65277537 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 16 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 4 5 5 5 6 6 6 6 7 7 7 9 9 9 10 10 10 11 11 11 12 12 13 13 15 15 16 16 17 17 18 18 19 4 14 7 14 30 8 14 8 13 35 36 8 9 10 11 12 13 20 21 22 23 24 25 26 27 28 29 15 16 31 32 17 33 18 34 19 37 19 38 39 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 7 2 12 13 20 3 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 -1.6302 0.6903 -1.1737 -2.9171 2.2154 -3.4128 1.6411 -2.4732 -4.8301 -2.8193 -3.5748 2.1851 2.7613 -0.5895 2.3506 2.5199 2.8509 3.0202 3.1858 1.1051 -4.7952 -5.3265 -5.465 -1.8338 -2.6929 -3.465 -3.9965 -2.6101 -4.2367 1.0393 3.4628 3.3345 2.1203 2.3969 2.9816 1.7055 2.9845 3.2815 3.5765 -1.7925 -1.6369 -0.3171 -0.8495 -3.5282 0.8176 -1.1879 -0.1609 0.8917 2.2422 0.3877 0.1735 -2.2244 -1.2005 0.5036 1.0963 1.7566 2.3492 2.6793 -1.0932 1.217 -0.0855 1.5996 2.2813 2.5795 2.9633 -0.6217 0.377 1.07 -2.3073 -1.8932 -2.3383 -0.1982 0.8504 -4.1777 -3.4477 2.0122 3.0676 3.6545 1.789 0.4548 -0.2198 1.2838 -1.1107 -0.4914 -0.5583 0.2323 0.1206 -0.4403 -1.9655 -0.1732 -0.7403 0.5596 1.1719 -1.164 1.5261 -0.8099 0.5352 -1.5136 1.167 0.0947 -0.4248 -0.9192 0.5952 -0.954 -2.0378 -2.4863 -2.5108 1.1354 -1.515 0.1877 1.9685 -2.2154 -1.2828 -1.9895 2.5733 -1.5814 0.8109 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03E40E6100000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 38.8335 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.836 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17765471950687526048 10498660 4 18265053707252397757 10608611 8 18334303079830836795 11221954 11 18334011713534062849 11615756 256 18335430053685660401 11759241 127 18264764544621571359 12633257 1 17531789346996329512 12730499 353 18342187703768453891 12788726 201 17184192739058245666 13134695 92 18127410060324161750 13294875 104 17677886842820462874 13681431 1 17985282785018679054 13764800 53 18187370986135955033 13899415 180 17836629847740585262 14250199 8 18341612556007405757 14957384 54 17096063879492608285 15295992 7 18190193295203498489 18186145 218 18115867408767229927 18219364 16 18056488484666456280 18981168 100 18261126174355355369 19049666 15 18335994081401137899 21486144 27 18334577919457589159 21524375 3 18123191470489576194 21639500 275 18202005429813935914 21947302 44 18335416846365312995 22096605 113 18272926146134959783 22749437 52 18260819402201171525 23114952 82 18339089202406808302 23526113 38 18118976797264556130 23557571 272 17896335768828098843 23559900 14 18261118439256574223 238 59 18202004347566333206 2748010 2 18187377531550212171 3082319 5 14620250692166905624 469060 322 17765988785588347783 474 4 18334850611184195717 495365 180 18343577451905484866 5281201 14 18268712719030405957 6049 1 18115611286655731939 621550 34 18194419989599803499 633830 44 18263355907339256301 7097593 13 17024005199186462784 7364860 26 18342738477573824542 7471813 234 17702661030337963178 7615 1 17060345071917406115 7808743 9 17903082475282227700 81228 2 17532957075932611595 9981440 41 18197482116428900832 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 374.94 7.81 3.21 1.58 5.46 1 0.1 -4.28 -0.83 -2.95 -0.45 0.13 0.25 1.85 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 765.247 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 220.7 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 114 79 116 31 39 92 78 36 111 141 139 128 48 148 136 88 121 145 106 74 102 101 33 53 66 70 107 21 131 83 120 124 96 76 143 103 14 110 16 86 99 71 108 10 140 2 93 5 119 129 149 8 115 147 52 112 109 138 25 69 150 134 29 37 42 125 104 127 47 46 73 118 54 122 130 100 50 135 89 45 56 77 146 12 95 80 22 90 17 67 123 41 117 6 3 82 81 40 62 57 91 18 133 84 63 98 142 97 26 55 27 87 72 20 9 44 24 65 7 43 13 126 68 58 28 60 23 32 35 132 4 19 51 85 49 30 64 94 144 137 15 59 61 113 75 105 11 34 38 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 24 1 0.18 12 -0.14 13 0.27 14 0.46 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.85 3 -0.57 30 0.4 33 0.15 34 0.15 35 0.36 36 0.36 37 0.15 38 0.15 39 0.15 4 -0.51 5 -0.99 6 0.18 7 0.51 8 0.34 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 2 donor 1 5 cation 1 5 donor 3 2 3 14 cation 3 3 4 8 cation 4 6 9 10 11 hydrophobe 5 1 3 4 8 14 rings 6 12 15 16 17 18 19 rings 19 1 0 1 0 0 0 0 1 3