69752288 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 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 1 1 1 1 1 1 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 17 17 18 18 19 20 20 21 22 23 23 24 24 25 25 26 27 27 28 28 29 29 29 30 22 15 16 10 15 39 9 41 42 16 29 45 19 21 10 11 16 31 12 13 32 33 34 14 18 15 35 36 17 37 38 19 20 22 23 21 40 24 25 43 44 27 28 46 26 47 26 48 49 30 50 30 51 52 53 54 55 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 8 10 11 16 31 3 1 9 5 12 13 32 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 2.1781 -0.4156 -4.2873 -0.2136 1.6992 -4.7823 -1.1111 -2.4528 1.9812 -1.5919 -1.9714 1.7349 3.4391 -1.5297 0.262 -3.9259 3.8778 -1.9815 -1.1025 -1.5073 -1.5449 3.2113 4.9516 -0.6637 -1.0636 -0.6413 3.6188 5.3592 -6.2196 4.6928 -2.3994 1.2905 -1.9949 -1.5896 2.1671 2.2326 4.1139 3.5766 0.4192 -2.3179 1.8005 0.7277 -1.8179 -1.5309 -4.3985 5.4801 -0.3271 -1.0457 -0.2927 3.0989 6.1951 -6.5602 -6.6522 -6.5193 5.0097 -1.3689 3.6128 1.3436 1.9451 1.949 0.8302 -3.0964 0.9596 1.4329 1.9422 -0.4756 2.5574 0.9241 -1.2273 2.7891 1.0752 0.2762 -1.0342 -2.5516 -0.6907 -2.3372 -0.8517 0.8072 -3.2979 -1.4595 -2.7647 -1.4488 0.2102 0.8672 -0.9177 1.3268 0.6058 2.9577 1.7083 3.5066 2.3327 1.7561 0.1836 1.279 -0.4918 1.1979 2.2526 0.3159 -2.8269 0.6358 1.6862 -4.3226 -1.042 -3.3714 -2.3265 0.6238 1.8792 0.161 0.6035 -1.3824 0.3776 0.7543 -2.014 -0.8473 2.8131 0.1944 -0.9791 -0.4718 1.4665 -1.2808 -0.6138 0.4442 1.4669 0.4833 0.1438 -0.8699 0.1769 -1.8838 0.2522 1.7819 -2.0113 -0.3017 -0.5374 1.3426 2.854 2.6337 -1.4946 -1.7305 0.0597 -2.2091 0.5534 1.2751 -1.1817 -2.3511 0.7866 -0.5067 1.7113 2.2673 -1.2808 -2.7599 3.4949 2.8664 2.0308 -2.9794 1.1143 -0.1784 1.1963 3.8562 3.4643 -1.8671 -2.287 0.2924 0.772 -0.9576 -3.1382 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042855E000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 67.7872 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.778 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 107951 10 17967538951809877271 10816530 23 17270571875315478737 11578080 2 17128726096819758777 12422481 6 18054247668013029179 12596599 1 17202778106482663830 12788726 201 18340206276599632048 13004483 165 11743545562169863154 13402501 40 18272373057711248276 13726171 33 17969802949848193580 14068700 675 14836121022968301270 14787075 74 18041284271059659847 19319366 153 17968366858375222354 19930381 70 17985827029999019479 20905425 154 17758101610719270461 3027735 51 17629210311996533854 3298306 158 18043511851283770381 35225 105 18113894931824761566 3729539 64 18058173829775683023 3886686 26 12388186949076259700 404807 14 16267740017444157223 469060 322 12830058892447183370 59755656 215 18188763952169524109 6287921 2 17337893955083731146 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 578.45 9.49 3.78 2.61 2.24 0.45 -0.93 -3.09 4.91 -1.45 -1.09 0.46 1.02 1.82 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1234.795 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 320.3 Conformer RMSD 7 2012.05.21 1.6 Diverse Conformer ID List 6 2012.05.21 1 60 30 14 81 70 101 6 77 47 78 62 96 72 97 82 16 110 69 106 113 88 94 114 23 61 22 109 20 9 79 4 39 31 93 41 56 111 46 63 33 73 44 5 24 112 115 48 25 74 91 58 104 15 53 19 85 102 45 89 100 86 75 99 32 71 3 98 66 49 67 108 105 37 7 21 36 27 68 50 80 107 103 65 42 34 13 38 64 43 2 87 10 51 11 28 40 84 12 8 35 55 57 18 90 92 29 83 59 52 95 54 76 17 26 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 43 1 -0.19 10 0.3 11 -0.14 12 0.06 13 0.14 15 0.57 16 0.57 17 -0.14 18 -0.15 19 0.31 2 -0.57 20 -0.15 21 0.16 22 0.19 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.3 3 -0.57 30 -0.15 39 0.37 4 -0.73 40 0.15 41 0.36 42 0.36 43 0.15 44 0.15 45 0.37 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.99 50 0.15 51 0.15 55 0.15 6 -0.73 7 -0.62 8 0.2 9 0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 cation 1 5 donor 1 6 donor 1 7 acceptor 6 14 19 20 24 25 26 rings 6 17 22 23 27 28 30 rings 6 7 11 14 18 19 21 rings 30 2 1 1 0 0 0 0 1 4