68070506 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 8 8 8 8 8 8 7 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 2 2 3 3 4 4 5 5 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 15 15 15 16 16 17 17 18 18 18 19 19 19 20 20 20 21 22 22 23 23 24 27 27 27 28 28 28 13 15 26 21 26 24 27 25 28 26 11 12 13 9 10 29 30 11 31 32 12 33 34 35 36 37 38 14 16 39 18 19 20 17 40 21 22 41 42 43 44 45 46 47 48 49 23 24 50 25 51 25 52 53 54 55 56 57 2 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 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 14 13 39 16 40 17 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 -2.4307 2.5198 1.8732 1.0213 3.5081 2.5201 -4.0829 -6.5181 -5.377 -5.9862 -4.5347 -5.1539 -2.7729 -1.7166 2.9876 -0.7207 0.3963 1.9538 4.3324 3.1447 1.6449 0.1906 2.6879 1.2337 2.4824 2.3281 -0.2833 4.7522 -7.2418 -7.0493 -5.779 -4.7359 -5.368 -6.8205 -3.6902 -5.1279 -5.7813 -4.7459 -1.8067 -0.7042 0.9397 1.9533 2.1399 4.2644 4.9829 4.8489 2.1911 3.8504 3.5012 -0.7981 3.6333 -0.27 -1.0398 -0.5336 4.6662 5.1767 5.4525 2.1832 2.7916 0.6716 -4.4433 -3.706 1.3052 0.5727 -0.0522 -1.0598 1.3754 -0.8248 1.5693 1.0039 -0.0234 3.8265 0.0017 -0.9586 4.0359 3.3983 5.0951 -0.5885 -2.2545 -1.5144 -3.1804 -2.8104 1.5742 -4.7405 -3.2476 -0.2272 -0.1929 -2.0788 -0.9721 1.587 2.0852 -1.5179 -1.0251 1.4558 2.5849 -0.7554 0.7775 4.0759 3.2639 4.9809 2.6562 2.9786 4.2594 5.3769 4.9331 5.938 -2.5179 -1.1651 -5.7833 -4.6718 -4.1317 -2.9703 -2.4429 -4.0879 0.75 -0.7738 -1.1619 0.7191 -0.2787 0.988 0.4495 -0.9979 -0.8881 -0.9079 0.3658 0.3553 0.6461 0.7425 0.0974 -0.1524 -0.193 1.203 0.6829 -0.7381 -0.6929 0.28 -0.7195 0.2537 -0.2462 -0.1911 1.213 -0.8049 -0.1925 -1.9457 -0.8795 -1.7743 -1.7892 -0.9176 0.3699 1.2659 1.2475 0.3726 1.5357 -0.9148 0.7884 1.9765 1.7272 1.4824 -0.0933 1.1237 -1.1992 -1.561 -0.1372 0.6367 -1.1214 1.5473 0.4238 2.0887 -1.8611 -0.1949 -0.7536 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 040EAC6A00000004 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 100.0835 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 30.451 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 17618196838965553320 10090160 65 18340200916506579805 10930396 42 18192408824836820106 12107183 9 18191572263728147024 12166972 35 18129661881232550619 12769317 202 18270959158614915417 12788726 201 17324936850315772498 13590594 115 18123477080986932392 138480 1 18267028258474211736 13955234 65 18336831901262360659 14068700 675 18056756537838575210 14849402 71 18410581686444693716 15439362 3 18411139173363745076 18681886 176 18271238301324241883 20642791 105 17689151631372733480 2132832 1 18058166112162511881 23559900 14 18337668620994822091 23845131 108 18193268813577730249 24771293 8 18200312109752566618 249057 3 18053665777174606917 283562 15 17759253899370137350 3004659 81 18268421348982223863 4058900 60 18337680835439252313 4409770 3 17328860405634936574 57124632 79 18411135882970267120 6004065 56 18410573942550587554 67856867 119 18341609304907177041 7471813 234 18128533769496905249 9981440 41 18122342647027325034 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 536.03 11.76 7.21 1.08 20.59 0.66 0.02 -5.74 -3.15 -12.29 1.22 0.1 -0.07 0.82 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1110.363 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 303.2 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 4 43 55 74 56 70 53 83 16 49 51 2 17 1 46 60 48 6 30 18 37 38 27 25 36 63 72 80 39 29 10 8 52 81 68 59 3 32 62 67 73 33 58 57 69 14 5 42 66 34 20 40 24 22 23 13 15 77 79 50 35 26 47 41 11 9 21 31 54 61 71 45 64 44 76 28 86 19 85 75 84 65 12 82 78 7 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 26 1 -0.57 11 0.3 12 0.3 13 0.62 14 -0.14 15 0.28 16 -0.18 17 0.03 2 -0.43 21 0.08 22 -0.15 23 -0.15 24 0.08 25 0.08 26 0.87 27 0.28 28 0.28 3 -0.23 39 0.15 4 -0.36 40 0.15 5 -0.36 50 0.15 51 0.15 6 -0.57 7 -0.66 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 10.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 6 1 1 acceptor 1 4 acceptor 1 5 acceptor 4 15 18 19 20 hydrophobe 6 17 21 22 23 24 25 rings 6 7 8 9 10 11 12 rings 28 0 0 0 1 1 0 0 1 1