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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 -0.8534 -7.5985 -2.162 -2.9329 6.0091 1.8178 -1.2251 1.452 -3.3612 0.8667 0.5565 1.8455 1.4899 -0.2944 0.7091 -0.7028 2.7539 1.5985 2.7016 -0.819 -2.5492 3.9444 0.9926 1.5658 3.7764 5.0263 4.9419 0.3473 2.7543 -4.4439 0.317 2.7241 1.5054 -5.1552 -4.7984 5.8605 -6.2211 -5.8641 -6.5755 -0.3684 0.5222 1.4419 2.8322 0.0655 -0.8064 -1.2867 0.6922 2.4257 -0.5419 -0.197 4.045 1.3951 -0.0974 1.3513 3.66 5.9397 -3.1556 -2.2189 -0.5863 3.71 3.6493 1.4816 -4.8892 -4.2683 6.802 5.0763 5.7097 -6.7752 -6.1373 -6.2542 -0.2681 4.0944 -0.2879 2.7407 -1.9229 1.212 3.0478 1.4879 -0.0528 -1.3381 -0.9501 1.0979 0.4783 2.1971 2.4456 1.2654 -3.2752 2.5085 3.6502 0.7217 0.5155 4.3028 -4.2868 3.0302 1.027 2.2661 -4.8129 -4.6976 1.0392 -5.7498 -5.6343 -6.1606 1.9466 -0.31 4.0167 1.5052 -0.7516 0.1559 -1.8448 -1.2171 -1.3153 -0.5264 1.1728 -0.3382 2.6165 -3.361 -3.5488 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2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 750.52 12.65 9.57 2.4 20.01 18.15 -0.12 -9.61 12.87 -11.9 4.37 0.43 -0.93 3.57 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1653.898 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 407.9 Conformer RMSD 7 2012.11.26 1 Diverse Conformer ID List 6 2012.11.26 1 73 67 18 91 60 70 49 89 5 83 50 55 84 86 94 52 39 76 31 71 19 80 68 95 54 69 26 21 90 47 9 93 14 58 44 46 72 74 27 79 28 78 15 65 11 64 85 81 56 88 43 62 12 10 25 36 77 87 33 61 41 38 29 20 30 51 45 53 6 63 32 57 66 48 35 59 92 8 42 23 22 24 75 82 2 37 40 4 7 13 16 3 17 34 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 51 1 -0.19 10 0.16 11 0.21 12 0.21 13 -0.16 14 0.3 15 -0.33 16 0.48 18 0.41 19 -0.15 2 -0.19 20 0.28 21 0.69 22 -0.15 23 0.26 24 -0.14 25 -0.15 26 -0.15 27 0.08 28 -0.15 29 -0.15 3 -0.68 30 0.12 31 0.19 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 0.28 37 -0.15 38 -0.15 39 0.19 4 -0.57 5 -0.36 51 0.15 55 0.15 56 0.15 57 0.37 58 0.4 59 0.15 6 -0.69 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 68 0.15 69 0.15 7 -0.66 8 0.05 9 -0.55 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 13 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 cation 1 8 cation 1 9 donor 4 6 10 11 12 rings 5 8 13 15 17 19 rings 6 17 19 22 25 26 27 rings 6 24 28 29 31 32 33 rings 6 30 34 35 37 38 39 rings 6 7 10 13 14 15 16 rings 39 1 1 0 0 0 0 0 1 2