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10 11 17 1 1 12 9 14 18 40 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 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 70 71 72 73 74 75 76 77 -2.3866 1.34 -0.4149 -3.2872 -5.2564 1.6115 -3.154 -0.396 -0.9513 -0.7739 1.0991 -0.6275 -0.0756 0.8608 1.4363 1.8951 -1.0373 -1.1338 3.0354 3.9054 -2.6335 5.3875 6.2723 -3.1216 7.7767 8.6119 -4.5612 -4.5937 10.092 -5.2973 10.9322 -6.0344 -5.9752 -6.4748 -6.0699 -0.5114 -2.036 -0.4771 -1.8568 -1.1171 -0.3341 -0.4343 1.8423 1.8732 2.9724 -0.8245 -0.7076 3.1495 3.3792 3.7942 3.5588 5.5023 5.7434 5.9377 6.1052 -2.7743 -2.9622 -2.5318 8.1102 7.9541 8.2477 8.4855 -4.6436 -5.0021 -5.1873 -4.9501 -4.7663 10.2213 10.457 10.8511 10.6128 11.9862 -6.2309 -7.0807 -5.0721 -6.5939 -6.6154 2.5554 -1.1107 3.1096 -1.021 -1.4417 0.7248 -3.046 1.6373 0.2171 2.2173 1.637 -0.377 3.5476 -0.3033 3.4114 2.4685 2.5237 -1.8187 0.7915 -0.0713 -1.888 -0.0206 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PubChem ncbi.nlm.nih.gov 2012.11.26 0442FF3400000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 41.6832 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 55.854 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10190206 1 12757146879016275022 11136131 41 17409924060830234617 12107183 9 17917161618728351755 12422481 6 18129947905112507289 12539745 222 18186518787214803742 13383668 254 15769478899400195658 14675019 173 18187087291067750261 19246450 95 17988931054588529683 21639891 77 18413102853427487408 21927370 108 18408324368188779526 25223398 141 18334014986885121237 3552219 110 18339371850769901660 5104073 3 17628368365753850363 513202 73 18333736840428247937 5372103 7 11743576348954760707 59584819 82 18188200985247717690 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 680.97 22.98 5.13 2.09 68.52 1.91 0.41 -30.43 13.16 -6.44 0.92 -2.02 0.31 0.77 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1397.055 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 388.3 Conformer RMSD 7 2012.11.26 1.4 Diverse Conformer ID List 6 2012.11.26 1 55 40 32 75 74 94 36 51 9 89 70 13 43 20 72 52 66 48 85 23 82 54 99 7 97 50 68 22 37 78 26 67 61 39 63 4 80 79 77 56 73 84 34 29 5 10 96 101 71 64 93 19 8 90 28 35 83 100 57 16 81 46 42 98 31 65 91 49 27 58 53 95 88 17 62 76 92 87 59 60 6 47 69 102 33 41 38 30 25 86 15 18 44 21 24 45 14 12 2 11 3 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 28 1 -0.43 11 -0.03 12 0.06 14 0.57 15 0.14 16 -0.29 17 0.66 18 0.06 19 0.3 2 -0.57 21 0.57 24 0.28 27 0.48 3 -0.57 30 -0.04 32 -0.15 33 -0.04 34 -0.15 35 0.18 4 -0.57 45 0.15 5 -0.28 58 0.37 6 -0.47 7 -0.73 73 0.15 74 0.15 8 0.2 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 16.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 2 acceptor 1 3 acceptor 1 31 hydrophobe 1 4 acceptor 1 5 acceptor 1 7 donor 3 20 22 23 hydrophobe 3 25 26 29 hydrophobe 5 5 30 32 33 34 rings 6 6 8 9 11 12 14 rings 6 8 10 11 13 15 16 rings 35 2 2 0 0 0 0 0 1 4