6140 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 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 4 5 5 6 6 7 7 8 8 10 10 11 11 12 9 23 9 5 18 19 5 6 13 14 9 15 7 8 10 16 11 17 12 20 12 21 22 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 5 3 4 9 15 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 -1.5606 -3.1863 -2.7945 -0.609 -1.6652 0.7593 1.1082 1.637 -2.2259 2.3708 2.8996 3.2665 -0.918 -0.5161 -1.2654 0.4193 1.3595 -2.4744 -3.1587 2.6567 3.597 4.2496 -1.9362 -1.548 -1.0236 1.6326 0.9812 0.7241 0.4612 -0.8355 1.2913 -0.6859 -1.3157 0.8109 -0.4925 0.5378 2.0589 0.8943 -1.484 2.3068 2.5968 1.545 -2.3305 1.4516 -0.8665 -2.4531 -1.0372 0.4554 -0.1118 0.7905 -0.2957 0.4141 0.7537 -0.2633 -0.2249 0.4062 -0.6109 -0.2761 1.7471 0.9859 -1.302 1.2872 -0.5307 -0.1977 0.8368 0.6672 -1.1428 -0.5468 -0.9956 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000017FC00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 22.5987 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.505 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12897270 3 18187643651828636781 12932764 1 18202281445876520928 14128692 85 18413387644350318440 14325111 11 18335141994507955400 15310529 11 18334295383333721393 15775835 57 18261399909880191452 16945 1 18265608969182132496 17844478 74 18115317785891664955 18619055 16 18339636733433074012 19422 9 18408892832020391715 20279233 1 17131540666045140302 23402655 69 18114744836927597293 23552423 10 18333728013705971810 25610 137 18042978755478841441 3248919 1 18040987458015951561 8030462 33 18337096943266805037 81228 2 16485862280881840960 9939556 21 18335701594207498844 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 230.23 5.23 1.63 0.87 0.48 0.01 0 0.5 -0.63 0.36 -0.08 -0.01 0.09 -0.39 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 472.563 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 132.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 7 6 5 2 10 3 8 4 9 11 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.65 10 -0.15 11 -0.15 12 -0.15 16 0.15 17 0.15 18 0.36 19 0.36 2 -0.57 20 0.15 21 0.15 22 0.15 23 0.5 3 -0.99 4 0.14 5 0.33 6 -0.14 7 -0.15 8 -0.15 9 0.66 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 1 2 acceptor 1 3 cation 1 3 donor 3 1 2 9 anion 6 6 7 8 10 11 12 rings 12 1 1 0 0 0 0 0 1 1