16193662 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 17 16 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 1 1 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 17 17 18 18 19 20 21 21 22 22 24 24 25 25 26 26 27 27 28 29 29 29 30 30 31 19 21 20 23 8 10 11 12 20 45 16 23 29 9 32 33 12 34 35 13 36 37 14 38 39 40 41 17 18 42 43 44 16 19 24 27 25 46 26 47 22 21 48 49 23 50 30 51 28 53 28 54 31 52 58 55 56 57 31 59 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 2 1 1 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 -2.2132 -0.7229 1.417 -5.684 4.2123 1.3457 -4.6198 3.2933 3.6556 3.6016 5.4668 2.7189 2.6092 6.4591 -2.1735 -3.3908 1.516 2.783 -2.2023 0.8084 -0.6409 -3.3682 -4.6619 -0.9905 0.5967 1.8637 -3.3811 0.7705 -5.873 -1.0007 -2.1951 3.2449 2.2754 3.6587 4.6682 3.1306 4.3198 5.3051 5.938 3.0484 2.7382 7.4653 6.2619 6.493 0.7608 1.3698 3.6322 -1.1323 -1.1453 -3.4205 -0.0273 -4.3014 -0.2556 2.0002 -6.0455 -6.7244 -5.8259 0.0541 -0.0639 3.665 -1.9032 -4.3182 -1.3879 0.4735 -2.6285 0.2153 -0.335 -1.8223 1.7584 0.6868 -2.7242 1.6229 1.4723 0.0592 0.7088 2.4864 0.6344 -1.1041 -3.439 -3.1293 -1.5509 -0.9039 0.5464 2.3612 0.5095 1.8279 1.3728 0.894 1.6542 2.2973 0.0132 -0.2452 -2.1552 -1.9854 2.2119 2.4905 1.2044 -0.2744 -3.7657 -2.4448 1.347 2.5483 1.1154 -1.9214 3.2608 -0.0429 -2.7761 -4.0488 -2.4088 0.084 2.3504 3.0321 -0.2581 0.8497 0.4172 1.9319 1.2748 2 3.0017 -1.1186 -0.1137 -1.3275 0.3727 1.4805 -0.0119 1.1646 1.1198 0.0265 1.0966 1.9213 -1.0976 0.2561 0.2353 0.5406 -1.1706 -2.0665 -0.6759 0.4941 0.2022 -1.1575 -0.8396 0.8276 -2.2122 -3.108 1.397 -3.1808 0.31 1.6763 1.9575 2.2051 0.7715 0.0734 1.504 0.9095 -0.3528 2.0508 1.3267 1.8398 2.98 0.6729 0.2599 -0.779 1.9158 -0.4223 -2.0519 1.1152 -0.1114 -1.8227 0.6392 1.6458 -2.2678 -3.8641 1.3899 -0.1843 -0.0342 -3.9912 2.1057 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00F7187E00000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 73.7078 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.543 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10708813 3 18408037407958589462 11513181 2 17988642943665918326 11828532 37 17913484924954595151 12107698 1 17632289133992226280 12156800 1 14964510673821649894 12422481 6 17897729747856855613 12788726 201 18058463164753528641 133893 2 17823721688625171831 13965767 371 18050866415621077272 14068700 675 18269824475620992448 14840074 17 17822009826873409660 15297060 5 18201722885617631778 16112460 7 18189614016302005572 20511986 3 18341879835875038844 21133410 230 16535109844982547712 23559900 14 17417551153785123917 513202 73 17315055685799433618 57527452 28 18188204403180828146 6287921 2 18127411146455437474 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 617 10.84 4.33 2.8 0.04 2.57 1.23 -2.66 -1.54 0.4 -2.1 0.81 -1.82 -3.79 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 1271.109 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 356.6 Conformer RMSD 7 2009.12.11 1.6 Diverse Conformer ID List 6 2012.02.08 2 91 88 81 109 89 19 102 79 57 1 99 67 9 82 92 41 84 94 4 24 25 105 93 35 110 65 117 53 118 27 5 104 87 26 106 6 113 77 90 76 21 59 31 15 85 17 70 29 16 54 40 38 75 47 100 48 71 3 116 115 83 119 69 32 62 121 66 46 30 12 107 72 14 80 28 55 86 44 103 7 96 43 18 64 33 112 8 34 42 22 23 51 36 78 56 45 101 68 120 10 60 37 74 39 49 50 52 73 61 111 63 20 11 114 13 97 58 98 95 108 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 39 1 -0.18 10 0.41 11 0.27 12 0.3 13 -0.14 15 0.03 16 0.12 17 -0.15 18 -0.15 19 0.07 2 -0.33 20 0.57 21 0.29 22 -0.14 23 0.62 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.3 3 -0.57 30 -0.15 31 0.18 4 -0.57 45 0.37 46 0.15 47 0.15 5 -0.81 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 58 0.15 59 0.15 6 -0.73 7 -0.48 8 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 11 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 donor 6 13 17 18 25 26 28 rings 6 15 16 24 27 30 31 rings 6 7 15 16 19 22 23 rings 31 0 0 0 0 0 0 0 1 2