6918542 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 42 43 44 45 46 47 16 8 8 8 7 7 6 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 1 1 1 1 1 1 1 1 4 4 5 5 6 6 6 7 7 7 8 8 9 10 10 10 11 12 12 13 13 14 14 15 15 16 17 18 18 18 19 19 19 20 20 21 21 22 22 23 23 24 25 25 25 2 3 5 15 16 25 9 11 12 18 19 8 10 11 9 13 14 12 26 27 28 29 30 16 31 17 32 20 21 17 33 34 35 36 37 38 39 22 40 23 41 24 42 24 43 44 45 46 47 2 2 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 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 42 43 44 45 46 47 2.3802 2.569 2.7771 -2.7998 0.7538 -3.8689 -1.3223 -1.2899 0.0239 -2.5018 -0.0511 -2.682 -2.2552 0.4222 3.2468 -1.8713 -0.5527 -4.0375 -5.0601 3.6352 3.5119 4.316 4.1928 4.5948 -4.1314 -2.4177 -3.3719 0.3345 -1.7925 -2.7274 -3.264 1.4382 -0.2694 -3.1567 -4.1955 -4.891 -5.9662 -5.1487 -5.0904 3.425 3.2005 4.6278 4.4084 5.1242 -4.7348 -4.5685 -4.1837 -0.187 0.7853 -1.5858 -3.6968 -0.1423 3.2088 0.6205 -0.7098 -1.1653 1.5067 0.9412 2.3641 -1.573 -2.4459 0.3927 -2.8567 -3.2845 3.9765 2.3998 -0.5198 1.7426 -0.064 2.1982 1.2948 -3.2002 2.1648 0.867 1.8553 2.9956 1.7075 -1.1891 -2.8094 -4.2833 4.6006 3.3303 4.6586 3.0081 1.5473 2.044 -1.5803 2.4605 -0.767 3.2565 1.6498 -3.9977 -2.9809 -2.3434 -1.4894 -2.5657 -1.6672 1.0585 -1.1309 0.1763 -0.9431 -0.4392 -0.5687 -1.0107 -1.3605 0.2554 0.1163 -0.169 -0.0539 0.5206 0.3793 1.4111 -0.0858 0.9073 0.0682 2.0362 1.1972 2.1811 1.1764 -1.8859 -1.1931 -1.7924 0.3802 1.1356 0.2051 -0.2391 0.7033 1.5994 2.2823 1.3275 0.0259 0.5977 -1.1202 0.8169 -0.6839 2.8031 1.3112 3.0605 1.6224 0.1963 1.8569 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0069918E00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 66.2946 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.628 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10042902 136 12469511287047446641 10074138 170 18260256482665248163 10319926 262 18411130351711480778 1100329 8 17976263434979924791 11070050 100 18051710857994764809 11578080 2 17988380233294990306 11595378 159 18189909783979915714 12160290 23 18334016129087575895 12422481 6 17749389205298290467 12549972 3 18201731608885749566 12553582 1 17902804289875900350 12633257 1 17769653432216119218 12788726 201 17972616642583216647 12892183 10 18191849327572055416 13140716 1 18335701585707352142 13692114 37 18339921516310498111 13965767 371 17970900068804197508 14178342 30 18333448755106751598 14289278 72 18337668608168436482 14468879 13 17632285783342709068 14787075 74 18202271495170947713 14955137 171 17402894423543078703 15142526 21 18198621034772585689 15295992 7 18199472069329656102 15842332 3 17458917040680186292 20600515 1 17695077982046262979 21049683 118 18263353699562614513 21344244 78 17693400119282126523 21475661 188 17986948557740313808 23557571 272 18265058105583466302 23559900 14 18409176523648867662 23845131 108 18192149296720419945 244849 19 17916880040471726054 25147074 1 17531537589024440676 3117164 225 18262792956795310138 345986 75 17752749501337082043 3886686 26 18116697531230238666 392239 28 18342740698457396153 4340502 62 18338797793851633237 474 4 18128808660151945412 5104073 3 18117814760272837448 57527573 199 17987786424677449912 57527585 21 18057594571968816668 58807428 26 18189044300825072579 653340 110 18410866456004238107 7097593 13 17968916657771162154 79837 15 18336264548935961769 81228 2 18115602567882638191 9658208 31 18268447745318033573 9777508 108 18338246972653467995 9981440 41 17773854507110371306 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 490.77 9.52 4.8 1.88 1.52 0.57 0.18 -7.01 -5.13 -8.17 -2.35 1.93 -0.33 1.27 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 1041.38 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 278.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 18 35 31 11 15 36 30 27 34 8 20 25 23 3 22 16 29 28 5 4 24 9 37 33 32 7 38 21 14 17 19 26 13 10 2 12 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 1.29 10 0.18 11 -0.3 12 0.27 13 -0.15 14 -0.15 15 -0.01 16 0.08 17 -0.15 18 0.27 19 0.27 2 -0.65 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.28 28 0.15 3 -0.65 31 0.15 32 0.15 33 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 0.32 6 -0.81 7 -0.18 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 cation 5 5 7 8 9 11 rings 6 15 20 21 22 23 24 rings 6 8 9 13 14 16 17 rings 25 0 0 0 0 0 0 0 1 1