59952760 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 8 7 7 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 3 4 4 4 5 5 6 6 7 7 7 8 9 10 11 11 12 12 12 13 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 13 3 8 16 32 5 6 8 9 11 10 12 9 10 15 13 22 23 14 24 25 26 27 14 28 29 30 31 17 18 19 33 20 34 21 35 21 36 37 2 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 -1 3 8 4 13 3 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 0.9439 0.6934 1.8211 -1.7207 -2.7842 -1.9635 -4.3191 -0.3593 -4.0827 -3.2613 -2.5682 -0.8916 -0.1754 -1.3626 -5.7045 3.059 3.1287 4.2194 4.3587 5.4496 5.5192 -4.9158 -3.4569 -3.4319 -0.1656 -0.3979 -1.2976 -1.2267 -6.4474 -5.849 -5.902 1.8531 2.2474 4.1784 4.4134 6.3531 6.4769 -2.4989 0.1739 -0.5578 0.0368 -0.8377 1.4078 1.0437 -0.5321 -0.3223 1.9061 -2.277 2.4078 -2.0189 -2.8424 1.5799 0.0004 1.3253 -0.7697 1.8802 -0.2149 1.11 -0.989 2.9702 -2.9003 2.4499 2.1884 3.4218 -3.9102 0.838 2.4622 1.8578 -1.4076 1.9555 -1.8036 2.9119 -0.8145 1.542 -0.1456 -0.4777 -0.5451 -0.0999 0.1757 -0.2495 0.1479 -0.2244 0.2978 -0.1251 0.3387 -0.5435 -0.0478 0.2382 0.28 -0.1898 0.2406 -0.2672 0.5938 0.0861 0.5166 0.5133 -0.2379 0.5502 0.2739 -1.4954 -0.6414 0.3631 -0.032 -0.3528 1.3201 -1.0975 0.3135 -0.6004 0.9291 0.0261 0.7917 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0392CE7800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 87.4267 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.475 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 18339630231781120362 10411042 1 17689999359418390563 10493431 412 18411706461428898473 1100329 8 18337676416144647397 11045977 3 18343582962523040656 11112241 14 16556475340016301904 11132069 177 18334580152529418133 11578080 2 13684925726248569361 11595378 159 17458613489677438920 12107183 9 18263634075180866386 12236239 1 17458346355543405332 12390115 104 18271261446881368473 12403259 415 18201724011257167848 12596602 18 16732988669138996696 12788726 201 17245852702593163602 13140716 1 18263372550063351449 13402501 40 18413388735024520576 14341114 176 18410015438215066296 14420673 8 18262797347017167106 14787075 74 18202277005387057237 14790565 3 18339085895578337905 15042514 8 18262806310223302683 15196674 1 18411701019161865936 15256400 18 18409168801176037604 15295992 7 17916855920098798488 19784866 170 18335423439583269473 20510252 161 18341897406580471904 20645477 56 18409170995434801454 21033648 29 17917136313002135624 21065198 57 18339642343282796354 21236236 1 18341611559923451487 21859007 373 17243564296556326397 22182313 1 18267329598012536415 22224240 67 18410581657065699361 23227448 37 18342174504969748686 23402539 116 18412820304824341383 23557571 272 18270410506654387238 23558518 356 17900542581577138544 23559900 14 18342740707025783118 2748010 2 18191323602032045311 335352 9 18411138005153246230 34934 24 18410570652969025055 350125 39 18119814607765158638 351380 180 18342455941592498660 3545911 37 18411983551017140020 3680242 22 18337673005929597864 4073 2 18187649163332130586 4214541 1 18410855486451899064 4340502 62 18339086999674121797 5104073 3 18336822091641323040 58807428 26 18187364302934948363 5924683 9 18199181969922017295 59755656 215 18340211778552588438 7064713 232 18335708234142913092 9709674 26 18342181076771332726 9981440 41 18334577936622193291 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 416.34 11.58 2.84 0.7 7.87 1.02 -0.01 -5.74 -1.92 -1.59 -0.09 0.1 -0.07 0.64 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 916.108 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 224.4 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 2 6 5 4 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.57 10 -0.15 11 -0.18 12 0.14 13 0.56 14 -0.14 15 0.14 16 0.1 17 -0.15 18 -0.15 19 -0.15 2 -0.49 20 -0.15 21 -0.15 22 0.15 23 0.15 24 0.15 28 0.15 3 -0.46 32 0.4 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 0.09 5 0.03 6 -0.14 7 -0.14 8 0.36 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 2 acceptor 1 3 donor 6 16 17 18 19 20 21 rings 6 4 5 6 7 9 10 rings 6 4 5 8 11 13 14 rings 21 0 0 0 1 0 1 0 1 5