71230510 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 82 83 84 85 86 87 88 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 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 1 1 1 1 2 2 3 4 5 5 6 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 12 13 13 13 14 14 15 15 16 16 16 16 17 17 18 18 18 19 19 19 20 20 21 22 22 23 23 23 24 24 24 25 26 27 27 28 29 30 30 30 31 31 32 32 33 33 33 34 34 35 35 35 36 37 37 38 38 39 39 40 42 42 42 43 43 43 20 33 22 68 25 26 32 41 34 42 36 41 15 17 51 28 36 73 41 87 88 13 14 15 44 14 45 46 47 48 49 50 18 19 24 52 21 25 20 53 54 21 55 56 22 57 26 23 58 27 30 59 60 61 62 29 28 31 63 29 67 64 65 66 32 35 34 69 70 71 72 37 74 75 76 77 38 39 78 40 43 40 79 80 81 82 83 84 85 86 1 1 1 1 2 2 1 1 1 1 2 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 16 18 19 24 52 3 1 20 1 18 22 57 1 1 22 2 20 23 58 1 1 23 22 27 30 59 3 1 32 5 31 34 69 1 1 34 6 37 32 74 2 1 27 23 63 31 35 32 2 1 37 34 78 39 40 79 1 1 38 36 43 40 80 39 2 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 82 83 84 85 86 87 88 -1.1763 0.526 -4.1011 -0.5874 5.153 6.005 0.5014 3.68 -5.0147 0.3288 5.7676 -7.3257 -8.3864 -8.0002 -5.9017 -3.5795 -3.6877 -2.6659 -3.0766 -1.4802 -2.7703 -0.1857 0.8027 -3.9688 -3.2936 -1.387 1.9352 -0.9892 -1.8972 0.1791 3.2617 4.1947 -2.0687 4.8837 3.9047 0.9796 5.3444 2.418 4.602 3.1978 4.7671 6.303 2.8085 -7.5741 -9.3486 -8.0926 -7.4448 -8.7023 -5.6994 -5.7566 -5.4435 -4.5144 -2.3157 -3.3267 -3.7929 -2.1925 -1.7757 -0.4288 1.2012 -3.1368 -4.7946 -4.3031 1.6031 -0.31 0.9432 -0.5561 -1.6748 -0.0152 3.5913 -1.7852 -1.9773 -3.1089 0.8688 4.156 4.5351 3.1873 4.528 6.3779 5.0937 2.7421 6.5551 5.4668 7.1714 2.7621 3.8165 2.122 5.654 6.6513 -4.0641 -3.6533 3.1644 0.4883 -1.4047 -0.2973 4.7108 -1.5085 0.9186 2.6745 -2.4636 0.8843 0.1125 -0.278 0.7526 -1.986 1.2233 -2.3918 -0.8259 -3.3354 0.5018 -2.6596 -2.1336 -3.1803 2.495 1.0437 -1.386 2.294 2.9511 -1.1892 -1.6311 -0.6715 -5.1503 0.3125 -2.7733 3.7996 1.5691 3.8771 2.6625 2.8181 -1.7666 0.3377 5.1587 1.8819 0.5894 -0.5473 -1.1988 -0.0633 1.5129 -0.2255 1.3138 -1.6523 -1.4857 -2.8466 -0.6375 -1.1909 -4.069 -1.8658 -2.9951 -3.5109 -2.9086 -4.0252 -0.514 -0.335 -0.7924 -1.7057 3.8656 -3.8663 -0.06 -5.6709 -5.8632 -4.8354 2.043 0.585 -3.3615 -3.4699 -2.3981 1.5811 3.4834 1.9784 1.393 0.238 -0.163 5.9892 5.1371 5.3762 -2.8113 -2.6527 1.7334 -0.7173 1.4068 -1.5259 -1.0084 1.3596 0.9125 -2.7745 0.2288 -0.2486 -2.8998 -0.46 -1.1889 0.2077 -0.8908 -0.3634 0.0963 0.8188 -1.2597 0.5369 -0.578 0.0469 1.1231 -1.2432 0.7664 -0.775 0.445 -0.0681 0.6557 2.1516 0.4809 -0.2486 1.9084 0.72 1.2192 0.2443 0.0242 -0.1834 -0.2237 0.1001 -2.269 2.5929 -0.8534 -0.1185 -1.3307 -1.9959 0.3374 1.004 -1.6549 -1.3568 1.063 0.1039 1.3201 1.5655 -2.0686 -1.7937 -0.2211 -0.6599 1.6667 -1.873 -1.9101 -0.6322 -0.1191 1.6733 2.8309 2.7753 1.1912 -1.4968 -0.9346 2.828 1.0824 2.015 -0.837 1.4965 0.5448 1.6565 2.0361 -0.3187 -0.737 0.6197 2.4523 3.2923 3.0304 -0.1413 -1.2737 -1.6789 -3.846 -2.4388 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 043EE42E00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 127.6109 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 65.978 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10864689 126 18264210197023114727 1100329 8 18410006655054100499 11513181 2 18129668620379292246 11828532 37 18336842938885868798 12925494 130 18264200495003236097 1361 2 18408885105295371721 14725015 67 18261660494584796344 15001296 14 18335979861091715141 15320467 1 18409164398597422824 15927050 60 18193552505554468899 15968369 153 18201435943088926417 16067689 134 18195817267506152797 16067689 302 18051131690883643583 16112460 7 18342185470796988425 19301679 30 17395582052890751971 19319366 153 17531239513709702075 20764821 26 18335149708707101688 27425 322 16661207099411209881 3383291 50 18410293614757231315 3633792 109 18336536145968407133 437795 51 18260828220327601701 437795 70 18198360489376866558 463206 1 18409729599314615568 5265222 85 17253724179024061669 6036956 94 17179968943427801429 9961470 85 18266734873732765121 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 823.02 16.46 6.68 1.93 14.63 1.4 0.52 1.41 3.01 -2.03 -1.47 -2.57 -1.68 1.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1686.928 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 471.3 Conformer RMSD 7 2012.11.26 1.2 Diverse Conformer ID List 6 2012.11.26 1 34 33 10 22 18 32 23 14 13 35 24 2 29 31 25 9 21 28 11 16 6 7 8 20 17 19 5 4 30 15 12 26 3 27 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 54 1 -0.56 10 -0.54 11 -0.8 12 -0.19 13 -0.2 14 -0.2 15 0.46 17 0.11 19 0.14 2 -0.68 20 0.28 21 -0.12 22 0.28 23 0.14 25 0.54 26 0.54 27 -0.29 28 0.12 29 -0.14 3 -0.57 31 -0.28 32 0.42 33 0.28 34 0.42 35 0.14 36 0.62 37 -0.29 38 -0.12 39 -0.15 4 -0.57 40 -0.15 41 0.78 42 0.28 43 0.14 44 0.1 45 0.1 46 0.1 47 0.1 48 0.1 5 -0.43 51 0.4 6 -0.56 63 0.15 67 0.15 68 0.4 7 -0.57 73 0.37 78 0.15 79 0.15 8 -0.57 80 0.15 87 0.37 88 0.37 9 -0.87 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 9.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 13 1 1 acceptor 1 10 donor 1 11 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 cation 1 9 donor 6 17 21 25 26 28 29 rings 43 6 4 2 3 3 0 0 1 824