6081607 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 48 49 50 51 52 53 54 55 56 57 16 8 8 8 8 8 7 6 6 6 6 6 6 6 6 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 2 2 3 3 4 5 5 6 7 7 8 8 8 9 9 9 11 11 12 12 12 13 13 14 14 15 16 16 17 17 18 18 19 20 21 21 21 22 22 23 23 24 24 26 26 27 28 28 29 29 30 30 30 31 32 34 34 34 10 14 18 21 25 54 25 33 34 33 10 15 9 10 11 12 35 36 13 37 25 38 39 16 17 15 22 23 19 40 20 41 19 20 42 43 24 44 45 26 46 27 47 28 29 27 48 49 31 50 32 51 31 32 33 52 53 55 56 57 1 1 1 1 1 1 2 1 1 2 2 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 8 9 10 11 13 37 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 48 49 50 51 52 53 54 55 56 57 6.0267 -2.9388 1.5805 3.4684 -9.8631 -9.8645 5.5245 3.5556 3.0146 4.9689 2.6699 3.3666 1.2029 7.3678 6.9004 0.4864 0.5276 -1.5807 -0.9054 -0.8643 -3.6084 8.735 7.8367 -5.0851 2.8368 9.6404 9.1993 -5.6703 -5.8723 -7.8301 -7.0428 -7.2447 -9.2611 -11.2771 3.401 1.9269 3.0278 4.4465 2.9461 0.9977 1.0725 -1.3952 -1.3851 -3.2792 -3.4213 9.0867 7.5029 10.7032 9.9181 -5.0674 -5.4272 -7.4786 -7.8178 1.2506 -11.5121 -11.7936 -11.606 0.2912 -0.6074 3.1656 2.3285 -1.0239 0.8515 -0.7725 0.0066 1.1902 -0.213 -0.8432 2.5411 -0.7815 -0.2798 -0.818 -0.0533 -1.451 -0.6645 0.0051 -1.3925 0.1548 -0.2534 -1.3478 0.1221 2.6602 -0.7842 -1.3248 1.0971 -0.8835 0.0608 1.0665 -0.9142 0.0294 -1.1621 1.1528 1.1532 -1.6941 2.7205 3.3551 0.4635 -2.0224 0.5854 -1.916 1.2022 -0.2649 0.1672 -1.7726 -0.7736 -1.7331 1.8842 -1.6501 1.8353 -1.7159 3.2279 -1.311 -0.2803 -2.0406 1.6378 0.2894 -0.717 -1.6574 -0.3315 1.0035 -0.6576 0.5744 1.3703 0.3918 0.0049 0.7478 0.0794 0.7168 -0.4859 -0.8705 1.0998 0.2205 -0.7999 1.1704 -0.7139 1.0358 -1.4002 -0.4497 -0.6619 0.1136 -1.0893 0.3581 -1.0107 0.0439 0.6048 -0.7638 0.3012 -0.1551 2.3963 1.4919 -0.5737 0.7184 1.3502 -1.6786 1.8474 -1.574 1.9676 -0.6952 -1.7112 1.9729 -2.3427 0.3409 -1.7943 0.8031 -1.6396 1.2375 -1.2209 -1.6387 0.9029 -0.5454 -0.7163 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 005CCC4700000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 99.6581 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.879 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 15430037651775855731 10050765 1 17971760127615604066 10076449 9 17894631435695142044 10165383 225 16660363680252063698 10883706 142 17989486330009749855 11315181 36 13984662534919153695 12664476 115 17894629245472681149 14251764 46 18186519899648353579 15131766 46 16197307785893854248 15247644 1 17676204658586406323 15347591 1 17984698076381030310 15510794 2 17561365097698366759 15773216 30 18267023856302564754 15840311 113 18131347544850092896 15849732 13 17846777408594416606 20105231 36 18408884018653113534 232437 2 17131830976334419295 24893992 56 18113337539564426195 249057 3 18413105082457160462 3092352 35 18412261735796285475 3178227 256 17967531268192291906 335352 9 18187368735704889094 335507 130 18131349722688265967 4874694 18 9439403528237090349 5283156 175 15626223511757265058 5381727 24 18131067152373938983 6081469 158 17274823528999875954 6523845 18 17530960289195055191 6691757 9 17749118781721131539 67123 10 17846497028159496559 9663363 56 18410853262508165906 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 669.23 37.48 1.97 1.27 51.47 1.72 -0.01 -11.74 -0.16 -1.73 0.43 -1.6 0.14 0.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1442.453 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 369.5 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 2 1 8 9 17 4 5 11 15 16 6 18 13 7 12 14 3 10 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 48 1 -0.08 10 0.33 11 -0.18 12 0.06 13 0.03 14 0.04 15 0.23 16 -0.15 17 -0.15 18 0.08 19 -0.15 2 -0.36 20 -0.15 21 0.42 22 -0.15 23 -0.15 24 -0.14 25 0.66 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.65 30 0.09 31 -0.15 32 -0.15 33 0.63 34 0.28 37 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.43 50 0.15 51 0.15 52 0.15 53 0.15 54 0.5 6 -0.57 7 -0.57 8 -0.09 9 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 7 acceptor 3 3 4 25 anion 5 1 7 10 14 15 rings 6 13 16 17 18 19 20 rings 6 14 15 22 23 26 27 rings 6 24 28 29 30 31 32 rings 34 0 0 0 1 1 0 0 1 1