IMI Mol v1.0 19 (-1.28608,-1.36972) H 3 1HB (0.00977621,-0.212547) (-0.309285,-0.582874) C 2 CG (0.10241,0.0914449) (-0.245233,-2.03247) R 2 R4 (0.139845,-0.0250473) (-0.56272,-1.20008) C 2 CB (-0.241521,0.0898705) (-0.94511,-0.777234) H 3 1HG (-0.156353,0.139085) (0.440536,-0.801664) H 3 2HG (-0.0996006,0.146022) (0.118238,1.0521) C 2 CZ (0.0956041,0.0652678) (-0.548093,0.766893) N 2 NE (-0.0550866,0.150995) (-1.33619,-0.122574) H 3 1HD (-0.0537573,-0.209618) (-0.712829,0.0668851) C 2 CD (-0.213798,0.0992064) (0.854599,-0.0491445) H 4 1HH1 (-0.129027,-0.213112) (0.78408,0.631134) N 3 NH1 (0.100006,-0.100397) (0.0252597,-1.41441) H 3 2HB (-0.0602222,0.138106) (0.231582,1.62308) N 3 NH2 (-0.0829663,0.160249) (-0.224874,2.03247) H 4 1HH2 (-0.212211,-0.257883) (0.813569,1.79497) H 4 2HH2 (-0.157925,0.136969) (-0.116019,-0.141565) H 3 2HD (-0.100683,0.131736) (1.33619,0.923876) H 4 2HH1 (-0.164788,0.142623) (-1.12341,1.23904) H 2 HE (-0.054659,0.16298) 18 + 8 7 5 1.365 + 4 2 4 1.53 + 3 4 5 1.538 + 4 1 5 1.111 + 13 4 5 1.111 + 6 2 5 1.111 + 2 5 5 1.111 + 2 10 4 1.53 + 10 9 5 1.111 + 10 8 4 1.49 + 7 14 5 1.365 + 14 15 3 1.0 + 14 16 3 1.0 + 7 12 5 1.365 + 12 11 3 1.0 + 10 17 5 1.111 + 12 18 3 1.0 + 8 19 3 1.0 30 - 7 8 19 1 18 5 120.0 + 8 7 12 1 14 5 120.0 + 8 7 14 1 11 5 120.0 + 7 8 10 1 10 5 120.0 + 3 4 2 3 2 5 113.5 + 1 4 3 4 3 5 110.1 - 1 4 2 4 2 5 120.0 - 13 4 1 5 4 5 120.0 + 13 4 3 5 3 5 110.1 - 13 4 2 5 2 5 120.0 + 6 2 4 6 2 5 110.1 - 5 2 6 7 6 5 120.0 + 5 2 4 7 2 5 110.1 - 10 2 5 8 7 5 120.0 - 10 2 6 8 6 5 120.0 + 10 2 4 8 2 5 113.6 + 9 10 2 9 8 5 110.1 - 8 10 9 10 9 5 120.0 + 8 10 2 10 8 5 107.5 + 15 14 7 12 11 5 120.0 - 16 14 15 13 12 5 120.0 + 16 14 7 13 11 5 120.0 - 12 7 14 14 11 5 120.0 + 11 12 7 15 14 5 120.0 - 17 10 8 16 10 5 120.0 - 17 10 9 16 9 5 120.0 + 17 10 2 16 8 5 110.1 - 18 12 11 17 15 5 120.0 + 18 12 7 17 14 5 120.0 + 19 8 10 18 10 5 120.0 27 - 8 7 12 18 + 2 29 4 60.0 0.10369 + 8 7 12 11 + 2 24 1 0 0.0199852 + 12 7 8 10 + 2 4 1 0 -0.0342923 + 12 7 8 14 - 2 3 3 180 -0.0494416 - 8 7 14 16 + 3 22 4 60.0 0 + 8 7 14 15 + 3 20 1 0 0 - 14 7 8 10 + 3 4 5 180.0 0.0594522 + 7 8 10 2 + 4 19 3 -85 -0.071969 + 11 12 7 18 - 24 29 3 180 0 + 15 14 7 16 - 20 22 3 180 0.0300647 + 2 4 3 1 - 5 6 3 120 0 - 13 4 3 1 - 9 6 5 120.0 0 + 2 4 3 13 - 5 9 4 -120 -0.00640125 - 6 2 4 3 + 11 5 4 60.0 -0.00787366 - 5 2 4 6 - 13 11 5 120.0 0 - 5 2 4 3 + 13 5 4 60.0 0.0108851 + 8 10 2 9 - 19 17 3 120 0.00524969 + 4 2 10 8 + 16 19 3 -65 -0.0722412 - 4 2 10 9 + 16 17 4 60.0 0 + 10 2 4 5 - 16 13 3 120 0 + 10 2 4 6 - 16 11 4 -120 0 + 10 2 4 3 + 16 5 4 -167 -0.0840312 + 8 10 2 17 - 19 27 4 -120 0 - 17 10 2 9 - 27 17 5 120.0 -0.0489773 - 17 10 2 4 + 27 16 5 180.0 0.00383373 - 19 8 10 2 + 30 19 4 60.0 0 + 7 8 10 19 - 4 30 3 180 0 0 -1 -1 -1