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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 -1.7904 3.175 3.6516 5.7522 -5.299 -1.1868 2 -0.6514 -0.1855 -1.1733 -0.1112 1.1184 -0.7613 0.0771 1.5266 -2.9678 -1.9267 -2.0383 -3.4183 -2.578 -1.9424 3.2385 1.7862 4.0937 -3.2693 -0.143 -3.0189 3.7325 5.5784 -4.3527 -4.2281 4.3431 6.0777 -5.1084 -0.7703 -2.1462 -0.3816 0.8075 1.6124 0.9213 2.05 -3.7319 -2.9564 -4.4641 -3.058 -1.5512 1.2604 1.4765 3.9539 -3.3954 -0.5882 0.9392 -0.4128 -2.8702 4.132 2.6482 5.7974 6.1418 -5.2994 3.3206 3.887 4.1729 7.1694 5.696 -6.0595 -4.3638 -4.8777 -4.0476 2.0706 -1.4804 -0.2429 3.2224 -2.6553 0.0844 2.6289 -1.0001 -2.04 -1.853 -0.9353 0.4276 1.5082 1.499 -4.2824 -3.6539 0.8803 -5.6821 -5.4075 2.2765 -0.318 2.1292 0.7506 0.277 3.9853 3.0891 0.9272 0.4373 1.0792 2.4642 -0.1629 -0.6103 4.6349 -2.7126 -1.6708 -1.3534 -2.4294 -1.9124 -0.6403 2.0707 -3.5998 -6.2308 -5.9186 -5.4589 -5.7523 1.597 3.1772 1.6999 -0.8005 4.5284 3.9898 4.4576 4.1606 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18129081378154706349 2260408 40 17263024930655811099 23366157 5 17328868699622505769 23559900 14 18343017809805525032 24180151 248 17834972136229524540 255183 451 17620765315535637007 3103668 31 18263077868595306815 38695281 34 18263645057095542373 4058900 60 18121784920302917137 4394409 98 17255995285485863342 4461854 278 18337127704972910899 57527358 35 16661798516586548384 59025328 239 16908310372349273239 70251023 43 17905899423798049674 9658208 31 18340476820541332465 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 655.41 10.82 7.15 1.83 10.38 7.47 0.03 -3.58 6.07 -15.41 0.23 2.34 -0.28 2.48 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1426.805 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 357.8 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 6 26 10 23 17 3 25 28 24 4 12 15 22 16 20 11 13 21 18 19 14 9 2 8 5 27 7 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 40 1 -0.57 10 0.22 11 0.22 12 0.3 13 -0.16 14 -0.33 15 0.48 16 -0.1 17 0.63 19 -0.2 2 -0.68 20 -0.2 21 -0.15 22 0.57 23 0.28 24 0.06 25 -0.15 26 0.26 27 -0.15 3 -0.57 30 -0.15 31 0.08 32 0.28 33 0.28 34 0.28 4 -0.56 42 0.1 43 0.1 44 0.1 45 0.1 46 0.1 5 -0.36 50 0.15 54 0.15 59 0.15 6 -0.51 60 0.4 7 -0.66 8 0.05 9 0.16 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 9 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 12 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 8 cation 4 6 9 10 11 rings 5 8 13 14 18 21 rings 6 18 21 25 27 30 31 rings 6 4 24 28 29 32 33 rings 6 7 9 12 13 14 15 rings 34 1 1 0 0 0 0 0 1 1