24791374 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 8 8 8 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 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 4 5 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 12 13 14 15 16 16 16 17 18 18 18 19 20 20 21 21 22 23 23 24 24 24 25 25 26 26 27 27 28 29 30 19 21 5 20 15 7 15 16 17 29 30 8 31 32 10 11 12 13 14 13 33 14 34 24 35 36 37 38 17 39 40 41 22 19 23 27 25 21 22 42 43 44 26 29 45 46 47 28 48 28 49 30 50 51 52 53 1 1 1 1 2 1 1 1 2 2 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 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 -3.6998 -2.9487 -1.0786 0.2439 -1.9999 1.1853 0.4853 1.7857 4.2012 2.0054 2.7739 5.4924 3.2131 3.9816 -0.8659 1.218 -1.8014 -1.3675 -2.6308 -3.2919 -4.3135 -2.5895 -0.2956 5.4498 -2.8261 -0.5034 -1.1397 -1.7647 0.9453 0.136 0.4739 -0.2843 1.2426 2.6164 6.3062 5.7495 3.37 4.7427 1.3422 0.8825 2.1747 -4.7751 -5.1151 -2.6486 5.2382 6.4125 4.6746 -3.8034 0.3144 -1.9271 -1.9198 1.8133 0.3523 1.6118 -1.0165 -4.5119 -3.0364 -2.0317 2.7306 -1.6803 -1.1249 -0.0912 -1.0003 -0.7326 0.4617 -0.4833 -0.2157 -3.3566 -4.0374 -2.3311 2.1912 1.9268 -0.7356 0.3451 -1.5453 2.5116 1.9788 1.9796 2.5618 2.1465 2.2963 2.7683 2.4207 -1.7288 -0.9637 -1.294 -0.8228 0.1924 -0.0011 -0.3871 0.0884 -3.9964 -5.0402 -3.8465 0.2886 0.2307 -1.5646 2.4743 2.3463 2.2782 1.795 2.8073 1.9056 2.3403 3.0185 2.3951 -0.4574 -1.7191 -0.5011 0.7394 -1.7285 -1.28 1.2271 0.7228 -0.2148 -0.649 1.6259 -0.7164 -1.1178 1.157 -0.081 1.1512 -0.4416 -0.2219 0.3317 -0.436 -0.2364 0.417 0.6366 -0.8804 1.713 2.0249 -1.6022 2.5576 0.05 -2.0709 2.3231 0.947 -1.3648 2.6973 -0.0314 -1.6775 -2.1889 1.8707 2.2373 0.8735 0.658 0.7551 -0.9739 1.4955 0.0732 -1.2491 -1.594 2.1501 2.6984 -2.3095 3.6317 0.6539 -3.134 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 017A494E00000007 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 85.054 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.702 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10454371 7 18268445693099873436 10871710 139 18411136914025694557 1100329 8 18340207509201894179 11513181 2 18202285762398230374 12156800 1 17550444747910114611 12788726 201 18272932725935141338 13122387 1 18266169720033618698 13615921 28 18056193815666133405 14081887 123 18130208385872343944 14117953 113 17903062344627658260 14251757 5 18341335603731737854 14790565 3 18408045095649921396 14840074 17 18115040627014714988 15297060 5 18201447921789495672 15406563 42 18128841732254031510 161222 10 18266485172918530428 17492 54 18113327609620863637 19930381 70 14807686157568034985 20600515 1 18123443198279799176 20715895 44 16959826435101617869 20775438 99 16544920726865577703 20775530 9 17905881831527485583 20905425 154 17763467617909235063 238 59 16895369717300457597 27425 322 17199980789830375296 3493558 16 17032476047558006220 35225 105 17842536471322517789 463206 1 18191594248895504052 469060 322 17604445075227482939 484989 97 18047465906094553991 57527585 103 16810394450958690930 6287921 2 17694788415144957635 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 584.83 7.77 5.09 1.94 8.22 3.71 -0.39 -2.48 1.38 -1.46 -0.29 -0.48 -1.01 -1.96 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1274.59 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 317.6 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 7 69 123 122 1 102 64 98 114 72 8 67 32 133 100 87 33 107 66 60 4 94 12 111 85 16 108 103 124 118 78 76 73 43 2 129 53 80 81 89 115 136 84 110 31 109 121 3 56 41 28 44 127 38 130 25 47 14 128 140 18 99 116 90 36 50 22 131 95 46 101 135 30 58 119 132 9 19 15 10 17 48 139 113 97 138 5 105 63 59 77 6 29 137 34 104 92 86 70 82 106 120 125 11 112 88 21 74 40 23 55 134 61 96 35 52 42 49 54 91 71 117 45 65 37 79 13 57 39 27 93 68 51 26 141 62 24 20 126 75 142 83 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 38 1 -0.36 10 -0.15 11 -0.15 12 0.14 13 -0.15 14 -0.15 15 0.72 16 0.3 17 0.2 19 0.08 2 -0.02 20 -0.04 21 0.46 22 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.16 3 -0.57 30 0.16 33 0.15 34 0.15 37 0.15 38 0.15 4 -0.66 44 0.15 48 0.15 49 0.15 5 -0.41 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.62 7 0.44 8 -0.14 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 24 hydrophobe 1 3 acceptor 1 5 acceptor 1 6 acceptor 5 2 5 17 20 22 rings 6 18 19 23 25 26 28 rings 6 6 18 23 27 29 30 rings 6 8 9 10 11 13 14 rings 30 0 0 0 0 0 0 0 1 1