28778282 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 16 8 8 8 8 7 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 2 2 3 3 4 5 6 6 6 7 7 7 8 8 10 11 11 11 12 12 12 13 14 16 16 17 17 18 19 19 19 9 10 14 16 15 32 13 15 9 13 23 8 10 11 9 15 12 20 21 22 24 25 26 14 17 18 19 18 27 28 29 30 31 1 1 1 1 1 1 2 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 2 1 1 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 1.7443 -2.9047 0.638 -1.0125 2.5167 -0.2592 3.3982 2.0965 1.1049 3.3522 4.6578 4.4723 -1.2354 -2.6546 1.8093 -4.2562 -3.8314 -4.8715 -4.7646 4.8088 5.536 4.6304 -0.611 5.1536 4.1373 5.0412 -3.9327 -5.9361 -4.4069 -4.4266 -5.8588 0.46 -1.8873 0.5626 2.3793 -2.4207 2.9555 -0.1873 0.0785 0.6575 -0.2988 -1.2983 0.8638 -2.2659 -1.2151 -0.773 2.0705 0.705 -1.485 -0.5252 2.0839 1.3298 0.2466 1.6525 0.7674 -2.0644 -3.304 -2.188 -2.5609 -0.7101 2.6282 2.6155 2.1019 3.344 -0.0207 0.0108 -0.6309 0.0306 0.5115 -0.0189 -0.0043 -0.0058 -0.0145 -0.0119 0.0044 -0.013 0.0031 0.0192 0.0009 0.0278 0.0414 0.0468 0.0236 0.9837 -0.2091 -0.755 -0.0243 0.8205 0.0843 -0.9456 0.0521 0.0629 0.9031 -0.8713 0.0356 -0.6152 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 01B71F2A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 34.6749 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.655 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18338234972324854299 1100329 8 16678934113179050147 11471102 20 18410572890235750430 116883 192 18198067967485508582 11961588 58 12030926132714793322 12107183 9 18051413963926919915 12403260 363 18413101780175747559 13140716 1 18121771992498757736 14178342 30 17978495765885614418 14341114 176 18408612461288178115 14466204 15 18265327300900219433 14790565 3 18048602809528189276 14866123 147 17188698546103244298 15042514 8 17688584966958481346 15196674 1 18410293588343472055 15256400 18 18410855443217772677 15442244 35 18411700971690294419 15536298 74 18340768234077484385 1601671 61 18410293627531129140 17492 89 18339079418730751671 18186145 218 17967526878946828555 20645477 70 18342178834751041782 20832881 197 18189054192520306298 21065198 57 18409731789636776779 21267235 1 18410865334358754267 21279426 13 18265614277719493284 21421861 104 17896024465662110178 21452121 103 18342165692477442800 21478907 32 17834115243510647730 21709351 56 18342450418444093007 221490 88 18336273451817876563 22289505 5 18411980235165257156 23402539 116 18270954648677279855 23402655 69 18342737407773553047 23558518 356 17683240631408822554 23559900 14 18272086080844722170 3004659 81 18115595842671130510 3060560 45 17988651809042341446 335352 9 18338517417695285311 34934 24 18411978096598617086 350125 39 18410859884725205035 351380 180 18411134745272983743 3545911 37 18340208582637840987 4214541 1 18410856543056071323 474 4 17823417274001293069 5104073 3 18409730655580658739 543358 83 18410860953881950296 6443956 14 18339084774749583670 7364860 26 18341050825940714970 77779 3 18410013243122735667 7832392 63 18340202020112468022 84936 182 17913488214519625408 9709674 26 18337676433192771299 9971528 1 18342452621783238978 9981440 41 17617934072945713144 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 366.4 10.51 2.88 0.62 6.29 1.07 0 0.28 -0.23 -1.34 -0.05 -0.05 0.05 0.14 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 772.452 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 208.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 15 21 19 17 24 13 23 16 30 2 25 5 9 18 20 7 14 6 22 10 26 3 8 27 11 4 29 12 28 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.08 10 -0.14 11 0.18 12 0.18 13 0.71 14 0.05 15 0.81 16 -0.04 17 -0.15 18 -0.15 19 0.18 2 -0.28 23 0.37 27 0.15 28 0.15 3 -0.65 32 0.5 4 -0.57 5 -0.57 6 -0.49 7 -0.18 8 -0.09 9 0.1 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 3 3 5 15 anion 5 1 7 8 9 10 rings 5 2 14 16 17 18 rings 19 0 0 0 0 0 0 0 1 11