880469 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 8 8 7 7 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 1 1 1 2 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 16 17 17 18 19 19 20 20 21 21 22 23 23 23 16 18 23 8 9 10 15 16 38 6 7 24 25 8 26 27 9 28 29 30 31 32 33 11 12 13 34 14 35 15 36 15 37 17 18 19 20 21 39 22 40 22 41 42 43 44 45 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 2 2 1 1 1 1 2 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 38 39 40 41 42 43 44 45 1.974 3.7805 -4.24 1.3542 -7.1101 -6.4566 -6.2111 -5.0601 -4.8186 -2.844 -2.1989 -2.0459 -0.8083 -0.6554 -0.0367 2.2379 3.6735 4.3687 4.2648 5.7146 5.6108 6.3357 3.1713 -8.0817 -7.2952 -7.0843 -6.3861 -6.1268 -6.6644 -5.1384 -4.6079 -4.1995 -4.8741 -2.7663 -2.5086 -0.3386 -0.1427 1.7439 3.7059 6.286 6.0944 7.3837 3.9292 2.6898 2.4154 0.0339 -2.0168 0.067 0.3907 -0.2267 1.0758 -0.9532 0.8384 -1.1923 0.1488 0.3927 -0.0115 0.4733 0.0692 0.3115 0.2495 0.3488 -0.7876 1.5956 -0.6729 1.7102 0.5759 -2.4206 -0.0176 -0.8663 1.5708 1.755 -0.3557 -1.9106 0.3008 1.8178 -1.6503 -1.9096 0.5097 -0.188 0.6591 -0.0656 0.5688 2.4825 -1.5522 2.6826 0.6651 -2.8656 -1.5868 -3.1777 1.8993 -0.0334 -0.036 -0.3409 0.0408 -0.4041 1.0337 -0.9769 0.4539 -0.112 -1.3397 1.0374 -1.4153 0.9616 -0.2647 0.7216 0.3469 -0.0108 0.372 -0.3586 0.0241 -0.3411 -1.2578 0.5018 -0.8306 -1.1534 0.4551 1.9502 1.3139 -1.9301 -1.177 1.2337 -0.3747 -2.2596 2.0061 -2.3779 1.902 -1.2639 0.6558 -0.6435 0.0377 -0.6119 -1.9095 -1.7771 -1.0321 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000D6F5500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 89.7855 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.522 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10906281 52 15864362306931712185 11315181 36 18113057156427189037 11524674 6 18131068255901225911 12107183 9 17338734660144625290 12166972 35 16845285081913571433 12236239 1 17275386508221710616 12516196 113 17822009822140936789 12730499 353 18408604764833455642 12788726 201 16702028538755652979 13533116 47 17775004548754467910 13836976 161 18273497880119460550 13862211 1 15339115749777836425 14251764 18 14476959004341214856 14294032 229 15142071055456681775 14341114 176 18341615927488427529 14933364 13 18408323289535127869 15183329 4 16200430265292254481 15537594 2 17346876749885747966 17844677 252 18409735040906070189 18335252 98 18335144219395954107 20567600 75 18340767057789052717 20645477 70 18340769252617937686 21150785 3 13912326811198884723 21267235 1 16558757806212399360 21623969 137 18342181063416932246 220451 1 17561080319864905423 221357 26 18408882919668986764 23516275 137 17987260883462506063 23522609 53 16772693155052036409 23536379 177 18410855451939303377 23557571 272 17313383384057615404 23559900 14 18342452694439065257 239999 70 18186802483053446914 34797466 226 18261115192229578477 4073 2 18041284360520847955 4325135 7 17530968007905310150 4340502 62 18413390951670653206 4463277 17 17603302657187812189 46194498 28 18335139783085270740 53794403 172 16589445278760098892 54039377 194 17345202104400633126 59755656 520 16917063383007565981 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 451.63 18.64 1.54 1.22 11.06 0.62 0.02 -0.87 -0.18 -1.86 -0.31 0.36 0.08 1.42 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 963.977 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 249.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 4 13 5 3 8 7 16 11 2 17 15 14 9 12 10 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.57 10 0.1 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.12 16 0.54 17 0.09 18 0.08 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 0.28 3 -0.84 34 0.15 35 0.15 36 0.15 37 0.15 38 0.37 39 0.15 4 -0.55 40 0.15 41 0.15 42 0.15 8 0.37 9 0.37 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 acceptor 1 3 cation 1 4 donor 6 10 11 12 13 14 15 rings 6 17 18 19 20 21 22 rings 6 3 5 6 7 8 9 rings 23 0 0 0 0 0 0 0 1 2