54737212 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 16 9 8 8 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 1 2 3 3 4 5 5 5 6 6 7 7 7 8 9 11 11 12 12 13 14 15 15 16 17 18 19 19 20 20 21 21 22 9 10 18 13 30 16 8 16 24 10 12 8 10 11 9 13 14 23 14 15 17 25 18 19 17 26 20 21 27 22 28 22 29 31 1 1 1 1 1 2 1 1 1 1 2 1 2 1 2 1 2 1 1 1 2 1 1 2 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 1.3408 -3.1391 4.2987 5.5978 3.3446 -1.0613 0.9391 2.3506 2.7095 0.2748 0.1339 -1.7751 4.0594 -1.2494 -3.207 4.6899 5.021 -3.8427 -3.9535 -5.2247 -5.3357 -5.9714 0.5782 3.0638 -1.8804 6.0726 -3.4778 -5.7194 -5.917 5.2621 -7.0475 1.8505 1.3356 2.6214 -1.8694 -1.3971 0.7173 -0.6598 -0.4484 0.8603 0.5379 -1.7993 -0.4096 1.2934 -1.663 -0.2238 -1.0592 0.38 0.6535 -0.9257 0.8289 -0.7504 0.127 -2.7695 -2.3555 -2.5314 0.6445 -1.61 1.512 -1.2958 2.7571 0.2638 -0.4293 1.6743 -0.5161 0.3932 0.253 -0.2591 0.0553 0.0448 -0.2047 -0.1948 0.2617 -0.0529 -0.2604 0.2048 -0.1199 0.2156 -0.0596 0.7587 -1.0662 0.691 -1.134 -0.2555 0.4636 0.435 0.3679 -0.0885 -1.7649 1.3751 -1.8718 -0.5215 -0.3084 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0343393C00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 58.0778 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.743 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17903634082522698890 10595046 47 18272368711035610687 10763959 59 17749103383261224237 10912923 1 18202568392741774033 11045977 3 17676496063637449515 11089746 13 18202003265662173656 11471102 20 18334573564313161222 12107183 9 17552084995878330987 12166972 35 18410856585858551481 12236239 1 18343863321050412295 12403259 415 17749098981135672645 12616971 3 18412547596044628057 12670546 56 18272931635129810768 12788726 201 17917445206375363496 13140716 1 18334299798871760634 13167372 99 18340771442608309569 13533116 47 18342737404037690002 13583140 156 16660641903743079545 13675066 3 17385726927974449694 13760787 5 18334857225095890261 13862211 1 18335134250798218714 14251764 18 18412822487269127194 14528608 73 18342739662652528052 14739800 52 17702934976643764912 14790565 3 18409733941383808493 15081414 286 18113620127022420020 15183329 4 18341896285578254927 15196674 1 18336265738093315095 15788980 27 16587743148623136119 17349148 13 18272091599471333523 17834072 33 18272650168758573109 17844677 252 18259987046060342485 19489759 90 16773798082627894067 200 152 18272647965936202895 20028762 73 18343578512921565854 20511986 3 18200296780101410481 20612939 158 18334295383534292132 20645477 70 18335416855477811918 21033648 144 18262790895036577405 21033648 29 17240749705861278077 21033650 10 17273166576907398800 21267235 1 18335705997155749058 21641784 216 17604727559901772196 23402539 116 17988918968718551949 23536379 177 17847061068997596823 23557571 272 15554180215580991833 23559900 14 18337107964748985490 23569943 247 17981049613301599578 29717793 49 18130787845432020942 3004659 81 18413110550651732454 335352 9 18408042923197894246 345986 75 18191289495437993360 34797466 226 16056883588577572361 34934 24 18337387274951376740 350125 39 18335702694051767436 4073 2 17968381268174895874 4340502 62 16008743615328320952 474 4 18335704974626134257 5104073 3 18262235633412284706 542803 24 18273496779943070765 57724786 102 17458638842801017581 59755656 520 18114179744682547363 67856867 119 18130499846442666153 7495541 125 16845565452603268427 90127 26 17458343030890909605 9971528 1 18260264170393411772 9981440 41 17331950028982709897 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 427.62 13.48 1.94 0.9 3.26 0.25 -0.06 0.2 0.48 -2.15 -0.02 0.97 0.11 -1.39 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 961.393 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 227.8 Conformer RMSD 7 2011.09.13 0.6 Diverse Conformer ID List 6 2012.02.08 2 5 1 6 3 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.08 10 0.3 11 -0.15 12 0.31 13 0.12 14 -0.15 16 0.62 17 -0.14 18 0.19 19 -0.15 2 -0.19 20 -0.15 21 -0.15 22 -0.15 23 0.15 24 0.37 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.53 30 0.45 31 0.15 4 -0.57 5 -0.49 6 -0.57 8 0.06 9 -0.01 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 3 donor 1 4 acceptor 1 5 donor 1 6 acceptor 5 1 7 8 9 10 rings 6 15 18 19 20 21 22 rings 6 5 8 9 13 16 17 rings 6 6 7 10 11 12 14 rings 22 0 0 0 0 0 0 0 1 9