62 18410850001372805083 16988056 13 15162336961491068012 17492 89 18194403526726082183 17804303 29 18343021124955502105 17844677 252 18271531982618743232 17857418 61 18333443253406398762 18681886 176 18412266168961534196 19489759 90 17846779577136474665 20281475 54 18260541234475301000 20511986 3 18114732807219936772 21033648 29 16630234832166985152 21065201 7 18201441337826312780 21267235 1 18337397140554896947 21315763 178 18040428885288215898 22646028 1 18260264161782059500 23175994 123 16917351441689509049 23402539 116 18343860013952371165 23557571 272 18059866055521939148 23559900 14 18272929453381649392 3004659 81 18334296470398316836 312423 11 18189626101400746020 335352 9 18412263939683850573 338550 245 18335424534832091766 351380 3 18040715857707183146 4214541 1 18411983567690672005 44062 13 18342459265807703543 5104073 3 18343022241552041313 5385378 56 18055647122838971963 559249 180 18409446964411417447 573450 72 18408881841067115008 59755656 215 18271811155260556535 602551 16 18343016709897693090 633830 44 16153705397198282368 67856867 119 18263082283447361332 7226269 152 17917715652282207361 9709674 26 18123751112874820985 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 410.47 13.5 2.38 1.03 10.86 0.97 -0.1 2.08 -0.12 -3.93 0.07 1.7 0.07 -1.14 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 903.805 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 221.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 8 14 13 25 5 15 26 4 7 9 18 6 24 17 23 20 10 3 19 11 2 21 12 16 22 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.53 10 -0.15 11 -0.14 12 -0.15 13 -0.15 14 0.14 15 -0.15 16 -0.15 17 -0.15 18 0.08 19 0.16 2 -0.53 20 -0.15 21 0.08 24 0.4 25 0.15 26 0.15 27 0.15 3 -0.87 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.45 37 0.45 4 -0.62 5 0.1 7 0.31 8 0.51 9 -0.14 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 donor 1 2 donor 1 3 cation 1 3 donor 1 4 acceptor 6 11 15 16 18 20 21 rings 6 4 6 7 13 17 19 rings 6 5 6 7 9 10 12 rings 21 0 0 0 0 0 0 0 1 30