10019801 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 8 8 8 8 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 1 1 1 1 1 1 1 2 2 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 13 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 18 19 19 20 20 20 21 21 22 22 23 23 24 5 6 12 50 12 17 51 6 7 25 9 26 8 27 28 10 29 30 11 31 12 32 33 16 34 14 15 35 36 17 37 38 18 39 40 21 41 19 42 20 43 44 22 45 46 47 48 23 49 24 52 24 53 54 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 5 1 6 7 25 3 1 6 1 5 9 26 3 1 17 4 14 19 42 3 1 9 6 31 11 34 16 2 1 16 11 41 21 49 23 2 1 19 17 45 22 52 24 2 1 23 21 53 24 54 22 2 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 -5.1453 -11.7992 -10.3733 6.9733 -5.6148 -4.4774 -6.9746 -8.0875 -3.129 -9.4835 -2.0285 -10.5618 9.0189 7.6416 10.0366 -0.7277 6.5803 11.4389 5.2225 12.3895 0.4254 4.1262 1.7272 2.8224 -5.4342 -4.6707 -7.1638 -7.0352 -8.0389 -7.9042 -3.0492 -9.6765 -9.5497 -2.0975 8.9085 9.4129 7.2842 7.7679 9.6404 10.1197 -0.6986 6.5302 11.8653 11.3645 5.1519 12.5153 13.3734 12.0117 0.3961 -12.5044 6.3107 4.2019 1.7878 2.7535 0.031 -0.0896 1.6537 2.4327 -0.347 -1.0666 -0.9348 0.0753 -0.9365 -0.5492 -0.5433 0.4702 0.2136 0.1834 -0.7262 -0.4361 1.0629 -0.7215 0.9474 -1.7173 -0.0549 0.5541 0.0525 0.4463 0.3378 -2.0524 -1.3773 -1.7592 0.9025 0.5211 -1.1952 -0.9783 -1.3415 -0.2878 -0.0636 1.2367 -0.8538 0.5113 -1.7491 -0.4676 -0.699 0.7811 0.2852 -0.9479 1.2093 -1.5013 -1.6684 -2.7396 0.208 0.5667 2.948 0.2979 -0.2042 0.7013 0.8378 0.077 0.3688 -0.2663 -0.4627 0.2021 -0.4559 -0.1378 -0.3808 -0.165 0.2811 0.1244 -0.3056 0.3711 0.3513 -0.343 -0.3098 -0.2622 0.324 0.3837 0.2299 -0.3419 -0.3945 0.2744 -1.2796 0.6113 -1.4415 0.2662 -0.8578 0.8482 -1.4347 -1.1543 0.5884 1.3352 -1.3611 -0.2853 0.4021 1.4115 0.313 1.4147 -1.4006 -1.3689 -0.1798 -1.3325 1.3778 1.4493 -0.0931 0.2826 1.2874 0.2619 -0.7579 -1.3957 -1.4492 1.3296 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0098E3D900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 19.4009 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.655 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 106641 1 9223234048488400986 10883706 142 18040154029162232103 12013929 2 18334858316381599786 12559415 90 17988922267264543713 14251764 46 18131069342168443223 14251920 1 18409166615776233535 14344974 52 9655568613484227446 15061470 23 18343300388235246880 15510794 2 18186525423071566955 21362267 2 16845276268255968153 21792934 111 17560796655056481784 232437 2 18260546735996227727 23581129 1 18409448089539582310 3092352 35 18410572912639307103 33684 2 18202846560519729174 4874694 18 16200435775160244439 57303763 39 11963688728459395953 67123 10 18410855486873892207 9663363 56 14692571017864987291 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 470.43 54.57 1.33 0.72 6.49 0.36 0 -5.89 2.54 2.13 0 0.06 -0.02 -0.97 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 905.067 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 285.6 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 73 25 44 80 61 83 41 38 47 23 59 2 72 77 91 69 70 78 51 37 58 63 84 14 97 68 101 95 105 5 48 6 86 30 79 75 3 57 81 22 45 104 92 52 96 11 33 98 56 93 76 94 65 8 34 88 71 39 90 16 102 19 43 17 24 85 36 66 46 53 18 15 55 64 62 10 7 67 28 42 87 21 13 99 74 35 40 12 9 54 103 60 49 20 100 27 82 29 50 26 31 32 4 89 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.3 10 0.06 11 -0.15 12 0.66 16 -0.15 17 0.42 19 -0.29 2 -0.65 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.1 26 0.1 3 -0.57 31 0.15 34 0.15 4 -0.68 41 0.15 45 0.15 49 0.15 5 -0.05 50 0.5 51 0.4 52 0.15 53 0.15 54 0.15 6 0.09 7 0.09 9 -0.19 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 13.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 20 hydrophobe 1 3 acceptor 1 4 acceptor 1 4 donor 3 2 3 12 anion 4 13 14 15 18 hydrophobe 24 3 0 3 4 4 0 0 1 1