3233811 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 8 7 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 1 2 2 2 3 3 4 4 5 5 5 7 8 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 17 17 18 19 19 20 21 21 21 18 21 6 13 14 6 8 7 8 6 7 10 11 9 15 17 12 22 16 23 16 30 24 25 26 27 28 29 18 31 32 19 33 20 20 34 35 36 37 38 1 1 1 1 1 2 1 1 2 1 1 2 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 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 4.7076 -2.0964 -0.2493 -0.5615 -2.4704 -1.5865 -1.8929 0.1879 1.6125 -3.8639 -2.7457 -4.6926 -2.4376 -2.2653 2.4837 -4.1325 2.1356 3.8641 3.516 4.3802 6.107 -4.3307 -2.3325 -1.5303 -2.9615 -3.0926 -3.0466 -1.3322 -2.545 -5.7693 2.1073 -4.7722 1.4897 3.9172 5.4405 6.4034 6.4214 6.6278 -1.2512 -2.3816 -0.9245 1.4487 -0.0025 -1.0641 1.2737 0.3403 0.5358 -0.1735 2.3611 0.9306 -2.9231 -3.1974 -0.4642 2.1992 1.7269 -0.275 1.9163 0.9153 -0.9908 -1.1515 3.3645 -3.2295 -2.1834 -3.7967 -2.7872 -3.2434 -4.2262 0.8028 -1.398 3.0666 2.5229 2.8427 1.1281 -0.1421 -0.8681 -1.8718 0.651 -0.2369 -0.1971 0.081 0.0456 -0.1265 0.1473 -0.0877 -0.1576 0.1163 0.3202 0.2894 -1.5334 0.9452 0.2859 0.3914 -0.6703 0.2173 -0.7387 -0.295 0.5527 0.038 0.4027 -2.0643 -2.1488 -1.4491 1.5933 1.5174 0.6949 0.344 0.6987 0.5264 -1.0337 -1.1398 -0.3776 1.1785 -0.4894 0.9418 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0031581300000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 96.3287 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.619 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18410288146720401166 10616163 171 18339929323890927790 11036077 51 18335422370173862563 11405975 8 18409729590840069432 11578080 2 17273128235945097801 12107183 9 18192148192549782696 12236239 1 18260550009183358960 12403814 3 17967531277183471429 12553582 1 17764590210813176583 12616971 3 17530962493346649740 12633257 1 18335981991500657926 12788726 201 18267016335930062243 13004483 165 17770487940019506327 13140716 1 18410576235777643984 13167823 11 18334576862837521016 13583140 156 17313383392600252129 13862211 1 18341330089526499247 14420673 8 18265054626961143490 15042514 8 18338239362172080899 15131766 46 16445057428552896356 15196674 1 18408887351668723064 15250474 111 18337101363268863118 15442244 35 18408040719452357692 16752209 62 18199740500396243527 17349148 13 18272930501131870140 17492 89 18263085586087112970 1813 80 17096376042806883494 18186145 218 16805877498388694682 19141452 34 18409728431177696374 21065198 57 18413106191022862000 21267235 1 18335430040847685728 21478907 32 18124592248461988559 21524375 3 18340488864072520745 21781055 127 17629508331203664864 21859007 373 17824521003467244284 23402539 116 18272080579070925773 23503953 91 18410004434445414224 23558518 356 18042975452670421258 23559900 14 18272367581976449376 23569917 315 18341054013297981743 23598288 3 18341051933837159951 23622692 118 18270388524917145734 23728640 28 18413388748247110563 25147074 1 18261673770444284836 312423 11 18115313405114713230 335352 9 18409167671304363356 352729 6 18342188773246764181 4073 2 18260551165178395610 4214541 1 18409730655701983608 474 4 17459478929977781940 474229 33 18412548696099522865 5104073 3 18410292558036761440 5309563 4 17473834299323313787 532947 4 17983018842894825575 5364581 5 18056175090315975344 53777708 50 18190186861279522980 5486654 36 18113622309002670402 559249 180 18337949000470184802 58051976 100 18408609192580578716 5924683 9 18129932494116039958 633830 44 17167864192563422832 67856867 119 18337105800186377104 69090 78 18409730642869835721 7226269 152 17917147191479426992 9709674 26 18343028786960874150 9953998 17 18270661110250395138 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 411.36 10.68 3.08 0.88 11.2 1.73 0.15 -0.58 -1.61 -3.09 0.2 -0.1 0.41 -1.39 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 900.83 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 222.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 4 7 3 8 2 5 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.36 10 -0.15 11 -0.15 12 -0.15 13 0.37 14 0.37 15 -0.15 16 -0.15 17 -0.15 18 0.08 19 -0.15 2 -0.84 20 -0.15 21 0.28 22 0.15 23 0.15 3 -0.62 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 4 -0.62 6 0.41 7 0.31 8 0.62 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 3 2 3 6 cation 3 3 4 8 cation 6 3 4 5 6 7 8 rings 6 5 7 10 11 12 16 rings 6 9 15 17 18 19 20 rings 21 0 0 0 0 0 0 0 1 1