44381972 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 22 12 23 11 12 6 20 21 7 9 11 8 13 14 10 12 15 10 16 17 18 19 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 5 9 7 11 2 1 8 7 10 12 15 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 -3.1261 3.2312 -2.0185 2.9259 -1.6817 -1.0398 0.1941 1.0978 -0.4936 0.5017 -2.0877 2.4967 -0.0377 0.7097 1.1163 0.0417 -1.2524 -0.0381 1.2373 -2.0225 -2.4885 -3.8193 4.1522 -0.1821 1.1731 1.7595 -1.0559 -1.0544 -0.3667 0.4256 0.4877 -1.3335 -0.4814 0.5401 0.088 1.4309 -0.0912 1.4945 -2.1637 -1.766 0.0904 -1.0994 -0.383 -1.5838 0.391 0.9318 0.624 -0.3526 0.1776 0.0131 -1.5634 -0.4541 -0.8918 0.3496 0.5914 1.3754 0.1368 -0.0059 -1.2616 -1.713 0.7839 0.1121 1.2514 2.141 1.8998 -2.25 -1.2363 1.0153 -0.5887 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 02A5371400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 19.9011 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.783 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10857977 72 14996289123363714089 10922523 26 18199749137759624390 11062470 55 11527945642777740875 12138202 97 17489868228456297317 12423570 1 15652403128279677741 12716758 59 17632286848399432018 12932764 1 17917990607249986160 13024252 1 11746926616391172195 14325111 11 18333735693134046192 15310529 11 18343585157061041514 15775835 57 18273501177678527409 16945 1 18341604966562803810 18511873 20 18127971906280797770 20645464 45 17749105634272070208 20653085 51 18270977742753210720 20711983 171 18271812276352716749 23235685 24 18040713696821571017 3248919 1 18261945340957222906 369184 2 18202281420164615898 5084963 1 18131064931237010897 528886 8 18407758149074220954 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 218.5 4.25 1.31 1.1 1.54 0.11 -0.18 0.68 -0.01 -0.07 0.09 -0.38 -0.23 -0.3 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 450.896 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 126.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 2 8 13 12 4 10 3 9 7 6 11 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 13 1 -0.65 11 0.66 12 0.66 2 -0.65 20 0.36 21 0.36 22 0.5 23 0.5 3 -0.57 4 -0.57 5 -0.99 6 0.33 8 0.06 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 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 3 1 3 11 anion 3 2 4 12 anion 5 6 7 8 9 10 rings 12 2 1 1 0 0 0 0 1 1