54691795 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 9 8 8 8 8 8 7 7 7 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 5 -1 9 1 1 2 2 3 4 5 6 7 7 7 8 8 8 9 10 10 10 11 12 12 14 14 15 15 16 17 18 20 20 21 21 22 22 23 23 24 24 25 16 33 13 19 9 9 11 13 26 19 20 30 17 11 12 14 15 13 16 17 27 18 28 19 18 29 21 22 23 31 24 32 25 34 25 35 1 1 1 2 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 2 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 12 10 13 16 19 2 2 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 -7.6028 0.595 -0.7488 -1.7416 6.7777 5.3119 1.5246 -2.1119 5.6099 2.3227 2.6531 0.895 0.3918 3.2852 3.9362 0.1137 4.592 4.9141 -1.3463 -3.5139 -4.1238 -4.2854 -5.5051 -5.6667 -6.2765 1.5424 3.0507 4.1824 5.9267 -1.6256 -3.5343 -3.887 1.1881 -5.9803 -6.2689 0.0059 -2.0311 2.0947 -0.278 -0.9362 -2.4873 2.4614 -0.6011 -1.2896 0.3082 1.6436 0.302 1.714 -0.6812 2.0402 -0.7362 -0.3015 1.0461 -0.5103 -0.4464 -0.5718 -0.1684 -0.4194 -0.0161 -0.1416 3.4649 -1.7152 3.0783 1.3524 -0.8024 -0.7879 -0.0565 -2.1693 -0.5167 0.2006 0.6491 -0.7799 -0.5052 -2.1189 0.6602 0.1454 0.0212 0.1727 0.369 -0.1022 0.147 -0.4022 -0.3168 -0.0344 0.4688 -0.7062 0.2901 0.5391 -0.9816 0.2943 1.5425 -0.8341 1.6624 -0.7143 0.534 0.1601 -0.2483 0.6603 0.7921 1.0443 2.4298 -1.8325 -0.0245 2.6341 -1.5918 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 034287D300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 91.475 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.993 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10299344 5 12396298158608353417 10688039 33 18259703389214222437 11045977 3 18113621222170034211 11089746 13 16916781915908788617 11128504 68 11963387453250283824 11545043 162 17385444349782052801 11638347 137 18334300886131489467 117089 54 17903355906181410674 11796584 16 17022902367158518339 11961588 58 11815893431651281389 12166972 35 18201717405618897057 12236239 1 17775563169733880127 12422481 6 18059576823929315436 12596602 18 18271809077002885115 12616971 3 18131629010840690813 13140716 1 18269549610878466654 13167372 99 18131074809936462313 13402501 40 17822013098805578954 13533116 47 18343018896083422312 13540713 5 17985254433917972254 13673619 4 17603586317959933404 13685833 64 18261110764418853266 13782708 43 17749677402099708651 13914758 101 18343302527497933161 14123256 10 11458425739062609082 14251764 18 18060135478804553860 14341114 176 18187367653331055761 14617045 38 16805322180328629331 14790565 3 17399240136903992012 15348495 7 18115029731104035441 15475509 35 17240747468673596466 15475509 84 17988928838506835664 15527383 91 18412544331806335472 173720 79 16559033787635827327 20511986 3 17632566159313895257 20554085 129 14908178625433043111 20567600 75 17967809444818755015 21033648 29 18115007702481122237 21267235 1 18411137997011671710 21279426 13 18189609458470955037 21403212 168 18201998803069807783 21682296 61 18338800005053019470 21792961 116 17968929800561277798 22182313 1 18057324981313689868 2297311 6 16443062790438496255 23035841 295 14851603280416270235 23402539 116 15267340734692077853 23559900 14 17167867503534633453 23845131 108 17335630704423830424 3004659 81 14851608795112320615 33382 64 16877937205545238530 345986 75 18129371614874640362 34797466 226 16298393482751268462 350125 39 18413386519354314612 4325135 7 10881398738128423922 46194498 28 17167860877228251980 465052 167 18335145301669664122 5104073 3 18129657642005260690 5207 217 9439399138125918388 54039377 194 18266179440832155878 59755656 215 17603301527310934835 8863177 126 17894918485128069906 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 462.92 16.52 1.93 1.19 9.63 0.41 0.04 -4.25 -6 -3.32 0.03 1.56 -0.17 0.18 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1025.672 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 248.2 Conformer RMSD 7 2011.09.13 0.8 Diverse Conformer ID List 6 2011.09.13 1 3 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 -0.19 10 0.03 11 0.12 12 -0.01 13 0.62 14 -0.15 15 -0.15 16 0.09 17 0.13 18 -0.15 19 0.62 2 -0.53 20 0.12 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.19 26 0.37 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.37 31 0.15 32 0.15 33 0.45 34 0.15 35 0.15 4 -0.57 5 -0.52 6 -0.52 7 -0.55 8 -0.55 9 0.91 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 anion 1 6 acceptor 1 7 donor 1 8 donor 5 7 10 11 12 13 rings 6 10 11 14 15 17 18 rings 6 20 21 22 23 24 25 rings 25 0 0 0 1 1 0 0 1 14