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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 1.4001 -6.6822 5.7787 4.4764 8.1519 8.1213 -0.5041 -6.9548 9.3863 9.3183 10.5128 9.6476 7.6164 6.2852 1.6366 0.1519 4.4117 3.7646 2.377 -1.8758 2.2838 3.6713 -4.6398 -6.0689 -2.7052 -2.4286 -8.2873 -8.2321 -4.0871 -3.8104 -9.5075 -10.6905 -9.4426 -10.6608 4.1721 -12.0025 5.4162 10.2197 8.4566 9.2395 11.4908 10.5164 10.4389 10.5961 8.8497 9.6881 7.5891 5.597 6.4324 -0.191 -0.1109 1.8765 0.0624 4.1783 -2.319 -1.7935 -4.7129 -4.1768 -9.5265 -9.4307 -11.5846 3.8282 3.3793 -12.7822 -11.9441 -12.3066 5.7826 6.222 5.2153 1.1307 -1.7797 1.1492 1.6898 0.3664 -1.6074 0.438 0.7024 -2.1386 -2.3114 -1.1638 -3.4949 -0.3926 -0.0875 1.5694 1.7245 1.2896 1.5606 1.7004 0.2708 1.2986 1.1587 -0.0662 -0.2405 1.3808 -1.0078 -1.1604 0.1901 1.2122 -1.1763 -1.822 -1.095 0.9014 0.2491 0.7786 -1.7723 0.5553 -2.811 -2.9246 -1.3623 -1.5889 -0.947 -0.2074 -3.929 -4.2095 -3.3985 -2.1534 -0.9099 -0.0397 2.3894 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17902224513386371850 439807 62 18413671318603472970 4874694 18 15411176642567043485 5028188 123 12251907006373510857 57591035 28 14201408167034657822 57828716 72 16371015131873188966 9937071 3 17703791414212131986 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 734.61 45.55 2.47 1.98 38.79 1.43 -1.56 36.44 -2.04 -4.26 0.38 -5.84 -0.72 -1.93 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1554.58 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 414.9 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 21 15 16 32 45 53 35 55 60 59 14 26 9 40 54 48 46 6 28 33 44 12 49 24 43 2 61 37 34 51 39 57 5 62 30 23 42 38 56 11 58 4 31 8 52 27 7 20 13 18 36 50 17 47 41 19 3 25 10 29 22 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 44 1 -0.18 13 0.57 14 0.34 15 -0.14 16 0.51 17 0.08 18 0.08 19 -0.15 2 -0.08 20 0.1 21 0.18 22 -0.15 23 0.05 24 0.33 25 -0.15 26 -0.15 27 0.04 28 0.23 29 -0.15 3 -0.36 30 -0.15 31 -0.15 32 -0.14 33 -0.15 34 -0.15 35 0.28 36 0.14 4 -0.36 47 0.37 5 -0.57 52 0.15 53 0.4 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.73 60 0.15 61 0.15 7 -0.87 8 -0.57 9 0.3 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 11 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 12 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 cation 1 7 donor 1 8 acceptor 4 9 10 11 12 hydrophobe 5 2 8 24 27 28 rings 6 15 17 18 19 21 22 rings 6 20 23 25 26 29 30 rings 6 27 28 31 32 33 34 rings 37 0 0 0 0 0 0 0 1 6