28777 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 16 8 8 7 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 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 12 13 13 14 15 15 16 16 17 17 18 4 5 11 12 11 12 6 7 19 8 20 21 9 22 23 10 24 25 10 26 27 28 29 13 14 14 15 16 17 30 18 31 18 32 33 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 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 -1.2738 0.1589 1.0048 0.2044 -2.3476 -2.1516 -3.8101 -3.0839 -4.7383 -4.5425 0.6628 1.0821 1.9724 2.2253 2.8717 3.3902 4.0593 4.3159 -2.08 -2.3512 -1.1249 -3.9446 -4.1107 -2.9696 -2.7953 -4.547 -5.7807 -5.1727 -4.8728 2.6749 3.5881 4.797 5.2477 -1.2225 1.5591 -2.6321 -0.6763 -0.0506 -0.208 -0.2664 0.7219 0.6636 0.5203 0.609 -1.4679 0.6502 -0.6028 1.6903 -0.8797 1.432 0.1598 0.9704 -1.2433 0.0257 -0.0833 -1.3052 0.544 1.7642 1.7025 0.445 1.2473 -0.4766 2.6684 -1.8571 2.2219 -0.0128 1.3873 1.5754 -0.2393 0.8148 0.4912 -1.0196 0.8919 -1.7961 0.1109 -1.3958 1.0056 0.1068 0.3524 -0.1898 0.2373 -0.8753 -0.4533 -1.0044 0.7819 -1.3263 -1.3216 1.9651 0.7011 -2.8714 -1.6121 0.4066 0.3692 -1.9203 -1.7129 0.6601 -1.2991 -0.5688 -1.5366 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000706900000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 36.9233 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.464 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 17385995140593564125 10646746 165 17095240315350138004 11471102 20 18341899584382078882 11796584 16 13901915487770780013 12236239 1 16988570091127802683 12251169 10 8142078762853314857 12363563 72 12103846795508123903 12730499 353 18333737897043268859 13544653 18 10159706793304383890 13583140 156 17531253919446282776 13965767 371 14709717743229320421 14739800 52 15865209077404949828 15209294 21 14417852561618598908 15210252 30 18333446525871869997 16752209 62 15769496409722976075 16945 1 18411981330302796338 17834072 14 11600006544198897479 18186145 218 18411702110141490460 19784866 34 18342736351248378618 19862831 5 17489868245688822543 200 152 17703800197593909984 20645477 56 17748832946402775738 20645477 70 18343030969020706926 221357 26 18343861096342417989 23114952 82 18116992187350258207 231179 274 18040714774969164632 23402539 116 17312820510960132031 23402655 69 18272937111075833089 23557571 272 17458643228046664979 23559900 14 17168145581461589018 25 1 18410856559671672155 2748010 2 17482846945407949656 2838139 119 17677331757437555100 3009799 131 18410291368668475350 3060560 45 18413105061309111934 3472631 163 16515400759957286231 4028521 119 18186800275218808189 4047638 21 18113621183441247840 633830 44 18273223001231444729 6442390 28 17822296794960779211 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 357.56 8.97 1.72 1.46 3.6 0.56 0 -3.65 -2.7 -0.74 -0.06 0.59 -0.22 1.16 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 760.849 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 201 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 3 5 4 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 17 1 -0.22 11 0.54 12 0.54 13 0.09 14 0.09 15 -0.15 16 -0.15 17 -0.15 18 -0.15 2 -0.57 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 4 -0.13 5 0.23 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 2 acceptor 1 3 acceptor 5 4 11 12 13 14 rings 6 13 14 15 16 17 18 rings 6 5 6 7 8 9 10 rings 18 0 0 0 0 0 0 0 1 1