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18 40 1 1 12 1 9 23 41 1 1 17 13 21 24 48 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 3.1096 -0.0846 -0.6204 0.9744 3.8721 -3.2677 1.2693 -3.9295 1.0799 4.9311 3.9824 1.9563 -0.1431 1.9091 4.2204 5.6613 -0.9415 3.2507 5.248 6.1682 -0.0802 0.6667 1.2703 -1.8804 2.0589 -3.0835 2.6889 -0.5447 2.3168 -5.1557 3.3368 4.2595 -6.3277 -6.6613 -7.0829 -7.7502 -8.1718 -8.5054 5.6733 4.5581 2.2905 -0.8061 0.2034 3.9074 3.3367 4.993 6.4801 -1.5523 3.9097 5.8311 4.7661 6.164 7.1995 1.2707 0.2673 1.8669 -1.3941 -2.279 1.3965 2.7926 -1.1868 0.3062 -1.1297 -3.6952 1.4248 -5.0341 -5.3171 3.3926 5.1948 -6.084 -6.832 -8.0105 -8.7597 -9.3533 -1.8709 -2.6027 2.8683 -1.5849 4.0499 -0.2637 1.545 -1.0616 -0.605 -1.5484 -0.8646 -1.32 0.0408 0.4341 -2.181 -2.7394 0.9284 0.2721 -3.1558 -3.5245 1.8692 -1.6359 -2.4671 0.1678 2.4756 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NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 91.8273 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 55.846 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10032420 55 17531524261524675274 10050765 1 18266459996015828631 10169797 241 18114449102975923029 10411042 1 18267022761469590486 10554248 39 18270950332989366045 10816530 90 18334575776379788700 11115154 58 18337401431031683036 11621639 179 18259982665019640756 12166972 35 18272932687512576809 12741549 16 18059284358822398144 13540713 4 17896616169830955451 14068700 675 18058733489973462066 14117953 113 18340765936961415927 14675019 173 18342176618236460014 14955137 171 18339931415587103378 15001296 14 18336539512826537067 15183329 4 18335132061118914359 15324884 4 17838863020761012472 15439362 3 18337391668133747448 15840311 113 18408041832492556925 15927050 60 18051694639981931262 18681886 176 18341325609105457162 20775438 99 18120928662485417678 21033648 144 18042955649340740317 21033648 29 16950842617832945665 21583282 1 18189344630982793252 22311459 1 18337953394401544367 23559900 14 18412824690524546707 249057 25 17775295945727936793 255183 451 18200601294137252740 3411729 13 18263075681575958721 4144715 1 18043819890923701579 6086070 43 18263637360419494545 6700243 42 17483985700168065758 70251023 43 18410294683607768024 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 736.84 18.38 5.89 1.61 46.24 7.76 -0.38 -4.9 5.13 -14.09 0.61 -0.55 -0.88 0.64 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1589.797 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 401.4 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 17 8 116 42 96 48 21 37 61 68 43 118 110 55 38 46 83 85 101 4 36 34 70 99 57 33 98 97 62 5 73 6 95 105 117 27 9 113 35 114 59 120 108 74 1 94 71 64 40 87 63 115 88 54 30 82 18 111 24 45 52 79 86 109 112 28 65 11 100 58 103 15 91 13 32 47 3 123 60 26 107 78 10 31 102 66 44 90 119 104 12 72 80 76 39 77 53 67 7 2 89 51 75 23 106 121 50 92 29 69 81 56 25 14 22 19 41 122 93 20 16 49 84 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 41 1 -0.56 11 0.42 12 0.28 14 -0.03 17 0.06 18 -0.29 2 -0.43 21 0.57 22 0.66 24 0.06 25 0.48 26 0.57 27 -0.04 28 0.28 29 -0.15 3 -0.57 30 0.44 31 -0.15 32 -0.01 33 -0.14 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 4 -0.57 49 0.15 5 -0.28 6 -0.57 64 0.37 65 0.15 68 0.15 69 0.15 7 -0.47 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 8 -0.73 9 0.2 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 12.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 1 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 donor 5 10 15 16 19 20 rings 5 5 27 29 31 32 rings 6 1 9 11 12 14 18 rings 6 33 34 35 36 37 38 rings 6 7 9 13 14 17 21 rings 38 4 4 0 0 0 0 0 1 4