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-0.1818 0.3284 -1.2983 -0.4293 -0.1179 -1.5697 -2.7254 0.1666 1.409 1.3398 -0.5022 0.7847 0.2948 -2.1617 0.2718 0.2653 1.026 -2.4561 -0.0424 -0.5765 1.1508 -0.8892 0.8028 0.3617 -0.2503 0.6592 0.7591 0.4824 0.986 -1.7168 0.6982 0.5458 1.9292 1.3582 -3.8871 1.0668 1.3986 1.1437 0.0063 -4.6156 -4.2954 1.2018 0.0644 0.6622 0.7246 -0.8781 -1.477 0.1623 1.5022 1.9954 -1.2124 -1.7108 0.0272 1.6858 -0.1196 0.3951 2.1987 2.7951 1.6631 -1.9884 1.6266 -4.1577 1.0818 1.6856 1.5776 -0.4659 -5.7008 -4.3419 -4.3611 -5.3735 -3.7793 -4.04 1.6736 -0.3597 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 032E911B00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 105.1774 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.777 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10305334 12 16683720291542624114 11093857 51 17461738477595860894 11445158 3 17826213371327632076 11578080 2 17460845562485340053 11763715 3 18193586422093437056 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17129866273599397328 57527585 103 17829579818138606568 6058803 2 17756445772616265362 613672 6 18194937708972718154 6697151 62 18270663317341182613 6700243 42 16588578838286750303 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 702.09 10.58 7.51 3.18 4.85 6.58 6.73 -20.64 -5.27 -5.2 -6.1 1.18 -0.77 -0.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1507.458 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 386.5 Conformer RMSD 7 2011.09.13 1 Diverse Conformer ID List 6 2012.02.08 1 79 80 28 30 6 67 64 36 74 60 40 20 32 94 77 72 46 92 53 27 89 81 61 48 49 70 96 42 56 5 91 23 15 16 65 95 83 26 88 78 71 34 82 14 37 54 75 12 45 4 19 22 76 3 25 84 31 86 87 44 35 51 9 68 17 57 39 13 43 41 69 52 7 90 62 38 8 97 10 58 18 24 66 85 11 63 33 2 93 59 29 50 47 55 73 21 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 42 1 -0.34 10 -0.73 11 0.06 14 0.3 15 0.3 16 0.57 17 0.42 18 0.12 19 0.57 2 -0.34 20 0.3 21 0.18 22 0.57 23 -0.15 24 0.09 25 0.06 26 -0.15 27 0.3 28 -0.15 29 -0.15 3 -0.34 30 -0.15 31 -0.15 34 -0.15 35 -0.15 36 -0.14 37 1.16 4 -0.57 48 0.15 5 -0.57 52 0.37 53 0.15 55 0.15 56 0.15 57 0.15 58 0.15 6 -0.57 65 0.15 66 0.15 7 -0.66 8 -0.48 9 -0.63 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 9.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 10 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 9 acceptor 3 27 32 33 hydrophobe 6 18 21 23 26 28 29 rings 6 24 30 31 34 35 36 rings 6 7 11 12 13 14 15 rings 6 8 9 17 18 20 21 rings 37 1 0 1 0 0 0 0 1 5