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1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 10 13 14 15 23 1 1 12 1 11 19 41 1 1 13 1 10 24 42 1 1 18 14 22 25 49 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 82 83 3.4863 0.7446 -2.2377 0.6359 0.0955 -4.1427 -4.1513 -0.0082 -4.3058 1.1166 4.4005 3.6628 2.5136 0.0485 1.1674 3.6232 5.6976 -1.3061 2.3661 4.6809 6.0146 -1.2196 0.8043 2.6281 -2.1398 0.0222 -3.6256 0.4309 0.4552 1.0986 -5.7373 1.1788 0.5542 -6.1447 -5.5696 -3.5696 -2.0558 -1.3628 0.1502 4.6272 4.2904 2.7812 0.3909 -0.091 3.1944 2.8133 6.5054 5.5782 -1.8397 2.4874 4.717 4.4588 6.4955 6.7028 3.5372 1.8018 2.7956 -1.8615 -1.9738 -0.9854 0.6453 0.4352 1.2364 -0.525 -3.7902 1.481 -6.2086 -6.0715 1.6349 0.3631 -7.2377 -5.7955 -5.8694 -5.9541 -3.8582 -3.9314 -1.7867 -1.7067 -1.6493 -1.6873 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2.6779 -1.0219 -3.2139 -2.1468 -1.0926 -2.2099 4.0686 4.219 3.2086 0.7807 2.5274 -1.7151 -2.0306 2.7855 1.2079 1.378 0.3777 -2.8337 1.6293 0.5031 -1.3428 1.0248 -0.5115 -0.2196 -2.5727 -2.0388 -3.6923 -2.6142 -1.5565 -2.5935 -4.6197 -3.5559 -2.5462 -4.304 -3.5392 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0395F82F0000000D Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 77.455 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 60.921 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10032420 55 17240479221616174409 11331351 85 18199764560935255817 11513181 2 16447871156608311647 12058002 1 17838028753212069762 12156800 1 16606619238343022159 12160290 23 17904183855078359144 12788726 201 17827344489171248569 13383668 90 17544231215040448598 13642711 20 18041266777051149918 13782708 43 18059016064916104346 13911987 19 17895210895376397642 14289585 56 18339920416107351837 14918310 93 17481454598383220135 15439362 3 18046078317518704185 17974551 9 15553584340023443526 20775438 99 17906450283434343647 21133410 90 17458352965566711644 4353968 344 18118693106950157126 5081480 168 17968927704253305981 550186 83 18268968956457837407 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 751.55 10.31 5.42 3.72 5.19 10.49 0.56 -8.48 3.21 -3.03 3.05 0.66 -3.04 -0.73 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1571.654 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 422.6 Conformer RMSD 7 2012.05.21 1.4 Diverse Conformer ID List 6 2012.05.21 13 76 44 27 80 20 2 48 63 43 68 25 12 85 23 87 1 8 52 75 53 4 73 62 50 5 77 26 86 24 71 45 19 56 21 67 69 82 32 40 41 66 31 64 30 18 47 42 72 15 54 29 35 34 74 58 84 88 61 6 81 16 57 78 38 51 28 7 79 55 49 14 83 11 22 59 33 60 10 70 36 46 17 39 9 65 37 3 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 33 1 -0.56 10 0.2 12 0.42 13 0.28 15 -0.03 18 0.06 19 -0.29 2 -0.43 22 0.57 23 0.66 25 0.06 26 0.48 27 0.57 28 -0.04 29 0.28 3 -0.57 30 -0.15 31 0.3 32 -0.15 33 -0.01 35 0.28 36 0.28 4 -0.57 5 -0.28 50 0.15 6 -0.57 65 0.37 66 0.15 69 0.15 7 -0.56 70 0.15 8 -0.47 9 -0.73 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 17.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 12 1 1 acceptor 1 3 acceptor 1 39 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 donor 5 11 16 17 20 21 rings 5 5 28 30 32 33 rings 6 1 10 12 13 15 19 rings 6 8 10 14 15 18 22 rings 39 4 4 0 0 0 0 0 1 4