70616411 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 8 8 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 2 3 3 3 3 4 4 4 5 5 6 6 7 7 9 9 10 10 11 12 12 13 13 14 14 14 15 15 15 16 16 17 8 33 8 4 5 6 8 7 18 19 9 12 11 20 10 21 13 14 11 15 22 16 23 17 24 25 26 27 28 29 30 17 31 32 1 1 2 1 1 1 1 1 1 1 1 2 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 3 4 5 6 8 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 -0.1045 0.944 0.3493 0.9853 -1.1086 1.1611 2.4599 0.4432 -2.1147 3.1255 2.4279 -1.4234 -3.4359 -1.8019 4.5884 -2.7447 -3.7509 0.5017 0.8287 0.7059 2.9805 2.961 -0.6641 -4.2328 -1.7073 -0.9788 -2.6527 4.7557 5.1298 5.0313 -2.9896 -4.7794 -0.0521 -1.7402 -2.5072 -0.1579 -0.032 0.3052 0.5337 0.2742 -1.5957 -0.5596 0.7212 0.9347 1.6133 -0.1165 -1.9644 1.0431 2.0564 1.1916 0.7793 -0.9336 0.714 0.1392 1.4228 2.3212 -0.7773 -2.6357 -2.043 -2.3703 2.0979 0.4288 0.8566 3.0763 1.537 -2.6667 -1.7728 0.1001 -0.0803 1.3361 -0.0034 -1.161 1.35 -0.5415 0.4267 0.2723 -0.9782 -0.3715 0.4889 0.8259 0.2973 -0.3095 0.1208 1.8988 1.9386 -2.1335 2.2943 -1.7882 -0.6905 0.8196 -0.0305 1.5362 1.3919 0.054 -0.4302 1.2816 -0.5913 0.1697 -2.0906 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0435855B00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 57.6495 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.428 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 107287 299 18131073688680595549 10922049 32 18341896285984326036 10948715 1 18411698768446002640 11132069 177 18333734628072041833 12119455 92 18131348605131481964 12138202 97 17417528137445027534 12251169 10 17894630365773505176 12326174 3 16845008987886855623 12382932 28 18333736797331083497 12423570 1 13396143377277659502 12592029 89 18337676321876686026 13140716 1 18120948458200058209 13380535 76 18408041793051594419 13464514 151 17842852026843824512 13538477 17 17968656158697332698 15219456 202 18339647728633630883 15309172 13 18272374195471490321 15375462 478 17894346704705881204 15775835 57 18131066043390914730 15852999 172 18339077090883954551 16945 1 18334304188116924517 1813 80 15792292575801677674 18186145 218 17632311072363173564 20510252 161 18341056327451202977 20511035 2 18268987600921541991 20525323 117 18335417980663985997 20645477 56 18200307857624375096 21501502 16 18340481150105658787 21524375 3 18342174479199866644 21947302 44 18196935470313707261 22445834 79 17458054971845151496 23227448 37 17982164832088357416 2334 1 17760379081679272765 23402539 116 18335133250371220327 23419403 2 16830614010226754618 23493267 7 18408326579247565696 23559900 14 18264493892667027830 25 1 17060344015334247936 2748010 2 18117572721279318085 276578 36 18343301444474935042 305870 269 18409445852115017078 474 4 16735809024139417228 495365 180 17771329895337842965 7097593 13 17676757691670330336 7364860 26 18197218035874754398 77492 1 17531527697524983164 81228 2 17481964032527291934 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 338.11 6.11 2.1 1.21 1.9 0.78 0.13 -3.2 -1.26 -0.95 0.31 0.51 0.25 0.25 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 730.123 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 184.3 Conformer RMSD 7 2012.11.26 0.6 Diverse Conformer ID List 6 2012.11.26 2 3 1 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 25 1 -0.65 10 -0.14 11 -0.15 12 -0.15 13 -0.15 14 0.14 15 0.14 16 -0.15 17 -0.15 2 -0.57 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 3 0.34 31 0.15 32 0.15 33 0.5 4 0.14 5 -0.14 6 -0.29 7 -0.29 8 0.66 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 1 2 acceptor 3 1 2 8 anion 6 3 4 6 7 10 11 rings 6 5 9 12 13 16 17 rings 17 1 0 1 0 0 0 0 1 1