71308206 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 8 8 8 8 8 8 8 8 8 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 2 2 3 3 4 4 5 5 6 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 20 21 21 22 22 23 23 24 25 26 26 26 27 27 28 28 28 29 30 31 32 32 33 33 35 36 36 36 37 37 37 38 38 39 40 40 40 12 26 15 56 23 34 24 36 27 37 25 30 34 35 29 35 67 34 79 80 13 15 41 14 42 43 17 18 44 16 45 19 20 46 21 47 48 49 50 51 22 52 53 54 55 24 25 23 28 27 57 30 29 58 59 60 32 61 62 63 64 31 31 65 33 66 39 68 38 69 70 71 72 73 74 39 40 75 76 77 78 1 1 1 1 1 1 1 1 1 1 2 2 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 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 12 1 13 15 41 1 1 14 13 17 18 44 1 1 15 2 12 16 45 1 1 16 15 20 19 46 2 1 23 3 22 27 57 1 1 27 5 32 23 61 2 1 19 16 52 22 28 23 2 1 32 27 66 33 39 68 3 1 38 35 40 39 75 33 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 -1.4149 0.4763 5.4137 -6.0312 4.403 -2.1908 -5.9741 4.9374 -1.6909 -1.5796 7.0041 -0.7478 -1.6653 -3.0851 0.6213 1.7479 -3.9062 -3.0384 3.0883 1.5457 -4.0125 4.0538 4.0823 -5.0014 -2.947 -0.878 3.5743 5.262 -2.7886 -5.0082 -3.7803 3.6297 2.6444 5.709 -1.1012 -7.1012 3.7312 0.3012 1.242 0.475 -0.5824 -1.1837 -1.7897 -3.6197 0.9813 1.7418 -4.9048 -3.471 -2.4359 -4.0455 -2.6149 3.2766 1.3119 0.7254 2.4241 1.2854 3.4245 -1.5969 0.0569 -0.7494 2.554 5.4014 5.1732 6.1705 -3.7457 4.6256 -0.9597 2.9405 -7.5772 -6.7882 -7.851 4.3943 2.8145 3.506 0.9413 -0.0672 1.5177 0.077 7.4003 7.6045 -3.491 -1.1861 0.0193 -0.8389 1.1061 0.45 1.7662 -1.1079 4.2609 2.4881 -0.173 -3.1477 -2.1984 -2.728 -2.5503 -2.6612 -1.7157 -4.0675 -2.5277 -1.7965 -0.3435 -1.5856 -0.2348 0.0229 0.6392 -4.6776 0.952 -1.8999 1.8377 1.3627 2.1779 2.2526 3.1165 -0.4777 3.5828 -0.7024 1.8174 3.9366 2.9932 5.3294 -4.0554 -1.902 -1.2933 -2.8889 -3.0583 -3.699 -2.1361 -1.6348 -3.994 -4.3913 -4.8565 -3.4287 -0.7568 -2.1874 -1.8272 -0.9274 -0.2509 -5.0452 -4.5021 -5.4654 0.7173 -1.1403 -2.8616 -1.9508 3.0516 2.5414 2.0754 4.0052 0.2793 -0.8546 -1.4627 1.8596 1.299 2.8444 2.0443 5.4439 5.5989 6.0591 -0.4633 0.3518 1.7155 1.3025 -0.551 0.3048 1.9246 -2.1428 1.258 -2.501 1.0746 -0.4635 -2.1247 0.4928 -0.2952 -0.6245 0.9055 -0.157 -1.4699 -1.3666 0.5521 -1.3965 -0.8428 0.6234 -0.0821 -0.0149 -1.1928 2.2725 0.7722 1.4889 -0.3233 0.6183 0.5058 0.0077 -0.2832 -1.7857 0.2403 -0.6095 2.953 -0.1541 0.047 -0.6782 -0.0994 -1.2286 0.3094 0.3212 1.8033 -0.5225 -1.6362 -2.4744 -2.2782 -1.6509 -0.7378 1.1433 -1.1498 -2.0049 -2.0477 1.7742 -0.9507 3.0117 2.8089 1.5233 1.0903 2.2619 2.0063 0.8804 1.1442 -0.3305 -1.1583 -0.8346 -0.5099 -1.6479 -0.3707 3.8219 3.2517 2.6523 0.4851 -1.6228 -0.8597 0.035 -3.0122 -1.4976 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 044013AE00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 120.2278 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 60.91 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10439779 11 18050830411263351576 10864689 126 18197214741750961021 1100329 8 18338232786576832359 11513181 2 17908156386499859822 12788726 201 18337114471223752734 1361 2 18408322211466779665 13947930 73 17749397009180197131 14279260 333 18267582413194785926 14394314 77 18338522945487831381 14725015 67 18337095774882960376 14840074 17 17821729425348502815 15001296 14 18336540633269955073 15274700 232 16250537964977086326 15320467 1 18410289237568111385 15968369 153 18127971013202199339 15975801 100 17894910673204894948 19311894 1 18412816984920623215 19319366 153 18041842784101439643 20764821 26 18335983155267996424 22121540 332 18129648834219618688 325973 47 18121778601804618568 354706 35 16681451522281211988 392239 28 18336828568272812715 437795 70 18342189868574298694 463206 1 18410295838848787105 508706 21 18336264664615339266 86090 222 18412254034750800928 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 760.4 13.97 6.57 1.98 0.31 2.77 -0.22 -1.63 2.68 1.5 -1.51 -2.23 -0.88 -0.36 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1557.277 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 434.3 Conformer RMSD 7 2012.11.26 1 Diverse Conformer ID List 6 2012.11.26 1 7 8 9 4 3 6 5 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 45 1 -0.56 10 -0.54 11 -0.8 12 0.28 15 0.28 16 0.14 17 0.14 19 -0.29 2 -0.68 21 -0.12 22 -0.28 23 0.42 24 0.09 25 0.54 26 0.28 27 0.42 28 0.14 29 0.12 3 -0.43 30 0.54 31 -0.14 32 -0.29 33 -0.15 34 0.78 35 0.62 36 0.28 37 0.28 38 -0.12 39 -0.15 4 -0.36 40 0.14 5 -0.56 52 0.15 56 0.4 6 -0.57 65 0.15 66 0.15 67 0.37 68 0.15 7 -0.57 75 0.15 79 0.37 8 -0.57 80 0.37 9 -0.57 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 12 1 1 acceptor 1 10 donor 1 11 donor 1 2 acceptor 1 2 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 6 21 24 25 29 30 31 rings 40 6 6 0 3 2 1 0 1 470