65675964 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 7 7 7 7 7 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 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 11 13 13 14 14 14 15 15 16 16 17 17 17 18 18 19 19 20 8 9 10 10 11 10 12 11 12 12 14 29 7 8 21 22 9 23 24 25 26 27 28 13 15 16 17 30 31 18 32 19 33 34 35 36 20 37 20 38 39 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 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 -2.0817 0.136 -1.6442 0.6392 -1.1208 -4.0886 -3.0568 -3.5287 -1.734 -1.1584 0.9774 -0.6878 2.3845 -2.5017 2.8448 3.2877 -2.6382 4.2085 4.6513 5.1116 -4.1341 -5.0919 -3.2077 -3.0989 -3.8588 -3.8521 -1.3572 -0.9848 -0.3958 -3.0001 -3.0107 2.1675 2.9598 -2.1689 -2.1596 -3.694 4.5675 5.3548 6.1733 -1.5001 -0.8341 0.7741 1.511 3.0593 -2.677 -3.6264 -1.2995 -2.9182 -0.4773 0.212 1.7161 -0.0907 3.4288 -1.2771 0.802 4.9377 -1.5709 0.5084 -0.6781 -2.7997 -2.8354 -3.7213 -4.6262 -0.9855 -0.5564 -3.1806 -3.1895 3.7673 3.0661 2.9871 -1.9891 1.7303 5.335 5.4158 5.2259 -2.4937 1.2023 -0.9067 -0.0498 -0.0258 0.0187 0.0436 0.0878 -0.3929 0.1909 -0.045 -0.0922 -0.0171 0.0061 0.0475 0.0001 0.0966 0.5711 -0.5765 0.1649 0.5655 -0.5823 -0.0112 -1.4818 0.0119 1.2731 -0.2498 0.9517 -0.7817 -1.0872 0.6592 0.108 -0.8097 0.9612 1.0369 -1.0383 1.0713 -0.6965 0.1725 1.0119 -1.0332 -0.0157 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03EA22BC00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 59.9763 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 30.492 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 18198036142405853354 10411042 1 18267021846140864191 10616163 171 18411139113176219630 11045515 52 18114459080105707157 11056379 131 18411710863469547310 11265709 11 18338520866712363643 12107183 9 17830447281468272442 12553582 1 18267015240185926242 12788726 201 18334852822702106506 13004483 165 18339353175407956235 13052359 8 18266737987472966129 13134695 92 18051406563824843431 13140716 1 18339364175119531067 13540713 5 18114465566218207250 13590594 115 18337680836324858865 138480 1 16105013189949776457 13955234 65 17330279884269093355 13968360 50 17686890628061766293 14178342 30 18263906771254862922 14251757 5 18335413569933046349 14790565 3 18122909720482438801 14866123 147 18266739078415947019 15042514 8 18410581677997080123 15352361 1 18266457787890916070 15842332 3 17968386658733002156 15927050 60 17908702835131140975 16087824 20 18410577272046761257 16752209 62 18339909420869786891 17492 89 18409729535227884858 17539 30 18341604919708735853 18222031 100 18057881544492999127 19427546 20 18335709342719053780 19591789 44 17907020578092538275 200 152 18188205515540843822 20286276 3 18339085887446761046 20671657 53 18124883610094380507 21049683 271 17610912561773176637 21250096 35 18265612263401586150 21267235 1 18337399364794542454 21426921 1 18411139121670662996 21478907 32 18410291445407946987 221490 88 17686061999383071435 2255824 54 17475799131112634607 22950370 63 18265903629651069219 23402539 116 18272085028651834615 23557571 272 18201444645119929468 23558518 356 18261398797768660722 23559900 14 18339352059249040368 23598288 3 18341885256582475182 283562 15 18334573568418529978 3004659 81 18041552650465144870 3091708 16 9276272298958129065 314173 41 18050293861904666751 3421961 26 17979917434225351315 352729 6 18123750846571173681 4409770 3 18336260151037143437 474229 33 18193561065208343513 532947 4 17331126499205648252 53777708 50 18334298639536155724 58779409 54 18338504275364423773 68521 5 18411421734407434301 7164475 11 18408888447280723884 7364860 26 17618786203199608447 77188 2 18195245757281340757 8863177 126 17464828157237404235 9709674 26 18271244894415130470 9981440 41 17762058744383607897 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 386.69 8.8 5.22 0.68 8.77 5.26 0 -4.26 -0.45 -9.57 0.36 0.23 -0.06 -0.8 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 825.046 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 210 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 3 4 2 5 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 22 1 -0.84 10 0.72 11 0.62 12 0.72 14 0.37 15 -0.15 16 -0.15 18 -0.15 19 -0.15 2 -0.62 20 -0.15 29 0.4 3 -0.62 32 0.15 33 0.15 37 0.15 38 0.15 39 0.15 4 -0.62 5 -0.87 8 0.37 9 0.37 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 6 1 5 donor 4 1 2 3 10 cation 4 3 4 5 12 cation 5 1 6 7 8 9 rings 6 13 15 16 18 19 20 rings 6 2 3 4 10 11 12 rings 20 0 0 0 0 0 0 0 1 4