53316311 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 9 8 8 7 7 7 6 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 2 2 3 4 4 4 5 5 6 6 7 7 7 9 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 23 26 26 26 25 20 26 24 5 8 11 9 27 8 15 8 9 10 14 12 13 18 19 16 17 15 28 29 30 31 32 20 33 21 34 22 35 23 36 24 24 37 25 38 25 39 40 41 42 1 1 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 10 7 13 12 16 17 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 -7.7636 6.0274 6.2993 -2.2685 -1.6471 -1.3152 0.0993 -1.2413 -0.2692 1.299 -3.6724 2.5403 1.1083 0.5683 -0.1354 3.689 2.746 -4.2168 -4.5102 4.9369 3.9777 -5.5987 -5.8922 5.1684 -6.4365 6.5073 -2.1141 1.9012 -0.1268 1.2134 0.9486 -0.2628 3.6165 2.2984 -3.596 -4.1112 4.1691 -6.0236 -6.5449 5.7557 6.8193 7.3827 -0.3304 -1.338 1.4455 0.418 1.6221 -1.8301 0.2083 -0.5306 1.5047 -0.5884 0.227 -0.087 -2.032 2.7329 -2.5417 -0.9784 1.3512 -0.9149 1.1805 -0.4971 1.8685 -1.1033 0.992 0.9774 -0.1499 -1.6066 2.5046 -2.7616 3.5785 2.8926 2.9781 -3.6191 -2.0557 1.8671 -1.663 2.0739 2.9104 -1.9892 1.7328 -2.1313 -0.6876 -2.2573 0.0361 0.237 0.3357 0.001 -0.0593 -0.051 -0.0497 -0.0254 -0.0733 -0.0319 0.0096 0.0595 -0.0863 -0.1194 -0.0921 0.104 0.1148 0.5977 -0.5688 0.1948 0.2057 0.6069 -0.5597 0.2526 0.0283 -1.0668 0.1005 -0.1482 0.0263 0.747 -1.1167 -0.1409 0.0808 -0.7122 1.0804 -1.0416 -0.033 1.0696 -1.012 -1.6671 -1.5751 -0.9803 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.06.29 032D8AD700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 161.5828 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.708 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18261667173517209552 10411042 1 17979355258131661678 10835480 77 18262791875217925221 10906281 52 18263101979876678153 1100329 8 18267866262311931841 11045977 3 18260552250744759699 11488393 25 17630337328405853663 11578080 2 13697024884938225764 11646440 116 18201723963743632489 11719270 70 18411976944941064627 11963148 33 18335134297975144867 12011746 2 18409167692605009182 12107698 1 15719110258113243364 12166972 35 17967819348829139316 12236239 1 17775284963185044433 12403259 415 18259977154644982852 12516196 113 18413106160720785457 12838862 33 18339060684294000424 13140716 1 18122626316869603481 13402501 40 18409166610278473361 13533116 47 17775567520852307378 13862211 1 18411417306396554207 14790565 3 18410858758784968577 14849402 71 18200879599117837209 14933364 13 18408323289344924973 14955137 171 18409171042859146997 15196674 1 18410009961466768336 15849732 13 18335139803815931823 15927050 60 17765995391147861108 18681886 176 18410006654368421929 20028762 73 18202001014756802830 21033648 29 18338499911562145625 21236236 1 18340769239538207889 21267235 1 18411423886207109558 21279426 13 18337952290198868988 21521721 280 18272933855437784745 21682296 61 18342184310459583294 21781051 124 18042989694608265219 21792934 111 18340193125282924552 221357 26 18342740681319315260 23402539 116 18343575248434482879 23559900 14 18341045315223790160 23569917 315 18343309153916079247 3004659 81 18186802470221344444 3178227 256 18337120046455059907 335352 9 18411139139214600846 34797466 226 16271932648480833504 350125 39 18409729530626293404 4073 2 17967537912496493923 474229 33 18411418405976786223 5104073 3 18338513041039403496 59755656 215 18336831892483073894 59755656 520 17894345592684508787 6138700 20 18336829701796168346 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 501.11 17.08 2.36 0.71 7.48 0.13 0.05 -1.33 0.38 -1.59 0.11 -0.09 -0.06 1.1 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1115.168 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 268.9 Conformer RMSD 7 2011.06.29 0.6 Diverse Conformer ID List 6 2011.06.29 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.19 11 0.1 13 -0.15 14 0.14 15 0.02 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 0.09 21 -0.14 22 -0.15 23 -0.15 24 0.54 25 0.19 26 0.28 27 0.4 28 0.15 3 -0.57 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.15 5 -0.5 6 -0.62 7 0.01 8 0.49 9 -0.04 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 8 1 2 acceptor 1 3 acceptor 1 5 donor 3 4 6 8 cation 5 4 5 7 8 9 rings 6 11 18 19 22 23 25 rings 6 12 16 17 20 21 24 rings 6 6 7 8 10 13 15 rings 26 0 0 0 1 1 0 0 1 7