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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 3.0488 -2.806 2.8426 -0.9681 -3.602 -0.4517 -4.4239 0.368 -4.7035 2.9258 -3.7708 -6.2889 -1.7569 -2.2502 -0.7255 0.4579 -2.9268 -0.1014 1.5851 -1.0814 -3.3308 -3.8223 1.5605 -4.0232 0.1091 0.8938 -4.8231 -2.9656 2.279 0.9643 -5.0195 2.3333 1.6779 3.3942 4.6867 5.1223 5.4646 6.3359 6.6781 7.1138 -1.1953 -0.356 -1.1984 0.8735 -2.5076 1.4973 -3.1886 -4.4304 -5.5915 -5.3667 -2.3583 -2.3207 -3.6149 -4.3233 -0.9554 2.8726 1.7321 -6.5077 -7.066 0.5415 4.5261 5.1565 6.6748 7.2855 8.059 -1.7321 1.9267 0.1555 0.3076 -0.9369 -2.4961 0.7836 -4.6423 -2.393 1.9133 3.128 -0.7383 1.6868 0.9725 0.85 0.4316 2.0754 -0.4135 -0.2592 0.3066 -0.0593 0.8823 -1.7688 -0.1398 -1.7313 -2.4698 3.4999 4.2977 -2.4771 -3.8732 -1.2106 -3.8684 -4.5657 1.257 1.5802 2.9034 0.5602 3.2067 0.8634 2.1867 2.5788 1.4616 -0.0347 1.3437 2.4 0.0658 1.4498 3.7418 2.7261 4.3818 4.1398 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4938544 92 18195522830723889432 508180 173 17254285522748871352 5171179 24 18050288064426187454 57527358 35 15839619996735107736 59444896 2 18123720245473430986 6691757 9 18058735840270099858 7399639 24 18263382363963272939 9981440 41 18333170569985338800 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 762.27 13.29 5.5 2.23 9.44 3.23 -0.17 -12.51 0.76 2.11 0.86 -0.44 0.7 2.63 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1684.099 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 405.4 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 10 4 9 8 2 3 6 5 7 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 51 1 -0.18 10 -0.57 11 -0.81 12 -0.8 14 0.48 16 0.14 17 0.33 18 -0.12 19 0.42 2 -0.68 20 0.49 21 -0.06 22 0.49 23 -0.14 24 0.03 25 0.05 26 0.03 27 0.27 28 0.27 29 0.18 3 -0.43 30 0.08 31 0.62 32 -0.15 33 -0.15 34 0.63 35 0.09 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.57 40 -0.15 47 0.4 5 -0.53 54 0.45 55 0.45 56 0.15 57 0.15 58 0.37 59 0.37 6 -0.53 60 0.45 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 7 -0.57 8 -0.53 9 -0.57 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 5.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 16 1 10 acceptor 1 11 cation 1 12 donor 1 2 acceptor 1 2 donor 1 4 acceptor 1 5 donor 1 6 donor 1 7 acceptor 1 8 donor 1 9 acceptor 6 13 14 15 16 18 20 rings 6 13 14 17 21 22 24 rings 6 16 18 19 23 25 26 rings 6 23 26 29 30 32 33 rings 6 35 36 37 38 39 40 rings 40 5 5 0 0 0 0 0 1 132