70611402 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 17 8 8 8 6 6 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 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 13 13 14 14 14 15 16 17 17 17 18 18 20 20 20 12 18 38 19 20 19 6 7 11 21 8 22 23 9 24 25 10 26 27 10 28 29 30 31 12 13 15 16 32 15 16 17 33 34 18 19 35 36 37 39 40 41 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 17 14 18 19 35 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 40 41 -1.0699 4.7139 3.2514 4.5389 -2.8483 -3.6205 -3.3675 -5.127 -4.875 -5.6371 -1.3493 -0.4816 -0.8449 1.3947 0.8904 0.527 2.8611 3.4513 3.6574 3.935 -3.1041 -3.2868 -3.4213 -3.1504 -2.8559 -5.6506 -5.36 -5.0935 -5.2224 -5.5334 -6.7056 -1.4979 1.5657 0.9042 3.0786 3.5796 2.7905 5.0308 3.5179 3.7794 5.0022 -0.2988 -2.153 1.7928 0.4967 -0.0243 -1.1979 1.3234 -1.0495 1.4614 0.2916 -0.1665 -0.2962 -0.1662 -0.4255 -0.4257 -0.2959 -0.5631 -1.8809 0.614 2.9635 -0.0396 -2.1456 -1.2672 1.4337 2.1497 -1.8655 -1.1405 1.5154 2.4015 0.3232 0.3903 -0.0669 -0.5233 -0.2936 -0.5447 -1.8546 -2.7211 -2.9936 3.8277 3.0956 2.894 -2.8031 0.6153 0.5451 -0.8569 -0.2872 0.3407 0.2437 0.134 0.0375 0.6532 -0.0958 -1.1803 1.2048 0.3364 -0.9642 1.421 0.57 0.015 -0.0153 0.0864 -1.351 -0.1001 1.4173 1.3133 -0.2655 0.6448 -0.9341 -1.0362 0.4808 1.7448 0.431 2.0673 -1.8112 2.4401 1.6476 -1.0728 0.2577 0.2432 0.6101 -0.9886 0.3177 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 043571CA00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 42.2942 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 25.373 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11132069 177 16950278529217337743 11405975 8 18409448059606914395 12107183 9 17616814332047898491 12236239 1 17918273164838134074 12403259 118 18129935694119681649 12403259 415 17458336425399604212 12592029 89 17846503595164667775 12670546 56 18334290959855010163 12730499 353 18262247715350395274 12895836 83 17058933462365306380 13167823 11 18410008823649107931 13533116 47 18333450924023200635 13583140 156 18341338893460305075 13675066 3 17774991354736214906 13760787 19 18272651259559382247 14022347 108 15339126766342700634 14115302 16 16988556905762846150 14289901 80 18339358664365513907 14341114 176 18408892827999789569 15239154 128 18411136943985275849 15342168 16 18117559746072879964 15788980 27 18130785638235698135 15848702 151 18186239511124185199 15849732 13 17917428688801203902 16752209 62 15984833600968677106 16945 1 15841549678101277538 17834072 33 18410855473377177539 17844677 252 18410580552599792473 1813 80 17986682455216323550 18186145 218 17749382642187484882 18222031 100 16081091480657735103 20645476 183 17988639744157284494 20645477 70 18337956692888838106 21033648 29 17458617909214753989 22079108 93 18187926235233990129 22854114 59 17168142334386782569 23227448 37 18127690645883893861 23402539 116 18342731880947046213 23559900 14 18340486677538885738 23569914 2 17687692377712302157 314173 85 16225767402489032839 3286 77 18187926132329030022 3472631 163 18267867190879988101 34797466 226 18201450215434114581 4072396 5 16773229574860470439 4214541 1 18337953394437662297 474 4 18115870883116775708 5104073 3 18334016086153357089 542803 24 18202567259387210217 6049 1 17532075134399345310 633830 44 18409440376026524387 7495541 125 17917988412690665747 77779 3 18410575089337900051 8272917 22 18343308033034226214 960060 61 12463300249384291144 9971528 1 17603308145718010902 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 395.85 11.41 1.96 1.46 4.33 0.99 1.08 1.55 -1.93 -2.54 -0.23 0.25 -0.27 -0.35 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 810.349 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 229.7 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 1 29 59 50 46 35 58 18 16 44 19 25 48 51 40 24 8 36 60 53 17 43 57 61 13 30 3 31 33 41 32 12 56 42 52 26 4 21 55 22 34 27 37 23 54 15 45 7 47 14 20 38 9 10 2 49 39 28 6 5 11 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 19 1 -0.18 11 -0.14 12 0.18 13 -0.15 14 -0.14 15 -0.15 16 -0.15 17 0.2 18 0.28 19 0.66 2 -0.68 20 0.28 3 -0.43 32 0.15 33 0.15 34 0.15 38 0.4 4 -0.57 5 0.14 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 5 1 2 acceptor 1 2 donor 1 4 acceptor 6 11 12 13 14 15 16 rings 6 5 6 7 8 9 10 rings 20 1 0 1 0 0 0 0 1 1