3885599 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 16 8 8 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 2 2 3 3 4 4 5 5 6 7 7 7 8 8 9 9 9 10 11 11 12 13 13 14 14 15 16 17 18 18 19 19 20 20 21 14 16 5 7 6 8 15 16 6 10 11 8 22 23 24 25 10 12 13 26 12 27 28 17 29 15 18 19 17 30 20 31 21 32 21 33 34 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 2 2 1 1 1 1 1 1 2 1 1 13 9 29 17 16 30 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 30 31 32 33 34 2.8681 -4.3353 -5.8162 2.7441 -3.7307 -4.4489 -5.7317 -6.3675 -1.6635 -2.3366 -3.7755 -2.3821 -0.2104 4.3584 4.0895 2.0774 0.6049 5.671 5.1746 6.7266 6.4839 -5.8517 -6.1891 -6.2109 -7.4453 -1.8158 -4.327 -1.8724 0.2309 0.1722 5.8681 4.9965 7.7502 7.3175 -1.7153 -1.7419 0.6838 0.7914 -0.5242 0.6532 -1.6091 -0.6213 0.7187 -0.4943 1.8676 1.8985 0.7546 -0.8781 0.4578 -0.2671 -0.3079 -1.368 1.3322 -0.4817 0.8512 -1.2936 -2.5969 -0.9148 -0.5575 -1.4292 2.7897 2.8524 1.7274 -1.2761 -2.4074 2.3753 -0.8406 1.5258 -0.4127 0.2986 -0.1852 0.1819 0.1264 -0.097 0.5781 -0.3806 0.0247 0.1724 -0.2311 -0.1713 0.0801 -0.1877 0.1256 -0.0816 -0.1188 -0.2816 0.3523 -0.0528 0.2602 1.622 0.4649 -1.426 -0.2014 0.3586 -0.3931 -0.2854 0.2871 -0.3585 -0.5256 0.5975 -0.1206 0.435 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 003B4A1F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 64.3757 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.64 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18341039814283047456 10595046 47 18335422348724970736 10638233 991 15338833209707084264 10835480 77 18411693253903764645 10968037 39 18408322194624013343 11287383 113 18412263935082538112 11315181 36 18202003235871566385 11524674 6 16702302373513104095 11719270 70 18271802394308572254 12091667 2 16732985310600885669 12107183 9 17544473055404251912 12166972 35 18335706052895813732 12236239 1 18113337474954923088 12516196 113 18201999936503343624 12616971 3 16916777505183519700 12730499 353 18131353012527771286 13073987 5 18340767049067314136 13288520 33 18409730669188038373 13402501 40 18412545422496017626 13533116 47 13614253542678539036 13668630 136 14851609864432330362 1420 363 18413110562850929446 14251718 22 18408885131196712528 14251732 16 18410855486251497448 14251764 18 18059860571755907521 14341114 176 18413111662578873996 14461889 52 18410569626619742858 14933364 13 18412827984415906720 15183329 4 18334012761843609146 15196674 1 18411419488503437800 15537594 2 16917062248482266822 15716309 27 18060137643774136695 15927050 60 17480296108254427636 17844677 252 18412550894490334360 18222031 100 17167864162630313076 18681886 176 18409164437710973464 18927931 339 18335426768478446479 19489759 90 17894349969144607833 200 152 18060136522465847585 20645477 70 18129946668262373958 21054139 6 17749107815683421050 21236236 1 18341333310583237697 21267235 1 18410580586516185101 21315763 129 18335983095429124332 21623969 137 17847065471486833750 2297311 6 18412831265528412221 23035841 295 18334857212358752899 23402539 116 18187362138487253999 23536379 177 18410855443259574688 23559900 14 18337946896168532937 23569943 247 17534055264810934794 239999 70 18272093765005678902 29717793 49 13551186668016172362 3004659 81 18333450933076897424 329604 57 18201722847152596024 335352 9 18408600358782579149 34797466 226 17703798037463055500 3545911 37 18412544301741512468 4073 2 18114187458058442562 4214541 1 18410293575569606293 4325135 7 18410293627130040308 474229 33 18342176673949682798 5104073 3 18270678667322093200 542803 24 14045739326882276232 59755656 215 18408324363198025550 59755656 520 17385438847301933659 67856867 119 18115030825909895436 7495541 125 17989202676925516264 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 419.3 19 1.8 0.67 4.08 0.02 0 -2.66 0.35 -0.77 -0.01 -0.05 -0.04 0.94 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 921.835 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 227.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 3 5 4 2 6 7 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 30 1 -0.08 10 -0.15 11 -0.15 12 -0.15 13 -0.18 14 0.04 15 0.23 16 0.33 17 -0.11 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 -0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.36 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 4 -0.57 5 0.08 6 0.08 7 0.28 8 0.28 9 0.03 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 7 1 2 acceptor 1 3 acceptor 1 4 acceptor 5 1 4 14 15 16 rings 6 14 15 18 19 20 21 rings 6 2 3 5 6 7 8 rings 6 5 6 9 10 11 12 rings 21 0 0 0 1 0 1 0 1 1