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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 -3.7573 -4.2452 -1.283 -0.3104 -2.7355 0.9276 1.7469 -1.3017 -0.6941 -2.869 -1.6022 -1.1971 -5.0901 0.556 -1.2702 -1.4106 -4.4619 -5.9914 -5.8918 1.5972 0.0075 2.07 3.0772 3.5773 2.1317 2.7288 3.5368 0.4454 4.9766 4.8144 3.6116 3.1391 2.3348 2.8328 -0.8287 -2.9594 -3.6974 -0.202 -1.8364 -1.98 -0.6583 -2.3996 -5.2757 -3.8311 -3.9703 -6.754 -5.4809 -6.5315 -6.7159 -5.2633 -6.3253 1.6616 1.7727 1.7385 2.6106 3.1717 3.4423 5.4715 5.5585 5.6311 -1.3981 4.3888 3.5526 2.3203 3.1619 1.5848 3.2954 3.5777 2.015 1.7267 1.5488 3.6863 -5.494 0.5248 -2.3263 -4.87 0.7626 -0.605 -0.8674 -1.5473 1.5402 1.2371 -1.0258 -2.8841 3.026 0.621 0.2158 2.4886 -0.1298 -3.2173 0.8648 1.7308 2.7818 -0.2585 3.3905 4.6149 -4.6025 4.3262 3.3019 1.6021 0.6073 -6.1903 -6.5798 1.3053 -0.8949 -1.4112 1.4465 1.1363 -3.6143 3.4344 3.2807 0.4182 1.3394 -0.3479 -0.1574 -0.6539 0.678 2.2416 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18113608010608155928 6034566 193 18262520428594283181 6058803 2 17610323215573635848 6700243 42 16754986800460842740 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 671 10.2 9.23 1.87 3.58 21.52 0.43 -16.58 -2.67 -6.28 -3.27 -1.28 -1.67 -2.54 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1422.76 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 379 Conformer RMSD 7 2011.09.13 1 Diverse Conformer ID List 6 2012.02.08 1 8 7 10 12 13 2 14 11 3 4 5 6 9 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 35 1 0.37 10 0.41 11 -0.14 13 0.19 14 0.31 15 -0.15 16 0.28 2 -0.5 21 0.4 22 -0.15 23 0.03 24 -0.17 25 -0.15 26 0.14 28 0.54 29 0.14 3 -0.68 30 -0.29 31 -0.15 32 -0.15 33 0.3 4 -0.57 40 0.15 5 -0.6 52 0.15 53 0.15 6 -0.62 60 0.15 61 0.4 62 0.15 63 0.15 64 0.37 7 -0.73 8 0.41 9 -0.14 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 10 1 3 acceptor 1 3 donor 1 4 acceptor 1 6 acceptor 1 7 donor 4 13 17 18 19 hydrophobe 5 24 26 27 29 30 rings 5 5 8 9 10 11 rings 6 20 22 23 25 31 32 rings 6 6 9 11 14 15 21 rings 34 2 2 0 0 0 0 0 1 2