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7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 45.78 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10010297 198 18195818362685253397 102385 1 17906456524391024941 11135926 11 18409449142772213709 11578080 2 17272569701492694256 11991303 11 18116723000064225719 12758862 11 18129670828572886392 12788726 201 18191582163010000858 13636023 20 17837220272821364806 13782708 43 17203330009253127469 13911987 19 18335700581207413645 140371 6 17333898325211497187 15082195 135 17975122146532321685 15131766 46 15215862829014683108 15200665 1 18338520870970492514 15297060 5 18343032094375686593 15444296 8 17548712123580264118 18681886 176 18335700593575467113 20028762 73 18339925913655032310 20775438 99 17625518452804304421 22956985 138 17976808797132245531 23559900 14 17543070078947692761 283562 15 18341621390929966889 3383291 50 18410296913244206138 86090 222 17845923148110127203 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 762.26 12.06 7.55 2.17 5.38 11.31 2.17 -8.57 -5.06 2.22 -0.48 -2.41 -0.05 -1.9 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1659.827 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 416.7 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 77 103 84 83 59 76 134 110 112 95 105 67 120 126 79 124 100 98 57 88 78 102 58 119 117 131 43 80 37 19 91 75 26 7 45 46 129 36 23 62 127 24 125 69 34 133 61 66 54 39 70 89 52 60 113 30 72 71 94 132 48 35 116 93 65 5 109 108 32 9 74 101 114 73 64 81 82 118 111 106 42 122 41 97 96 107 31 17 49 13 115 25 56 121 44 3 90 92 123 40 68 15 63 128 55 27 8 47 16 85 99 10 130 22 86 53 87 20 50 18 11 33 4 38 21 104 2 28 29 12 51 14 6 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 53 1 -0.19 10 -0.2 11 0.4 12 0.48 13 0.14 14 0.54 15 0.01 16 -0.14 17 -0.14 18 0.41 19 0.27 2 -0.19 20 0.27 24 0.09 25 -0.15 26 -0.15 27 0.23 28 -0.15 29 -0.15 3 -0.57 30 0.19 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 0.19 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.66 40 0.1 41 0.1 42 0.1 43 0.1 44 0.1 5 -0.81 6 0.03 62 0.27 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.57 70 0.15 71 0.15 72 0.15 73 0.15 8 -0.19 9 -0.2 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 11.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 3 acceptor 1 5 cation 1 6 donor 3 6 7 15 cation 5 6 7 15 26 27 rings 6 16 17 25 28 29 32 rings 6 24 30 31 35 36 39 rings 6 26 27 33 34 37 38 rings 6 5 19 20 21 22 23 rings 39 1 0 1 0 0 0 0 1 1