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-0.5678 -0.2636 -0.1685 2.0328 1.2027 2.6304 -0.0834 -0.0235 0.2273 -1.6559 -3.1142 -2.4396 -2.4912 1.4076 -2.472 -1.7797 2.153 1.7901 1.6609 -2.1869 -1.3725 -0.8426 -0.8144 3.1004 1.6241 2.8256 2.3949 3.5458 -0.0982 -0.9655 -0.6483 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0429AE1300000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 89.3328 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 45.736 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10190108 129 18193289701011636531 1100329 8 18339078185810809047 11513181 2 18272650203409378654 11578080 2 18059284465922319266 12422481 6 17894921736512875051 12788726 201 17687198894806553429 13140716 1 18335422356877308783 133893 2 17824513367362771431 13627175 23 18129945573351675169 14400156 350 17981043012880682557 14790565 3 18339078194711642207 14840074 17 18265614269620363815 14955137 171 18122069693572184311 15001296 14 18408316670626144595 15160630 1 18265073464597838212 15297060 5 18059566941447626562 15927050 60 18411421742997797806 16067690 210 16630518493076321779 16112460 7 18410854356384915914 20691752 17 17095514111126056214 20764821 26 18334288799671414350 21796203 349 17905068957495805891 3380486 145 16896809557883986283 3411729 13 18187368675813035729 3633792 109 18264747910788110997 3680242 22 18189039924870921170 4073 2 18270119162075608004 4112364 45 18269287759918737225 437795 51 18188221904834936224 469060 322 16733824349900595191 5265222 85 17901687169678659324 59755656 520 18409450319060652061 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 704.15 12.87 4.88 1.89 1.12 2.02 0.24 -10.8 1.43 -2.35 0.22 1.23 0.28 -2.07 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1508.369 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 396.4 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 81 45 15 79 10 96 105 60 35 12 65 121 42 55 77 72 116 82 32 62 102 8 106 89 2 16 90 91 41 92 46 11 43 44 74 73 34 100 128 119 19 58 87 109 126 48 7 53 123 3 23 54 39 63 33 68 88 76 80 22 67 27 125 26 61 86 114 18 98 69 111 120 6 108 4 83 25 66 9 17 117 115 24 37 47 127 118 14 85 75 40 28 5 59 97 64 29 112 84 95 51 20 49 56 94 122 101 52 30 13 124 57 31 78 50 21 99 36 38 107 93 110 103 71 113 70 104 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 49 1 -0.08 10 0.18 11 -0.14 12 0.17 13 0.23 14 0.33 15 0.05 16 0.05 17 0.1 18 -0.15 19 -0.15 2 -0.33 20 -0.15 21 -0.15 22 -0.14 23 -0.15 24 -0.14 25 -0.15 26 -0.15 27 0.08 28 -0.15 29 -0.15 3 -0.34 30 -0.15 31 -0.15 32 -0.15 33 0.14 34 1.16 35 0.34 36 0.66 4 -0.34 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.34 50 0.15 51 0.15 52 0.15 58 0.5 6 -0.36 7 -0.65 8 -0.57 9 -0.57 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 10 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 7 8 36 anion 5 1 9 11 12 14 rings 6 15 20 21 30 31 32 rings 6 16 18 19 24 25 26 rings 6 17 22 23 27 28 29 rings 36 0 0 0 0 0 0 0 1 1