14971677 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 58 59 60 61 62 63 64 65 66 67 68 17 17 8 8 7 7 7 7 7 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 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 2 3 3 4 5 5 5 6 7 7 8 8 9 9 11 11 11 12 13 13 13 14 14 14 15 16 16 16 17 17 18 18 18 19 19 21 21 22 22 23 23 23 24 24 24 25 26 27 28 28 29 29 30 30 31 31 32 32 33 33 35 35 35 36 36 37 37 39 40 40 40 27 34 20 35 20 6 15 19 12 9 38 10 38 10 68 12 14 15 13 16 41 42 17 43 44 20 18 45 46 21 22 23 47 48 27 28 25 49 26 50 51 52 53 25 26 29 54 55 31 32 56 30 33 36 38 34 57 34 58 37 59 40 60 61 39 62 39 63 64 65 66 67 1 1 1 1 2 1 1 1 2 1 2 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 2 1 1 2 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 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 58 59 60 61 62 63 64 65 66 67 68 3.8004 6.6857 1.256 1.6899 2.9116 2.86 -2.8317 -2.6388 -1.7522 -1.5977 1.2831 1.9015 1.6862 0.1747 1.9461 1.6826 -1.0802 0.55 3.7985 1.636 -1.8856 -1.4299 0.5179 -3.3906 -3.0408 -2.5851 4.2799 4.21 -4.5893 -4.5698 5.1729 5.1029 -5.7851 5.5844 0.9207 -5.7465 -6.9617 -3.356 -6.9425 0.5326 0.743 2.4882 0.0303 0.3715 1.5593 2.6463 0.6532 -0.4122 -1.6266 -0.8524 0.3701 -0.3036 1.4525 -3.6578 -2.8488 3.9292 5.5497 5.427 -5.8206 0.083 1.7876 -5.7545 -7.893 -7.8589 -0.3225 1.3551 0.272 -1.0899 -0.9258 3.4904 1.6237 0.6963 -0.6398 -1.9067 2.3734 0.1302 1.9901 0.6695 -1.8366 -2.6652 -4.1053 -2.155 -0.6029 -4.3324 -1.5204 -3.5592 0.3167 0.5823 -2.2373 -0.2201 -3.8129 -0.3538 -1.654 0.3631 0.2957 1.3191 0.2506 0.9825 1.2769 2.3004 0.0871 2.2792 2.8606 1.5507 0.6554 1.1736 1.3872 3.8726 -4.4665 -4.701 -3.2355 -1.7733 -5.4051 -4.0423 -2.481 -3.8605 -3.252 0.3376 -4.876 -3.2557 -3.4926 -2.2275 1.3738 1.3468 1.2626 3.0669 -0.4799 2.7028 3.2256 2.1222 0.5279 1.8288 3.5122 4.0261 4.8326 2.6603 2.4188 1.3753 -1.3366 -3.3887 -0.4779 -0.0325 1.8866 2.1293 2.5828 2.7516 -1.5424 -0.6383 -0.2796 -2.4605 -1.4001 1.2352 -1.8945 1.9105 -0.0163 -2.1538 -1.0097 -2.259 3.4092 -0.8537 -0.4892 -1.7385 1.2928 -0.8947 -0.3146 0.8726 1.7233 -0.4642 -1.0139 0.8448 -1.9759 1.3608 -0.5255 1.6236 0.6617 -0.919 -0.7039 -0.7315 -2.5746 -3.4695 1.4281 1.6711 1.7483 1.4806 -0.7206 -2.9868 3.6245 3.8704 3.8807 0.1985 -2.0414 -1.9414 2.7439 -1.1636 -1.9413 -2.6633 -2.5376 2.2861 -1.0696 1.0421 -0.3374 -0.2127 -1.3731 2.9587 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00E4731D00000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 116.346 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.673 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10190108 129 18187930513570049590 12633257 1 17821729480687348415 12788726 201 17690291825063061439 13383668 90 8859610306603261928 13726171 33 17346331379549941977 14394314 77 17918001572835321905 14400156 162 17678433326718266266 14840074 17 18411136965386700996 15001296 14 18202003187988778359 15274700 34 16880503612330924691 16112460 7 18413386562504291864 17809404 112 18041859349567884131 19315092 285 18127410046943043832 20511986 3 18201714034053686949 208703 8 10809334555458293480 21792965 158 16127228182982053856 23559900 14 15865792746301893879 35225 105 17759565356964817947 42767 28 16774086184575768680 4616759 239 17471262512621043552 7288768 16 18337670927086681658 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 785.3 13.71 4.81 3.2 7.89 3.38 0.7 -13.33 5.7 -5 1.82 -0.26 0.61 -1.21 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1700.102 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 433.7 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 3 38 40 47 8 49 29 50 18 36 21 17 24 37 34 81 14 75 28 27 35 20 61 65 82 77 10 57 31 51 39 48 76 11 9 72 26 25 13 56 78 59 19 68 73 30 1 2 46 62 64 42 66 4 33 63 22 45 52 43 71 23 15 41 53 5 54 80 44 16 7 67 79 55 70 32 74 6 60 69 58 12 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 46 1 -0.18 10 -0.42 11 -0.18 12 0.11 13 0.18 14 0.32 15 -0.24 17 -0.14 19 -0.02 2 -0.18 20 0.81 21 -0.15 22 -0.15 25 -0.15 26 -0.15 27 0.18 28 -0.15 3 -0.43 30 0.05 31 -0.15 32 -0.15 33 -0.15 34 0.18 35 0.28 36 -0.15 37 -0.15 38 0.46 39 -0.15 4 -0.57 49 0.15 5 0.59 50 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.71 62 0.15 63 0.15 64 0.15 68 0.27 7 -0.71 8 -0.23 9 0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 23 hydrophobe 1 4 acceptor 1 6 acceptor 3 7 8 38 cation 5 5 6 11 12 15 rings 5 7 8 9 10 38 rings 6 17 21 22 24 25 26 rings 6 19 27 28 31 32 34 rings 6 29 30 33 36 37 39 rings 40 0 0 0 0 0 0 0 1 2