56932099 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 8 8 8 7 7 6 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 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 12 13 13 14 14 16 16 17 17 18 18 18 19 19 20 21 21 22 22 9 10 12 15 6 7 8 11 18 31 9 23 24 10 25 26 11 12 27 28 29 30 15 13 14 16 15 17 19 32 20 33 21 34 35 20 36 37 22 38 39 40 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 2 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 38 39 40 -3.9109 0.4697 1.509 -1.6454 -1.0859 -2.0841 -2.7021 -0.3972 -2.8333 -3.4237 -0.135 0.7036 2.0876 2.3585 1.265 3.1371 3.68 -0.9608 4.4523 4.7235 -2.3172 -2.8907 -1.2437 -2.7509 -3.4148 -2.3007 -2.1698 -3.2586 -4.2822 -2.7645 -2.0162 2.9517 3.9175 -0.3681 -0.5065 5.265 5.7476 -2.8581 -3.8757 -2.3947 -2.5968 -2.6025 2.5867 -0.9796 1.8348 -1.8688 -0.5767 -0.4308 -3.0533 -1.8178 0.8782 -1.4082 -0.9108 0.4421 1.395 -1.8079 0.9035 3.1957 -1.346 0.0081 3.8242 4.3307 -2.2266 -1.3043 0.0666 -0.0126 -3.6915 -3.6691 -1.5265 -2.4373 1.4877 -2.869 1.9551 3.7871 3.2553 -2.0428 0.3673 3.8844 4.7814 4.305 -0.1295 -0.2237 0.4701 0.2148 0.5931 1.2907 -0.7131 0.1838 0.6919 -1.2249 0.3589 -0.0665 -0.1217 0.0587 0.3082 -0.3581 0.0033 0.1478 -0.4128 -0.2323 0.1293 -0.9681 1.8964 1.9538 -0.1835 -1.5631 0.0965 1.4906 -1.8382 -1.8449 0.8057 -0.5022 0.1409 0.8544 -0.849 -0.5962 -0.275 1.0708 -0.9145 -1.932 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0364B70300000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 71.5747 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.768 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18338802350184362186 104564 63 18411700971716720148 10670039 82 18264788713088822748 10688039 33 18261965136456267537 10693767 8 16832046643828878423 10967382 1 17980482579170454066 1100329 8 17616248087828790978 11045515 52 18339921640494823071 116883 192 18411697694751833261 12236239 1 17202495570470358091 12403259 226 18271523208079165528 12553582 1 18267881651454144410 12730499 353 17469894277258084121 12788726 201 18335692828316229339 13052359 8 18265612070117183616 13140716 1 18341623654197877609 13540713 4 18201998795012395776 13583140 156 14045469890815434434 138480 1 15960336142683969417 14363568 33 17397564467844048553 14790565 3 17113265996597171704 14866123 147 18266177219241657691 16752209 62 18411978036294975690 16945 1 18269279130917462634 17138139 8 17696431189287738829 17357779 13 18339915012932939846 1813 80 18056784210402696535 18785283 64 17399240140934370811 19427546 20 18336840710425037476 200 152 17916587677689986155 20028762 73 17190082839969315919 20739085 24 17979100458546895707 21307412 95 17339018338994070838 21344244 181 17485365569759113437 21641784 216 18189073030320843452 221357 26 18266723836109549503 221490 88 17905329876653782450 23402539 116 18271807951700587838 23558518 356 18260556606332052176 23559900 14 17984419638874593246 238 59 17115188999953049119 266924 87 18337670948609263724 2748010 2 18196361735444386561 283562 15 18410856577131051338 3091708 16 8701215627103294128 352729 6 18055360132792073512 458136 41 16824479285363445851 5104073 3 18271243825511476258 53917941 68 18191855726377539756 58779409 54 18340481158426678436 59025328 239 17412711232885828117 6438718 38 17916865716744971181 7164475 11 18409735066844438988 81228 2 18408317796098065241 9709674 26 18270686342529124270 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 425.18 7.35 4.92 0.9 5.4 3.64 -0.03 -1.46 -1.61 -7.16 -0.14 -0.59 -0.19 0.72 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 917.231 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 231.5 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 1 5 2 8 9 3 4 7 6 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 30 1 -0.56 10 0.28 11 0.11 12 0.47 13 0.09 14 0.09 15 0.47 16 -0.15 17 -0.15 18 0.51 19 -0.15 2 -0.57 20 -0.15 21 -0.29 22 -0.3 3 -0.57 31 0.4 32 0.15 33 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.84 40 0.15 5 -0.87 6 0.37 7 0.37 8 0.11 9 0.28 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 5.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 1 acceptor 1 2 acceptor 1 22 hydrophobe 1 3 acceptor 1 4 cation 1 5 cation 1 5 donor 6 1 4 6 7 9 10 rings 6 13 14 16 17 19 20 rings 6 8 11 12 13 14 15 rings 22 0 0 0 0 0 0 0 1 3