5273755 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 8 8 8 8 8 8 8 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 2 2 3 3 4 4 5 5 6 7 7 8 8 8 9 10 10 11 11 12 13 14 15 15 16 18 18 19 19 20 21 22 23 23 23 24 24 24 25 25 25 9 10 16 23 12 31 20 24 17 32 13 21 25 9 12 13 15 11 14 18 19 16 14 26 17 27 17 20 28 22 29 21 22 30 33 34 35 36 37 38 39 40 41 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 2 1 2 1 1 2 1 1 1 1 2 1 2 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 -0.2102 -5.7333 -4.4307 4.5042 -4.3032 -2.1257 6.0879 -2.2991 -1.5811 0.4895 1.9569 -3.6955 -1.5605 -0.0872 -2.2576 -4.3696 -3.6524 2.552 2.7562 3.9382 4.7333 4.1424 -6.3594 4.6792 6.8258 0.462 -1.7008 1.9506 2.3334 4.7558 -3.8532 -5.2608 -6.131 -7.4412 -6.0401 3.7118 5.3337 5.1468 6.6754 6.5302 7.8876 0.4988 0.535 -1.8492 1.9419 2.8823 -3.0695 -0.0995 -0.7279 0.4573 -0.6907 -0.5326 -0.7104 -1.9927 -1.8945 1.6702 0.5043 1.6921 0.6417 -1.5567 0.7907 -0.2339 -1.4076 0.6974 2.998 -0.5444 -2.8212 2.5965 1.449 -2.4769 -2.2073 -2.6223 2.7119 -0.1516 0.7372 1.6302 3.3218 2.6802 3.8421 -1.6169 0.0134 -0.3643 -0.2112 -0.1282 0.1308 0.7562 -0.4248 0.2325 -0.2652 -0.0342 -0.1842 -0.0755 -0.1243 -0.0145 0.1008 0.0681 -0.3161 -0.1461 -0.2967 0.3434 -0.6377 0.2981 -0.2152 -0.6829 1.1419 -0.1864 0.8714 0.1863 -0.4332 0.7556 -1.0321 -1.0891 0.2203 -0.4357 1.794 0.9877 1.6173 -0.5831 -1.0042 0.3278 1.0303 1.7655 0.6823 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0050789B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 107.8978 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.781 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18259990383080853432 10319926 262 18338220649020574418 10411042 1 17904765827932876139 11405975 8 18335698373614899898 11595378 159 17313653876339076716 12107183 9 17901656082383279922 12236239 1 17385443232885035278 12390115 104 18198354965917204009 12403259 415 18335983078080261877 12596602 18 16370735849821040685 12838862 33 18335968784956536885 13402501 40 18413105052513688984 14341114 176 18409733979795895000 14790565 3 18268999691856009945 15042514 8 18262524831278678835 15196674 1 18411418453052368118 15961568 22 18041279997525652708 17844677 252 18409736187677909112 20645477 56 18407760326469724135 21033648 29 18339068316224220721 21065198 57 18410574007259654190 21236236 1 18341894134528042343 21279426 13 18196655081831990534 21315763 129 18411134762394733220 21315764 268 18333725814809784764 21421861 104 17605825929521901602 21859007 373 17679283205555517068 22224240 67 18409456869660816515 23227448 37 18339921622840109685 23402539 116 18411976979458838055 23559900 14 18343301423501654758 245318 6 16666002194796706980 2838139 119 18411973650648044117 3004659 81 18410011044684984256 335352 9 18411981360842178326 34797466 226 17989214745461890788 350125 39 18410294722737090708 3545911 37 18412546492158885764 4073 2 18114465673550581938 4214541 1 18410573985483780052 495365 180 17632284688695669890 5104073 3 18336825411492936650 5283173 99 18411417297832987048 59755656 215 18340489972311506358 59755656 520 17240201040610751018 9709674 26 18341899588682996798 9995097 60 18343301470614140250 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 473.4 15.3 2.72 0.77 5.18 0.59 0.08 4.8 2.46 -0.38 -0.14 0.09 0.04 0.56 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1039.739 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 256.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 6 8 5 2 7 3 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.16 10 0.05 11 0.03 12 0.08 13 0.47 14 -0.14 15 -0.15 16 0.08 17 0.08 18 -0.15 19 -0.15 2 -0.36 20 0.08 21 0.08 22 -0.15 23 0.28 24 0.28 25 0.28 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.53 30 0.15 31 0.45 32 0.45 4 -0.36 5 -0.53 6 -0.57 7 -0.36 8 0.09 9 0.08 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 6 1 8 9 10 13 14 rings 6 11 18 19 20 21 22 rings 6 8 9 12 15 16 17 rings 25 0 0 0 0 0 0 0 1 12