3903371 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 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 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 12 13 13 13 14 14 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 24 25 25 26 26 26 27 27 28 29 30 33 33 33 10 14 12 16 31 51 31 32 33 32 10 15 10 11 13 11 12 18 34 19 31 35 36 15 20 21 17 37 38 24 25 22 39 23 40 27 41 28 42 23 43 46 29 44 30 45 29 30 32 28 47 48 49 50 52 53 54 1 1 1 1 1 1 2 1 1 2 2 1 1 2 1 1 1 2 1 2 1 1 1 1 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 8 10 13 11 9 34 3 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 -0.8588 2.6213 3.5191 2.6408 -4.0461 -4.4772 -0.9679 1.1869 3.1888 -0.173 1.7891 3.5451 2.0564 -2.3666 -2.2298 1.9878 0.505 4.1414 4.8796 -3.5828 -3.3515 5.4759 5.8451 -0.2144 -0.1361 -2.2426 -4.6773 -4.5654 -1.5928 -1.5144 2.7357 -3.68 -5.4413 1.2328 1.4735 2.8352 2.3797 2.2071 3.8685 5.1748 -3.6776 -3.2757 6.2276 0.2801 0.4154 6.8842 -5.6283 -5.4279 -2.1449 -1.9951 3.9867 -5.8345 -5.9871 -5.5599 -2.6419 1.9759 -3.4931 -3.54 1.2069 2.837 -1.0074 -1.1556 0.1986 -1.4967 -0.2455 1.2853 -1.7372 -2.4927 -1.5693 3.0807 2.8517 -0.4942 1.6876 -3.1458 -1.2914 -0.0918 0.999 3.0955 2.3971 2.4258 -2.8528 -1.938 2.882 2.1833 -3.0113 2.2047 0.8936 0.2115 -1.9384 -1.0377 3.2342 3.9849 -1.3446 2.5362 -3.8608 -0.5766 -0.6276 3.4499 2.2121 1.3122 -3.3464 -1.721 3.0722 1.8396 -4.3136 0.6619 1.7307 0.0142 1.0154 0.8851 1.7969 -0.3006 1.0342 -0.5329 -0.9767 0.1235 -0.6289 -0.0539 -0.7009 0.1575 1.2463 0.1924 -0.8485 0.2443 0.226 -1.364 0.21 0.4493 -1.6594 -1.3115 -0.5245 -0.9386 1.3728 0.1903 -0.3682 -1.4093 -0.9565 1.3549 0.7967 0.1727 1.1061 -1.5172 2.1506 1.567 -0.7698 0.8234 -1.9835 0.8213 1.2608 -2.4738 -1.8836 -1.8387 2.2905 -0.4836 -0.1857 -2.0335 -1.8732 2.267 1.5314 0.1118 1.5508 1.7443 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 003B8F8B00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 98.3665 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.878 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 18339082562883240835 10190108 129 18191328120052843643 1100329 8 18121489155432007507 11513181 2 18202844344449071783 11578080 2 12180141907634029070 12107698 1 18200594829383427046 12422481 6 18056504930887231075 12788726 201 18412541007338585799 13140716 1 18264481797912742483 14117953 113 17620470208532545869 15297060 5 17274275958765439291 15351339 4 18335972134171321531 16112460 7 18270689662902776329 17357779 13 18198620119606551444 17492 54 18337664210190341061 17627616 140 18262797354804878059 21236236 1 18342178907686033156 221357 26 18270962482649966695 23559900 14 17973995447798361615 24893992 56 18044647836576177119 2818148 4 18338227176684996522 3027735 51 18411419552622109426 3052486 1 18335984250727737136 460360 51 17896863396548438947 463206 1 18337668594892968648 469060 322 17894909658885809173 508706 21 18338236076105186289 5171179 24 17915737789503360424 5265222 85 16171169314029398477 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 648.65 10.94 5.27 1.41 2.47 0.24 -0.01 1.14 2 -2.13 -1.1 -0.12 0.31 -1.19 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1407.938 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 355.9 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 2 52 32 86 114 46 73 5 134 101 110 43 15 13 3 85 7 99 8 54 75 120 124 96 16 59 90 20 126 24 77 84 4 117 57 105 98 91 123 135 1 115 47 130 93 131 82 21 106 111 27 14 133 113 63 70 71 68 128 103 31 132 64 118 60 116 30 102 121 10 11 61 92 125 36 42 51 83 72 109 34 25 94 22 87 119 100 38 107 81 49 55 45 65 50 23 104 127 62 129 12 26 108 40 88 79 44 18 74 41 35 58 97 37 53 112 9 95 122 78 89 48 28 39 67 29 17 80 76 66 6 19 69 33 56 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 47 1 -0.08 10 0.33 11 -0.18 12 0.08 13 0.2 14 0.04 15 0.23 16 0.42 17 -0.14 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.09 27 -0.15 28 -0.15 29 -0.15 3 -0.65 30 -0.15 31 0.66 32 0.63 33 0.28 34 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.43 50 0.15 51 0.5 6 -0.57 7 -0.57 8 -0.09 9 0.03 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 7 acceptor 3 3 4 31 anion 5 1 7 10 14 15 rings 6 14 15 20 21 27 28 rings 6 17 24 25 26 29 30 rings 6 9 12 18 19 22 23 rings 33 0 0 0 1 0 1 0 1 1