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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 3.127 2.5258 -3.5088 1.0953 -5.1552 4.9699 1.7365 -2.9757 -6.2528 -7.5792 -6.4956 -8.0554 -7.3272 4.2838 3.2414 4.0892 1.8291 5.7072 4.7545 -3.8379 3.3221 1.1387 5.7602 0.4713 1.1776 2.2529 -1.5988 -0.9092 2.6624 0.4654 -0.9143 -6.0344 -7.4989 -8.3036 -7.0827 -5.5751 -7.8008 -9.1427 -8.0246 -6.6751 4.1767 3.6036 -5.3339 4.2942 3.0464 1.4446 1.1191 5.9157 5.8416 6.4617 4.9872 5.9447 2.9444 3.3061 5.6857 6.7894 5.5851 -3.4119 1.9 1.9176 3.3456 -1.3795 2.6978 1.6268 3.3105 0.9478 -1.4447 -2.8809 1.6824 -0.6415 0.2123 0.4264 0.9896 -1.4011 1.1841 -0.3971 0.3522 -1.5669 0.2305 -0.9766 -1.1514 -2.3022 -0.1824 -1.8653 -1.7309 1.9585 0.2392 2.5259 -0.2043 3.0941 0.6399 1.6378 -2.2988 1.33 0.4832 -4.2192 2.4958 2.3368 -0.7516 1.3967 -0.1442 -2.3396 -2.0317 1.1338 0.111 -1.7135 -0.6507 -0.6076 -3.0698 1.1363 -0.7208 0.1339 -1.1154 -2.6957 -2.2474 -2.4509 -0.9506 1.486 0.694 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16082220782474400044 3004659 81 18411411805313477603 3633792 109 18410008811455140033 3711267 37 12757965965074893631 397830 11 11023814116215640109 4093350 32 18413390938558755273 46194498 28 18410011000848971238 57359948 33 15792272827626395255 5951187 136 11819290914039101898 59682541 52 18410012122362871583 59755656 215 18040713701517952141 6669772 16 18113615733839834672 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 594.56 18.21 3.65 1.86 41.09 1.55 1.06 1.59 -8.15 -6.92 -1.45 -0.9 1.08 -0.43 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1224.78 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 339.9 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 51 74 48 67 13 55 45 70 38 16 27 17 82 22 21 60 69 59 47 42 72 53 52 81 80 61 4 75 18 41 49 25 57 73 50 19 46 63 65 2 31 44 32 14 15 84 39 8 78 66 29 24 71 83 37 86 58 6 23 3 85 35 30 36 20 9 54 26 34 5 77 28 43 64 62 33 56 7 68 11 79 76 40 12 10 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 30 1 -0.56 15 0.28 16 0.27 17 0.3 19 0.27 2 -0.36 20 0.69 21 0.28 22 0.54 24 0.09 25 0.08 26 0.3 27 0.12 28 -0.15 29 0.28 3 -0.57 30 -0.15 31 -0.15 4 -0.57 43 0.37 5 -0.73 52 0.36 58 0.37 6 -0.9 62 0.15 66 0.15 67 0.15 7 -0.66 8 -0.55 9 0.3 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 7.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 cation 1 6 donor 1 8 donor 5 9 10 11 12 13 rings 6 24 25 27 28 30 31 rings 31 3 3 0 0 0 0 0 1 3