1888977 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 46 35 16 8 8 8 8 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 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 11 12 12 13 13 13 14 14 14 15 15 18 19 19 19 20 20 21 21 21 22 23 23 24 24 25 25 26 22 11 16 8 12 17 19 17 18 16 18 37 9 13 14 10 27 28 11 15 12 29 30 31 32 33 34 35 36 16 17 20 21 38 39 22 23 41 42 43 24 25 40 26 44 26 45 46 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 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 46 3.9909 -0.9149 -4.8717 0.099 -1.7758 1.8206 1.0559 -5.0764 -3.9293 -2.6028 -2.5191 -3.6917 -5.2184 -6.4001 -1.314 -0.3051 -1.0541 2.0569 0.4667 3.4464 1.7566 4.3974 3.7704 5.7005 5.0735 6.0386 -4.0552 -3.9584 -3.8474 -3.5633 -4.2869 -5.9738 -5.51 -6.3648 -6.6346 -7.2284 1.3844 -0.3294 0.6056 3.032 2.0638 2.5578 1.6397 6.4664 5.3368 7.0532 2.7102 1.9373 1.669 -2.3731 -2.6323 2.3593 0.2277 0.2886 -0.5849 0.0652 1.406 2.3019 0.1364 -0.1304 -0.535 0.3718 -1.9172 1.1936 -3.7358 0.7062 -4.035 1.2706 -0.3458 0.773 -0.8433 -0.284 -0.6982 -1.5872 2.5334 3.2457 0.3633 0.829 -0.8839 0.019 -1.1815 0.4862 -0.7082 -4.3953 -3.8902 -0.7893 -5.0728 -3.3736 -3.857 1.196 -1.6657 -0.6715 -1.7508 0.3084 -0.209 -0.0054 -1.3157 0.5888 -0.0153 0.1645 -0.4062 -0.1879 0.1204 0.3174 1.6876 -0.4898 -0.2798 -0.0322 -0.5951 0.2851 -0.2453 0.254 0.4884 -0.583 1.0994 -0.5754 1.1071 0.2697 -1.4912 0.0362 1.3761 -0.222 2.2156 2.0758 1.9594 -1.5751 -0.2916 -0.1219 -0.2422 0.1172 -1.3209 1.7622 0.3326 0.1425 1.5625 -1.2206 1.7658 0.2759 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 001CD2D100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 75.6604 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.732 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18194682554457611853 1100329 8 18270113642493337393 11445158 3 17895764031413645821 11578080 2 17098322118121290103 11963148 33 18335693992949835467 12107183 9 17541089875274351536 12236239 1 18187083949066105280 12592029 89 18411140203643888219 12633257 1 18272652384977820892 12788726 201 17978792638231001670 12838862 33 18267562703072243160 13140716 1 18269550709967666187 13726171 33 17766872745877166132 13782708 43 14418402240719273104 13862211 1 18343014523885972357 14028597 1 17703520891349110827 14790565 3 18410579512896193596 14866123 147 18341046427663011199 15042514 8 18268991067556222743 15183329 4 18342461452004066548 15927050 60 18413107268733378887 16752209 62 18269826674712754626 17844677 252 17821733822931394197 17859628 97 18410008836586672826 17980427 23 17967824825582504261 18681886 176 18408318891963494272 19319366 153 17967526909385984282 19591789 44 18268987751656529107 20028762 73 18130782417031735007 20465049 17 18335712602963409746 21267235 1 18411141337488906288 21360443 120 18333735685515295994 21781051 124 18264790881087067727 23366157 5 18045227046241299479 23402539 116 18131343124906537573 23522609 53 18196120874127833361 23559900 14 17981314595940373339 23569943 247 16628582197339651614 249057 3 18336270128604998324 3004659 81 18409451384639763764 3178227 256 18340498845650493745 3298306 158 18341048532085424166 335352 9 18342173392626135508 338550 245 18410292493564863094 3411729 13 18338519612698120139 350125 39 18410290319857879853 3680242 22 18338516340149455130 4093350 32 16845021091832884519 469060 322 12974442374377020562 5104073 3 18200591535169859144 5265222 85 18338807831237495084 5385378 56 18199477571304263699 59755656 215 18411981325817918543 6138700 20 18341051809615125150 6376802 90 17677044626479005663 7226269 152 17704354363838434912 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 516.4 13.78 3.64 1.12 1.21 3.65 -0.03 -4.65 0.85 -1.67 -0.7 -0.3 -0.15 -1.81 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1079.952 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 298.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 46 15 60 43 47 58 2 59 61 11 48 62 17 24 33 10 21 16 25 29 51 23 52 50 37 41 5 45 54 57 3 22 44 28 6 56 53 31 9 27 19 55 13 30 35 20 42 14 34 36 18 40 12 49 38 26 8 32 4 39 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.11 10 -0.18 11 -0.14 12 0.46 15 -0.09 16 0.1 17 0.81 18 0.54 19 0.28 2 -0.08 20 0.09 22 0.11 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 -0.56 37 0.37 4 -0.43 40 0.15 44 0.15 45 0.15 46 0.15 5 -0.57 6 -0.57 7 -0.49 8 0.28 9 0.18 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 hydrophobe 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 3 8 13 14 hydrophobe 5 2 10 11 15 16 rings 6 20 22 23 24 25 26 rings 6 3 8 9 10 11 12 rings 26 0 0 0 0 0 0 0 1 4