60160213 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 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 8 8 8 8 8 8 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 5 6 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 12 13 13 13 14 14 15 16 16 16 17 17 17 18 18 18 19 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 29 30 30 30 31 31 31 32 32 33 33 34 34 34 35 35 36 36 37 39 39 39 40 40 40 14 17 21 34 20 21 28 29 37 38 39 38 15 20 24 28 30 31 32 33 38 13 14 15 21 16 41 42 23 43 19 20 22 44 18 19 45 25 26 27 46 28 47 48 49 50 51 29 52 53 54 55 56 57 58 59 60 61 62 35 32 63 64 33 65 66 67 68 69 70 71 72 73 36 74 37 75 76 40 77 78 79 80 81 1 1 1 1 2 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 12 13 15 14 21 2 1 14 1 12 23 43 1 1 16 13 20 22 44 1 1 17 1 18 19 45 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 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 -4.3905 -1.4157 0.4061 -1.1149 2.1171 -2.9894 7.3298 6.7738 -1.4645 3.279 5.5979 -2.3436 -1.6451 -3.7593 -2.4558 -0.3402 -4.6674 -4.9672 -3.5447 -0.442 -1.5526 0.8576 -3.779 -1.5117 -3.7206 -5.3646 -6.1254 2.1343 -2.3569 3.2879 4.5603 4.692 5.4094 -0.6837 -2.6441 -3.5085 -3.688 6.5864 8.3646 9.0792 -2.3229 -1.4482 -4.369 -0.1708 -5.5564 -3.7138 0.7932 0.8772 -4.8034 -3.1412 -3.5779 -0.4961 -1.8237 -3.3976 -2.8757 -3.9386 -6.1515 -4.5214 -5.7554 -7.0213 -5.8686 -6.3921 2.841 2.6636 5.0742 4.3968 4.662 5.1165 6.3869 4.9241 -0.6492 -1.1884 0.34 -2.2809 -3.9461 -4.252 9.075 7.9222 9.511 8.3776 9.8783 -1.9347 -3.2736 2.0279 -1.888 0.358 4.1814 0.636 -1.3864 1.1336 -0.5109 -0.5683 -1.1157 -0.8186 -1.7141 0.1438 -0.0466 -0.7172 -1.084 0.2858 1.1325 -2.1139 -0.9071 -3.0472 2.2866 -1.7106 0.1772 -2.0965 -0.2904 3.4 -1.2881 0.0477 -1.7131 0.4973 -4.311 3.8218 4.9339 5.1123 -0.5131 0.7789 2.0941 -0.209 -1.7247 -1.0044 0.3933 -0.2699 1.2054 -1.9096 -0.9998 -3.2232 -3.0688 -3.9061 2.6819 1.9818 -2.6163 -1.0159 -2.0049 0.7392 0.8507 -0.0943 -1.6967 -3.0421 -2.3335 -0.6538 -2.1795 -0.7411 0.8851 -2.2369 -2.4048 0.8479 1.33 -5.1782 -4.598 -3.9813 3.3891 5.5307 5.8177 -0.0496 0.7655 2.1301 2.9315 2.2362 0.1159 -0.7893 -1.2214 1.0345 -3.2385 1.1093 1.2278 2.1451 -0.1666 -1.422 0.3142 -0.9038 -2.2303 -1.1514 -0.0611 -2.0739 0.8116 2.2596 0.727 -1.1244 -0.0855 -1.672 -1.8973 0.7428 2.9097 3.0475 2.3143 -2.1897 0.1949 -0.1761 -1.8579 0.2392 -0.6747 -0.1288 -1.0825 -0.9442 0.4081 1.3004 2.2076 1.9817 -2.8462 -2.8139 -1.7295 -3.0661 0.3471 1.2727 -2.1093 -0.5849 -2.2518 -2.7829 -1.2496 0.8724 1.7479 2.3856 2.9559 3.9437 2.5319 3.2306 4.0358 1.826 1.8245 3.3508 0.5987 -0.2953 -2.4204 -2.5441 1.2002 -0.4984 -1.0226 -0.1514 -0.7933 0.7986 0.073 -2.0036 -1.7313 1.0007 2.1113 3.2099 0.976 2.0563 2.7146 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0395F8D500000007 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 100.9183 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 55.847 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 18042977480174884373 10290309 65 18059582321878143734 10369192 42 16128374939112798406 10930396 42 18341606049158423849 11399510 152 18338227186076778786 11578080 2 15913061901656148119 12422481 6 17985858997920397529 12788726 201 18120969241383286597 13540713 4 17912106965868892935 14705955 166 18343013394114616040 15131766 46 15123504775013716336 15950262 2 14762971562661246875 16114785 44 18342729681433186911 18603816 31 14345797128255637385 21033648 29 18058738974525964029 21223535 225 13973959914335543754 376196 1 17403180296988164301 3886686 26 17611194758246916147 392239 28 18340481274870810934 4258327 124 12679461967614750153 484985 159 16443062768816031519 5080951 261 18114733859344889773 5718773 13 15502370154286424874 6086070 43 18263930011903429031 9896288 288 18263093123348256171 9981440 41 18124319294768399893 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 761.28 17.89 5.24 2.95 48.93 6.62 0.69 1.99 17.73 -9.12 -0.34 -0.07 -0.74 1.73 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1607.877 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 424.1 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 7 9 17 55 68 66 57 37 76 104 46 51 91 56 93 90 70 99 94 77 85 20 87 26 28 25 52 19 95 29 63 32 101 45 74 75 61 73 6 64 79 44 10 88 49 48 27 86 18 80 89 12 58 84 30 34 83 100 42 81 67 96 78 23 92 8 71 53 50 11 39 5 97 41 14 16 38 69 36 65 40 82 98 21 47 60 103 72 13 22 102 3 54 59 1 62 35 24 31 33 15 2 4 43 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 37 1 -0.56 10 -0.66 11 -0.66 12 0.2 14 0.28 15 -0.03 16 0.06 17 0.42 19 -0.29 2 -0.43 20 0.57 21 0.66 22 0.06 24 0.48 28 0.57 29 -0.04 3 -0.57 30 0.3 31 0.3 32 0.3 33 0.3 34 0.28 35 -0.15 36 -0.15 37 -0.01 38 0.78 39 0.28 4 -0.57 46 0.15 5 -0.57 6 -0.28 7 -0.43 74 0.15 75 0.15 76 0.15 8 -0.57 9 -0.47 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 13.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 1 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 acceptor 4 18 25 26 27 hydrophobe 5 6 29 35 36 37 rings 6 1 12 14 15 17 19 rings 6 10 11 30 31 32 33 rings 6 9 12 13 15 16 20 rings 40 4 4 0 0 0 0 0 1 2