69426789 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 8 8 8 8 8 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 2 2 3 4 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 16 17 18 18 18 6 7 8 11 17 19 37 19 9 10 20 8 21 22 23 24 25 26 27 28 29 30 13 14 15 16 17 15 31 16 32 33 34 18 19 35 36 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 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 -4.9076 -2.114 4.0437 6.3859 6.1011 -6.1352 -4.0883 -2.7972 -6.7058 -7.0912 -0.756 2.0272 0.0066 -0.1271 1.3982 1.2645 3.478 4.3345 5.6828 -5.9628 -4.5905 -3.8604 -2.2031 -3.019 -5.9938 -7.6466 -6.8832 -6.7431 -8.085 -7.1886 -0.4783 -0.6841 1.9656 1.7368 3.7941 4.4892 7.2602 0.0122 0.012 -1.3667 1.6104 -0.6312 0.5959 -0.322 -0.9386 1.4235 -0.5043 -0.0709 -0.2404 1.0788 -1.3053 0.9939 -1.3899 -0.3289 0.8592 0.5122 1.28 -1.0376 0.5912 -1.2273 -1.8212 2.1997 1.9038 0.8004 -1.0149 -0.0986 -1.2681 2.0424 -2.2275 1.9034 -2.3606 1.4051 1.5055 1.3741 0.0885 0.2933 0.868 -0.9377 -0.6878 -0.3249 -1.0253 -0.5225 0.8166 -0.7602 0.3354 0.422 0.5416 0.1726 0.5849 0.2158 0.4687 0.0137 -0.5626 -1.166 -1.6825 -1.5878 -1.3985 0.0882 1.1174 0.5314 1.7001 -1.6627 -0.9757 0.0193 0.6721 0.0367 0.7614 0.0888 -0.7675 0.8842 -1.3145 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 04235E6500000003 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 49.9005 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 46.005 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 13912327901513871076 10354089 29 16081087087043140180 106641 1 16515692165209789809 10906281 52 18341063947029115019 11796584 16 15267338543773331086 12236239 1 18202280291131555667 12596602 18 13406784515241424165 12670543 26 18059859454278472486 12730499 353 16660362554711890122 12916748 109 14923940124558767118 13533116 47 16298656193221500576 13668630 136 13470689248034544325 13964095 4 17561367270756165117 14123256 10 18411699889743761684 14251752 14 17703790306126017253 14251764 18 18413668007679488297 14251764 46 18409445890537555703 15048467 5 18040152937523036364 15183329 4 18202560662338646365 17834072 8 17775284980248791207 17834076 25 18410291414968642511 19489759 90 14476964480667175331 20281389 69 17458620107842013293 21150785 3 18202565107081243037 21267235 1 18060419158101800615 21521721 280 17967255299200137505 21641784 216 18188218597663464940 220451 1 18342171168318534855 22079108 93 14273455903087885392 22224240 67 14634867569992817297 23035841 295 17846778503278489231 23081809 10 18411972551605998891 23402539 116 16988552499522182185 23402655 69 18341888606298243479 23559900 14 15051438462065875691 25147074 1 18128542557121319314 2916195 48 16008742520090678157 29717793 49 17846503630046236324 4073 2 18113903758679283667 4340502 62 15936125266387045962 445580 37 17703517610236968521 4463277 17 18412825785181609201 465052 167 11239996784758205828 542803 24 18261387841370047819 59682541 35 12612763431820788773 59755656 215 16128380350238971549 59755656 520 18333445457126210747 6328613 192 18412266155428156033 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 361.66 18.59 1.39 0.92 12.13 0.08 0.07 4.64 4.73 -0.29 -0.1 -0.1 0.04 -1.33 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 733.452 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 210.7 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 3 83 10 15 57 60 11 28 99 80 67 109 75 54 78 25 74 44 103 5 96 71 111 107 35 108 38 91 52 79 94 7 63 86 72 92 42 59 45 105 97 70 64 37 55 48 90 100 76 102 81 51 68 66 85 101 22 58 106 89 30 61 4 46 56 18 31 104 9 77 53 98 6 62 17 95 1 50 12 49 14 34 110 43 93 41 32 8 23 73 13 84 29 36 24 87 40 33 27 69 82 26 21 47 19 16 88 20 39 65 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 22 1 -0.56 11 0.08 12 0.09 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.42 18 0.12 19 0.66 2 -0.36 3 -0.57 31 0.15 32 0.15 33 0.15 34 0.15 37 0.5 4 -0.65 5 -0.57 6 0.28 7 0.28 8 0.28 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 1 acceptor 1 18 anion 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 4 5 19 anion 3 6 9 10 hydrophobe 6 11 12 13 14 15 16 rings 19 0 0 0 0 0 0 0 1 3