56928028 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 42 43 44 45 16 8 8 8 7 7 6 6 6 6 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 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 14 14 15 15 17 17 18 18 19 19 20 21 22 22 23 23 24 24 25 25 26 26 27 10 11 13 16 21 7 8 9 12 21 36 10 28 29 11 30 31 12 13 32 33 34 35 16 14 15 17 16 18 19 37 20 38 20 39 40 22 23 24 25 41 26 42 27 43 27 44 45 1 1 2 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 2 1 1 1 2 1 1 1 2 1 2 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 38 39 40 41 42 43 44 45 2.4451 -3.0604 -0.8971 1.1025 -0.3684 0.7906 -0.0668 0.2235 -1.0798 1.4189 1.7426 -0.5571 -2.5581 -3.4122 -2.8521 -1.3952 -4.8002 -3.6759 -5.6191 -5.0578 1.539 2.9923 3.9059 3.4426 5.27 4.8066 5.7204 -0.3731 -0.6464 -0.0804 -0.1528 1.6195 1.747 2.0684 2.1699 1.2956 -5.2631 -3.2617 -6.695 -5.6961 3.5753 2.759 5.9817 5.1573 6.7823 -3.58 -2.3217 2.488 1.7614 -2.2202 0.355 -3.0529 -2.6687 -1.0589 -2.9793 -2.5489 0.1604 -1.2191 -0.0209 1.2348 1.3848 -0.15 2.3642 0.9765 2.2318 1.1476 1.2198 1.4761 1.0297 1.5423 1.0959 1.3522 -4.0887 -2.7193 -3.7026 -2.0644 -3.632 -1.9838 -1.5187 -2.8894 -0.3633 -1.1178 3.354 0.8742 3.1081 1.6216 0.8496 1.7407 0.9525 1.4045 -0.0461 0.3197 -0.5309 1.4438 0.0745 -0.3815 -1.0908 1.3355 -0.0243 -1.4264 1.2814 -0.2378 0.1252 0.034 -0.1877 -0.3348 0.1722 -0.2723 0.0875 -0.1345 0.4732 0.1707 1.1931 -1.1356 0.909 -1.4197 -0.3973 -0.8966 -1.9609 1.5426 2.1706 -2.2831 -1.7224 1.1353 2.2301 -0.8822 0.3459 -0.4448 0.1947 -0.2003 2.2181 -1.9605 1.7051 -2.4376 -0.6187 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0364A71C00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 100.0038 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 45.695 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 107951 10 18114188574781776226 1100329 8 17334504800010425841 11963148 33 18262234555893451643 12156800 1 15793739644435462346 12422481 6 18189315906468058530 12592029 89 18261114062605557776 12788726 201 17539425627150080966 13140716 1 18120096075027725617 13540713 4 18190471455024690285 13617811 41 18261117374516707245 14466204 15 18411132562923734728 14790565 3 18335988686991506892 14840074 17 17022910089858032324 15042514 8 18049445043655520579 15927050 60 18412823603333714782 16752209 62 18265610064720559482 20554085 129 18058710464859848096 20567600 347 18408326570937465366 20642791 35 18265336101267648683 20691752 17 17241051985828309971 20905425 154 18411422782374595694 21033648 29 17987788747895885632 21279426 13 18342183237134179142 22182313 1 18267328532670626055 23366157 5 17896883153424465371 23559900 14 17982447101348953927 3298306 158 18342459253117798638 338550 245 18261110777551616390 3411729 13 18335419019655753147 350125 39 18263362486849163628 4093350 32 17346044355485825765 5104073 3 18263935333030026705 5265222 85 18194692695081119884 5385378 56 18341903943837188115 59755656 215 18411141290629056844 59755656 520 18412537734704849388 7364860 26 18270115691451382119 9981440 41 18334298686327616147 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 531.93 10.91 4.1 1.18 0.76 3.72 0.03 -9.08 -0.33 -1.55 -0.11 -1.23 0.27 0.41 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1156.759 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 290.3 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 1 2 5 6 3 4 7 8 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 37 1 -0.46 10 0.23 11 0.23 12 0.12 13 0.47 14 0.09 15 0.09 16 0.47 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.54 22 0.09 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 -0.57 36 0.37 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.84 6 -0.54 7 0.37 8 0.37 9 0.11 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 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 donor 6 1 5 7 8 10 11 rings 6 14 15 17 18 19 20 rings 6 22 23 24 25 26 27 rings 6 9 12 13 14 15 16 rings 27 0 0 0 0 0 0 0 1 4