4507804 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 35 16 9 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 5 6 6 6 7 7 8 8 8 9 10 10 10 12 13 13 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 23 23 26 26 26 27 28 28 29 30 30 31 31 32 24 14 23 27 11 25 11 13 14 12 14 9 25 43 29 11 12 15 16 17 18 19 33 20 34 21 35 22 36 20 37 38 24 39 24 40 25 41 42 27 28 29 30 31 44 45 32 46 32 47 48 1 1 1 1 2 2 1 1 1 1 2 1 1 1 2 1 1 2 2 2 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 9 -1 8 29 26 45 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 2.2538 -1.491 6.0655 -3.0483 -0.4173 -2.2576 -3.3192 1.3902 2.2278 -4.1362 -3.1133 -4.1788 -1.1957 -2.4338 -5.0294 -5.13 0.0341 -1.4133 -5.9719 -6.0219 1.0651 -0.3824 -0.7454 0.8569 0.0731 4.4936 5.7715 4.1867 3.4364 6.7696 5.1848 6.4763 -5.005 -5.1838 0.2032 -2.3758 -6.6661 -6.7559 2.0244 -0.5612 -1.5068 -0.1122 1.7563 3.1899 3.7292 7.7751 4.9567 7.2535 4.9651 0.2106 -0.1583 1.493 -2.1449 0.8617 -0.9548 -1.269 -1.4139 -0.2764 0.7908 -1.1185 1.8276 -0.01 -0.4531 -2.1449 1.4608 3.115 -1.4792 -2.3257 2.3984 4.0527 -1.4279 3.6945 -1.663 -1.0945 -0.6544 -1.6078 -1.0164 -0.7299 -1.6833 -1.2443 0.1931 -2.8101 0.4564 3.4028 -1.6194 -3.1251 2.1025 5.0583 -2.2091 -1.485 -0.8664 -1.956 -0.5986 -0.388 -2.0835 -1.3029 0.1108 -2.7071 -1.366 1.9793 -0.5339 -0.1459 -1.2789 -1.6939 -0.6416 0.9249 0.973 -0.1874 -0.0855 -1.2349 1.9884 -0.2242 0.4444 -0.558 1.9386 0.8336 0.5031 -0.4993 -2.8001 0.0313 -1.5538 0.1491 -0.1556 1.3989 -0.8743 0.8159 2.3704 2.0788 2.8615 -1.0829 0.8216 -0.9721 2.7619 0.7942 0.92 -0.8712 -2.8889 -3.691 -2.5512 1.653 -1.8556 0.5887 3.354 2.8352 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0044C89C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 105.769 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.706 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 105312 117 10375861996127704848 11445158 3 18336826506208476564 11578080 2 18261407658993302285 11595378 159 18267572525905314910 11963148 33 17331119907048481987 12013929 29 15123502662528656962 12166972 35 17530967990635861118 12422481 6 17917433107309415534 12596602 18 17821726097002192122 12633257 1 18341341084231677711 12857493 111 18411974729593145125 12977781 61 17245282051931491187 13782708 43 17458339758236593458 14415361 192 18115890597069828916 14840074 17 18273213127602882228 15183329 4 8935001460328935106 15274700 147 11518572431196821858 15927050 60 17692537028043661452 18393751 57 17846493763879428727 19315092 285 17531254963033586734 19319366 153 17899709139512055044 19841028 212 18123190367163717843 208703 8 18409172087337592406 21304303 282 17392177548379465821 21360443 120 17904487655543156988 21796203 349 18268729327796066792 22223350 30 17461740668388105763 22393880 68 12108075538777447787 23559900 14 15936693778476518303 25019877 29 16559028315800235014 392239 28 18410860979531032643 4015057 19 14057019208150801030 4149490 64 18122345942560724003 469060 322 18272076184960594918 56638632 33 17968663851020715767 6669772 16 17971756837808065480 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 629.4 14.81 4.56 2.34 11.29 7.96 -0.55 -14.5 9.38 1.74 0.41 -0.49 -1.32 -0.59 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1350.451 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 353 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 104 47 2 108 32 100 7 17 18 87 126 39 114 135 125 79 141 23 51 143 16 106 76 40 121 75 150 13 29 94 9 142 98 86 148 84 146 120 103 139 83 109 140 107 99 56 12 4 133 134 74 89 34 122 151 96 26 61 112 46 95 21 62 49 52 50 137 124 123 22 144 116 119 14 73 82 90 130 77 81 85 36 31 117 33 93 70 118 5 102 43 128 35 6 25 149 91 44 97 58 127 8 105 113 68 111 129 41 19 24 138 11 71 67 92 132 45 38 145 101 3 37 115 53 78 28 147 63 72 66 65 88 30 57 64 55 15 136 131 20 42 48 80 10 60 27 59 54 110 69 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 46 1 -0.11 10 0.09 11 0.54 12 0.18 13 0.12 14 0.65 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.37 20 -0.15 21 -0.15 22 -0.15 23 0.29 24 0.11 25 0.57 26 0.09 27 0.19 28 -0.15 29 0.3 3 -0.19 30 -0.15 31 -0.15 32 -0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 43 0.37 44 0.15 45 0.06 46 0.15 47 0.15 48 0.15 5 -0.57 6 -0.24 7 -0.63 8 -0.37 9 -0.51 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 1 hydrophobe 1 4 acceptor 1 5 acceptor 1 8 donor 1 9 acceptor 6 10 12 15 16 19 20 rings 6 13 17 18 21 22 24 rings 6 26 27 28 30 31 32 rings 6 6 7 10 11 12 14 rings 32 0 0 0 1 0 1 0 1 2