70452145 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 35 15 8 8 8 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 4 4 5 5 6 7 8 10 10 10 11 11 12 12 13 13 14 14 14 15 15 15 16 16 18 18 19 19 20 21 22 24 17 6 7 8 9 17 18 15 30 16 31 19 36 37 17 20 21 21 22 20 24 23 24 23 34 35 16 17 25 18 26 19 27 28 29 22 32 23 33 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 15 4 17 16 25 2 1 16 5 15 18 26 1 1 17 1 10 3 15 2 1 18 3 16 19 27 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 0.9842 -4.2178 -1.1877 0.7979 -1.4747 -3.4602 -3.1144 -5.2799 -4.8121 0.9931 1.6088 3.0259 4.7366 4.375 -0.1631 -1.5496 0.1167 -2.2263 -2.8715 2.2755 0.6371 2.6388 3.9229 4.2448 -0.2109 -2.0569 -2.9612 -2.1254 -3.6405 1.6619 -2.3853 -0.3354 4.9231 3.7697 5.3122 -3.3216 -5.9351 2.493 -1.845 0.9405 2.8985 3.7777 -0.5388 -2.5289 -1.2109 -2.7508 0.0261 -2.1044 0.9481 -0.7712 -3.0531 1.945 2.5354 1.2657 1.5026 0.3676 -0.0479 -1.2335 -1.377 -1.7272 0.4884 1.1785 2.7176 1.9506 -0.1731 0.7634 2.4547 4.0923 -1.465 1.2279 -3.7685 -3.2827 -3.3894 -1.8018 1.8652 -0.1618 1.1187 -1.1697 0.0991 0.4231 -1.126 -1.2033 0.8768 0.523 0.7494 -0.4349 -0.7065 -0.0832 -0.7643 -0.5941 0.5853 0.2921 -0.4927 0.0592 0.9264 0.2081 -0.1973 -0.7924 -1.5487 -1.546 0.9702 -1.083 -1.1631 -1.1939 0.2313 1.3387 -1.2046 0.2963 -0.3849 -1.5487 -1.6317 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 043303B100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 25.74 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 91.999 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10616163 171 18267304240087511039 11578080 2 18130211731927032113 12403259 226 18337106762153192728 12403260 363 18187365398979510624 12553582 1 18409442601151951891 12596599 1 17912379632236865844 12892183 10 10735290135545379964 12969540 37 18197487639588076710 14251757 5 18261383400727675373 14576447 43 18410014351340303758 14767858 380 18117572918858467780 14787075 74 18199472232924093912 14863182 85 17834107924464031449 17357779 13 18335422417196527915 17492 54 17750811024120359564 17492 89 18338801087875745630 19141452 34 18267592303797332865 200 152 18053660270725580248 20291156 8 18412260675091746631 20871999 31 18186795864566775237 21634736 98 18337109067811970534 221490 88 18411700976370455202 22182313 1 18194657445556741877 22950370 63 18411145761790530803 23379529 103 18199757959665512726 23402539 116 18260831475517238018 23557571 272 17914326880103750192 23559900 14 18338504283675263969 238078 22 18200035032199835832 2871803 45 18334289872911929071 329604 57 18335422378436651766 46194498 28 17387125589049985079 633830 44 16734977535702871416 6786 2 11260931705104742840 7164475 11 18410293567338497942 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 437.71 9.05 3.99 1.2 2.62 0.91 -0.24 -9.34 2.25 1.42 -0.1 0.1 0.47 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 911.855 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 254.5 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 34 45 38 42 6 50 27 53 31 40 13 14 41 17 52 47 4 24 10 23 28 43 51 49 3 16 8 7 35 33 11 44 39 48 46 32 22 36 5 15 20 30 19 37 26 18 2 9 21 29 12 25 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.23 10 0.05 11 -0.57 12 -0.57 13 -0.62 14 -0.9 15 0.28 16 0.28 17 0.77 18 0.28 19 0.28 2 1.51 20 0.11 21 0.04 22 0.23 23 0.41 24 0.47 3 -0.56 30 0.4 31 0.4 32 0.15 33 0.15 34 0.4 35 0.4 36 0.5 37 0.5 4 -0.68 5 -0.68 6 -0.55 7 -0.77 8 -0.77 9 -0.7 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 18 1 1 hydrophobe 1 14 cation 1 14 donor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 10 11 21 cation 3 10 12 20 cation 3 12 13 24 cation 4 2 7 8 9 anion 5 10 11 20 21 22 rings 5 3 15 16 17 18 rings 6 12 13 20 22 23 24 rings 24 4 4 0 0 0 0 0 1 3