70617767 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 8 8 8 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 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 18 18 19 21 21 21 4 11 20 21 20 5 6 22 7 23 24 9 25 26 8 27 28 10 29 30 31 32 12 13 14 15 16 33 34 35 36 37 17 38 18 39 40 41 42 19 43 19 44 20 45 46 47 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 4 1 5 6 22 3 1 8 7 29 10 12 13 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 -0.2267 5.9388 5.3019 -1.0697 -2.5152 -0.9473 -2.7842 -4.1921 -1.3713 -5.2931 1.0514 -6.6871 -5.1935 1.2702 2.1348 -7.4124 2.5725 3.437 3.6559 5.0135 7.3169 -0.7952 -2.7303 -3.2083 -1.5502 0.0948 -2.1019 -2.565 -4.3167 -1.1863 -2.4387 -0.8069 -6.6317 -7.2683 -5.4787 -5.8805 -4.2034 0.4387 1.9691 -7.533 -6.8681 -8.4095 2.721 4.2492 7.9255 7.53 7.5616 -0.9322 -0.034 2.0366 -0.9776 -0.7219 -2.3459 0.7638 0.9839 -3.4964 1.1535 -0.4822 1.3342 1.1347 0.8041 -1.3095 0.0086 1.2628 -0.8506 0.4355 0.9134 0.3191 -0.2167 -1.2838 -1.0743 -2.3643 -2.5126 1.131 1.3662 0.9779 -4.4502 -3.456 -3.503 1.8393 1.9967 2.1129 0.3865 0.8962 1.4686 -2.3124 -0.5124 -0.6525 0.1786 2.2695 -1.5296 -0.533 0.5371 1.1788 -0.6445 -0.1912 0.587 0.5041 0.0572 1.1852 -0.2061 -0.6849 0.2819 0.0725 -0.4504 -0.4815 1.5751 0.0431 -0.7463 -0.6614 0.2409 -0.5485 -0.0546 0.1529 -0.0306 1.2457 -0.861 0.8312 2.1007 1.4826 -0.9831 0.682 -1.7667 0.7872 0.0459 -0.6556 -1.454 0.1706 1.977 1.9855 1.9678 0.2614 -1.1302 0.294 -1.3441 -1.0801 0.6227 -0.7922 -0.3444 1.0201 -0.6613 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 04358AA700000007 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 51.5148 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.447 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17676492764928706700 10595046 47 17846216614746226149 10906281 52 18200894919091412840 11089746 13 17489868246105742568 12236239 1 17703791375958060621 12596602 18 15430330156260386853 13533116 47 18336542699581799890 13631057 29 18341889745699206903 13673619 4 7853575720987932558 13968360 50 16558753382332801694 14251764 18 18408600357648286206 14350574 20 8430315732217604310 15183329 4 18272652324811186744 15527383 91 11314033469787888743 15716309 27 11674877796913725984 15849732 13 17312824874562268780 15927050 60 18334573542465084474 18335252 98 18201722873444606623 20157964 124 18272653419838014623 20281389 69 18333445439423920340 20567600 254 18260260837804270677 20645477 56 18333450945407937383 21033648 29 18058436777085995880 21150785 3 15410892968192464940 21236236 1 18338236068085359931 22224240 67 18259703394246875053 23035841 295 11887951051738639861 23198884 109 17132116827729589677 23402539 116 18411696612609738599 23402655 69 17918273147130692517 23559900 14 18342175596735486584 23622692 88 17312823787898613093 2838139 119 18202279195314086477 2916195 48 18410291402553505369 3009799 131 15410890760768958296 335352 9 18413392034450454076 3545911 37 18413388735003148773 4073 2 18261956366423517850 4325135 7 18201716267773940277 465052 167 7925623427631343529 5104073 3 18408040727826262074 5283156 175 13614528441654137124 5385378 56 18189338978668700379 56616090 46 18408044017892379934 59755656 215 18340211804427614302 59755656 520 18333723637541018471 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 414.56 18.12 2.33 0.96 3.04 2.19 0.21 -10.69 -1.11 0.73 0.51 0.84 0.04 0.61 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 829.128 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 245.6 Conformer RMSD 7 2012.11.26 1 Diverse Conformer ID List 6 2012.11.26 7 21 87 66 108 33 106 20 80 28 90 23 67 96 109 49 53 85 105 29 58 47 43 120 55 44 51 133 113 124 39 60 83 64 100 136 71 69 40 18 54 125 27 86 91 107 34 119 61 17 30 75 1 104 62 72 70 25 22 50 126 32 102 103 130 93 38 6 82 68 35 41 16 118 94 121 110 8 73 45 48 78 111 99 132 101 131 95 59 24 37 98 5 114 11 81 13 57 129 3 74 92 135 15 46 112 115 123 36 97 4 88 10 79 116 9 128 31 89 63 77 117 2 84 52 65 134 26 127 76 56 14 122 42 19 12 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 22 1 -0.36 10 -0.28 11 0.08 12 0.14 13 0.14 14 -0.15 15 -0.15 17 -0.15 18 -0.15 19 0.09 2 -0.43 20 0.63 21 0.28 29 0.15 3 -0.57 38 0.15 39 0.15 4 0.28 43 0.15 44 0.15 7 0.14 8 -0.29 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 13 hydrophobe 1 16 hydrophobe 1 3 acceptor 1 9 hydrophobe 6 11 14 15 17 18 19 rings 21 1 0 1 1 0 1 0 1 1