70547578 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 16 8 8 8 8 7 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 2 3 3 4 4 5 6 6 6 7 7 8 8 8 9 9 9 10 10 12 12 13 13 13 14 14 14 16 16 16 17 17 17 18 18 18 7 10 11 12 32 15 17 15 7 9 11 8 19 11 12 20 10 15 21 13 14 16 22 23 24 25 26 27 28 29 30 31 18 33 34 35 36 37 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 1 6 8 19 1 1 8 7 11 12 20 1 1 9 6 15 10 21 2 1 12 3 8 16 22 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 1.303 0.9801 4.2452 -2.9224 -2.1064 0.3918 1.4834 2.4579 -0.7137 -0.543 1.2007 3.4211 -1.0726 -1.1594 -1.974 4.3185 -4.1868 -5.1234 1.4629 2.9678 -0.6393 2.8868 -0.8892 -2.1548 -0.6098 -0.9157 -0.8166 -2.2529 4.9226 5.0194 3.7349 4.8401 -4.05 -4.6064 -6.1022 -4.7085 -5.2552 1.9578 -2.4355 0.7878 -0.5188 -0.4166 -0.3304 0.5749 -0.5457 0.1847 1.7163 -1.3664 -0.3504 2.2581 2.4968 -0.2802 -1.5707 -0.9721 -1.1899 0.8494 -0.948 -0.2842 -0.1716 3.3342 2.1025 1.7576 3.5645 2.1299 2.4218 -1.7453 -1.4159 -2.4736 0.8899 -1.9126 -0.2179 -1.5371 -1.9287 -0.2617 -0.194 -0.27 -0.3005 -0.4551 1.7037 0.62 0.9911 0.6029 -0.1623 -0.2539 0.2522 -0.5459 -1.5829 0.915 0.495 -0.7232 0.0386 -1.1306 2.0498 1.4904 -1.1533 -1.4865 -1.6827 -1.6597 -2.4414 0.8562 1.8888 0.9026 0.1741 -1.5505 -0.9252 -1.0629 0.5838 0.7137 -0.7884 -1.8242 -1.6965 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0434787A00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 44.8642 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 39.255 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11206711 2 18187929430563135668 11578080 2 17559649842437157289 11806522 49 18272370909811011203 13380535 21 17979365161644744504 13581323 91 14117798016036605432 14178000 29 18271804670266043383 14178342 30 18124863569776711712 14251717 144 18339637962036313807 14614273 12 18042689399195210980 14993402 34 18339361967169003407 15061688 2 12324249373094811798 15848700 24 18410002269465275381 16945 1 18337965553300192826 17357779 13 18335414673444203325 17492 54 17969800742165841060 18186145 218 17822281432015202483 18222031 100 18271516580997758407 19422 9 17703519809085773618 200 152 18412542106701870903 20344682 6 18334859398391825686 20525323 117 18263372395138437472 20645477 70 18264199387239458983 20871999 31 17967808306773877413 21501502 16 18119529834438337058 21637258 2 16845571989749422790 221490 88 17976541929502468291 22182313 1 18265028345655176700 2334 1 17832712640097864010 23402539 116 18334296431200525986 23419403 2 17761161770549564985 23557571 272 18340492157821800750 23559900 14 18054790586592292550 23622692 118 18119235174012852098 2748010 2 18046072828322789218 2871803 45 18408037394694126374 3060560 45 18339355370057246846 3286 77 17561081414765061298 57003041 33 18260267460311772134 81228 2 18115309947639945609 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 345.82 7.5 2.46 1.18 2.77 0.98 -0.01 -4.78 2.41 0.06 0.41 0.51 0.26 0.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 697.099 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 206.8 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 19 47 38 29 20 49 37 33 44 41 35 21 27 43 46 48 28 11 50 34 16 7 10 42 51 26 6 12 4 36 25 45 8 32 18 15 39 40 30 2 31 9 13 22 14 3 5 17 24 23 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 15 1 -0.45 10 0.23 11 0.58 12 0.28 15 0.66 17 0.28 2 -0.57 3 -0.68 32 0.4 4 -0.43 5 -0.57 6 -0.59 7 0.44 8 0.05 9 0.36 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 4.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 7 1 2 acceptor 1 3 acceptor 1 3 donor 1 5 acceptor 3 10 13 14 hydrophobe 4 6 7 8 11 rings 7 1 6 7 8 9 10 11 rings 18 4 3 1 0 0 0 0 1 2