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1 1 1 1 1 1 19 1 21 20 41 2 1 20 6 22 19 42 2 1 21 7 24 19 43 2 1 22 2 20 3 44 2 1 23 2 27 29 45 1 1 24 3 21 34 46 1 1 25 1 4 26 47 1 1 26 17 25 28 48 1 1 27 8 23 30 49 1 1 28 9 31 26 50 2 1 29 5 23 35 51 1 1 30 18 33 27 52 2 1 31 10 28 32 53 1 1 32 4 31 36 54 1 1 33 5 11 30 55 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 2.7703 -1.9052 -1.1602 4.2691 -5.1759 0.7386 1.132 -3.5507 6.8066 6.043 -7.3427 -1.6523 -3.7571 3.7428 5.4213 -6.1216 4.7919 -6.329 1.5683 0.4544 1.1924 -0.8941 -3.1976 -0.1789 3.9205 5.1095 -4.0479 5.5761 -3.8448 -5.5178 5.8112 4.609 -6.029 -0.6492 -3.0889 4.8916 4.9768 -6.5584 4.5889 -7.4129 1.7123 0.4138 1.9587 -0.9082 -3.1486 -0.141 3.7256 5.94 -3.9466 4.8595 -3.8862 -5.614 6.7186 3.7337 -6.0936 -1.0771 0.1698 -3.0771 -2.061 4.3621 5.7234 5.1218 0.7788 -6.6891 1.0764 -3.6081 7.4576 5.2314 -7.7937 -1.9345 -3.2611 3.945 5.2573 4.6671 3.5569 -8.2808 -7.7669 -6.8214 0.0159 -1.0009 0.902 -1.4117 -2.1326 -2.0384 2.2604 1.3568 0.4682 -2.2721 -1.3499 2.8698 -4.4185 -4.0909 2.9592 2.8518 2.0258 0.709 0.0392 -0.6433 1.4802 -0.4736 -0.8906 1.5081 -0.06 0.6499 0.0207 -0.1043 -2.2714 0.0135 -1.5828 -2.1896 -1.4175 2.9268 -3.1722 -3.6085 3.0637 2.0719 4.3964 2.5393 -0.5357 -0.2524 1.9309 -1.0439 -0.4409 0.9361 0.4411 0.6572 -0.275 0.0043 -2.7797 0.561 -1.6847 -2.2344 -1.9525 3.4079 3.5385 -2.7398 -3.3455 2.2261 -3.6177 -4.2783 -2.4069 0.1749 3.1959 1.6326 0.3864 -2.218 -2.1785 3.7835 -4.9743 -4.9924 4.6443 5.1716 4.3606 1.8846 3.5554 2.5339 -0.302 -0.4853 0.6427 0.8466 0.7388 -0.4344 -0.3865 -0.6836 -1.8123 -2.2655 0.4001 2.7906 1.2822 0.8523 1.6149 -0.4453 -0.4228 -1.3302 0.4629 -0.3305 0.8092 0.373 0.1049 1.4932 0.5382 -0.1167 -0.7831 -1.3645 0.2385 -0.3525 -1.0395 -0.3063 -0.1534 1.7921 1.21 0.1802 0.4747 -1.2877 -0.1076 -2.4354 1.3896 -1.3538 1.4492 1.3118 1.1078 2.43 1.4948 0.6031 -1.8346 -2.1874 -0.7345 0.5953 -0.4319 -0.9677 -1.1097 0.9065 2.1833 2.216 0.8776 -1.3216 0.8924 -0.6539 0.4646 -2.1162 -0.1286 0.2471 -1.0946 -2.7986 0.1652 2.9667 1.9072 1.1555 -0.9368 0.6596 -0.4682 -2.5561 -2.2403 -3.355 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 04367EDE00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 102.7952 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 152.473 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10835480 77 18410003351607467717 11007060 377 18187927313888012251 11135609 187 18261398875399500620 117089 54 17700154122927805334 12128747 34 18338231678206290093 12788726 201 18059010558472223019 13782708 43 18340202003455338511 13811026 1 18411976962062378864 15183329 4 18337952290515276069 15361156 5 17970358216010137715 16067689 134 17693384334929114441 19304144 158 18048309235301687820 19958102 18 18262512590115067525 21279426 13 18411696569871107405 21703447 108 18201716254836706808 23559900 14 18409445920655165411 25269216 80 16589161604612621147 3004659 81 18408604760438241894 4073 2 18189054351112076282 4144715 1 18188495782489208649 42767 28 18409454674194290210 4874694 18 18337938082368146585 5265222 85 18114468941620111299 6376802 90 18188487007633717859 6698420 124 18341055130299935833 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 719.31 20.18 5.1 1.68 11.78 0.45 -0.03 -1.82 -9.8 -2.5 1.58 0.36 -0.89 3.86 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1478.174 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 404.4 Conformer RMSD 7 2012.11.26 1.2 Diverse Conformer ID List 6 2012.11.26 1 18 12 16 15 22 19 6 14 4 7 20 13 17 21 10 5 11 8 9 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 51 1 -0.56 10 -0.68 11 -0.68 12 -0.68 13 -0.68 14 -0.68 15 -0.57 16 -0.57 17 -0.73 18 -0.73 19 0.28 2 -0.56 20 0.28 21 0.28 22 0.56 23 0.28 24 0.28 25 0.56 26 0.3 27 0.28 28 0.28 29 0.28 3 -0.56 30 0.3 31 0.28 32 0.28 33 0.56 34 0.28 35 0.28 36 0.28 37 0.57 38 0.57 39 0.06 4 -0.56 40 0.06 5 -0.56 6 -0.68 60 0.37 63 0.4 64 0.37 65 0.4 66 0.4 67 0.4 68 0.4 69 0.4 7 -0.68 70 0.4 71 0.4 72 0.4 8 -0.68 9 -0.68 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 14.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 30 1 1 acceptor 1 10 acceptor 1 10 donor 1 11 acceptor 1 11 donor 1 12 acceptor 1 12 donor 1 13 acceptor 1 13 donor 1 14 acceptor 1 14 donor 1 15 acceptor 1 16 acceptor 1 17 donor 1 18 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 6 3 19 20 21 22 24 rings 6 4 25 26 28 31 32 rings 6 5 23 27 29 30 33 rings 40 15 15 0 0 0 0 0 1 4