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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 0.9872 4.6632 -5.3694 0.6051 1.602 -3.2609 2.4448 -0.474 0.3737 0.482 -1.2417 -1.4951 2.5945 1.8474 -2.3722 -2.5945 3.1032 0.244 1.8052 3.4374 4.4268 1.4921 4.9204 3.4701 -0.9037 -4.6423 1.6473 -0.7642 -5.2573 0.4946 -6.7595 -7.4289 1.9225 0.7077 -0.2212 -0.5517 -1.6846 -1.9861 -0.9822 3.2234 -1.9786 -2.9088 -3.3139 -2.1893 3.1418 3.1755 3.0663 4.3411 5.0191 3.4381 5.4224 5.5385 3.7384 2.9706 -1.901 2.6531 -1.6552 -5.0448 -4.8131 5.205 -7.2166 -6.983 -7.0315 -8.5077 -7.2669 2.5175 2.4196 1.8239 3.9384 0.0064 0.7451 -6.2727 1.7738 1.2743 -1.8171 0.3356 1.5585 -0.8163 0.7027 -0.0277 0.6712 -0.618 1.7102 1.0218 3.1734 -2.2038 3.0085 4.5843 3.2387 -2.8013 4.246 0.7218 -3.0188 1.1137 -4.1625 -4.3813 1.4139 -4.9443 1.194 1.4209 -6.7896 1.3878 2.4749 1.0897 -0.2069 -0.9785 -0.1763 0.7499 2.6938 1.8465 0.6789 1.9738 2.4482 4.7771 5.4102 3.6737 2.3225 -1.9574 3.7786 5.066 1.7465 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79837 15 18050557740547844425 86090 222 17388283177399942531 9658208 31 18267037235045434076 9777508 108 18122347053621630624 9896288 288 15817350144697152523 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 640.7 10.86 8.91 1.53 19.79 17.26 -0.19 -16.45 4.13 -9.69 5.34 0.74 -0.94 0.79 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1373.435 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 351.8 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 25 33 31 5 22 18 21 12 19 24 28 13 10 20 29 9 6 7 30 8 17 11 14 27 26 4 15 23 16 34 3 2 32 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 30 1 -0.57 10 -0.18 13 0.48 14 -0.33 15 0.3 16 0.3 17 0.05 19 0.58 2 -0.68 22 -0.15 24 0.28 25 -0.15 26 0.57 27 -0.15 28 -0.15 29 0.06 3 -0.57 30 0.08 33 0.28 4 -0.36 5 -0.66 50 0.27 55 0.15 56 0.15 57 0.15 6 -0.66 60 0.4 7 0.03 8 0.18 9 0.3 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 9.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 13 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 32 hydrophobe 1 4 acceptor 1 7 cation 1 7 donor 4 17 20 21 23 rings 5 7 10 14 18 22 rings 6 18 22 25 27 28 30 rings 6 5 8 9 10 13 14 rings 6 6 8 11 12 15 16 rings 33 1 1 0 0 0 0 0 1 1