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13 2 15 11 41 2 1 14 7 19 18 42 2 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 -6.9339 -2.5049 -0.9281 8.6939 0.6949 4.9645 -3.9387 -0.2073 4.2482 -6.4483 -2.48 -3.1829 -1.7235 -3.2696 -0.3161 -3.5146 -5.2994 -1.8666 -4.1058 6.4601 7.0999 7.3905 0.5131 -6.1896 1.0847 7.7797 8.0366 0.3218 -0.7842 5.1494 -2.1934 2.944 2.3948 0.8854 2.1915 -7.6691 -7.2969 -1.7545 -2.4808 -3.8524 -1.5435 -3.1615 0.1814 0.2836 -3.0317 -3.9661 -4.2979 -5.8211 -5.2825 -1.5632 -1.8815 -3.5221 -4.9765 -4.4424 6.2615 6.3687 7.8662 8.1885 6.8681 8.3561 7.0687 7.303 8.7906 -1.8731 -0.474 -0.4561 -2.8506 -2.3862 -1.1619 2.9195 4.5733 0.341 2.6138 -8.3164 -7.6184 1.2272 2.9442 -1.7893 0.807 -0.067 0.8907 -1.1342 1.421 -0.9833 -0.565 0.6437 0.1178 1.9845 -2.3704 1.8853 0.8207 -0.9888 -2.5973 -3.6268 -0.0992 1.2764 -1.0584 0.2886 -0.2147 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Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 118.7341 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 55.825 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10076449 9 17560798832066855941 11505856 67 17981037519264394797 12788726 201 18261664875688496681 13726171 33 17532645738333446909 13811026 1 18409167676227116996 13911987 19 17989211451354285158 13914758 101 16660644055521551606 13947920 24 18333449820427329117 14251764 18 9583516516766905604 150020 25 18343587352380082884 15150948 74 15913323577186474388 15183329 4 18409175407315929582 15276724 80 18339643339156027189 15328829 1 17313384509254676722 15849732 13 13614238178889430473 16728300 4 11887129647780772789 16994733 274 17531247300532368396 19958102 18 18341345400884885126 21792965 270 18191036797001199913 21792965 78 17773884113127604334 23559900 14 18341044220824657657 23576562 1 17845080951930366181 3918712 181 18335144250041415964 437815 12 17846777412800063761 59755656 520 15791733039635341170 6009941 240 18186805806831302210 77296 10 18187366489938614426 999808 66 11815897877211542903 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 716.02 22.37 3.4 1.75 26.13 0.54 0.62 5.3 -8.9 -3.2 0.24 -0.68 0.49 0.89 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1483.998 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 410.1 Conformer RMSD 7 2011.09.13 1 Diverse Conformer ID List 6 2012.02.08 1 7 149 116 27 37 32 90 123 144 140 146 44 111 139 54 110 68 64 38 73 83 31 15 49 43 58 12 131 25 79 85 93 60 135 100 114 118 141 91 106 71 126 57 103 33 130 14 18 74 89 8 134 62 138 9 11 23 17 67 133 29 26 129 112 75 4 136 22 80 148 52 40 88 117 124 132 34 46 39 77 127 84 121 61 41 143 66 145 115 35 19 42 87 48 105 50 30 86 137 24 142 104 55 36 108 13 5 101 92 113 63 119 97 53 3 99 72 6 96 78 65 125 69 59 28 56 81 10 16 128 122 109 47 147 51 98 20 76 120 94 95 82 2 102 70 107 21 45 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 38 1 -0.08 10 -0.57 12 0.27 13 0.28 14 0.27 15 0.3 17 0.45 18 0.28 2 -0.56 20 0.06 23 0.54 24 0.2 25 0.09 26 0.28 27 0.28 28 0.08 29 0.3 3 -0.36 30 0.57 31 0.28 32 0.12 33 -0.15 34 -0.15 35 -0.15 36 -0.11 37 0.08 4 -0.56 5 -0.57 6 -0.57 7 -0.81 70 0.15 71 0.37 72 0.15 73 0.15 74 0.15 75 0.15 8 -0.66 9 -0.55 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 11 1 10 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 9 donor 5 1 10 24 36 37 rings 6 25 28 32 33 34 35 rings 6 4 20 21 22 26 27 rings 37 3 3 0 0 0 0 0 1 3