IMI Mol v1.0 17 (0.0245321,-2.09241) R 2 R4 (0.0564622,0.121495) (-0.542851,0.678805) H 3 1HE (-0.0871244,-0.201823) (-0.832323,0.00255865) H 3 1HD (-0.0766404,-0.218551) (0.223229,2.09241) H 3 2HZ (0.00175878,-0.211491) (0.832323,0.683155) H 3 2HE (-0.0943523,-0.215173) (-0.156725,0.153509) C 2 CD (-0.212262,0.0894786) (-0.635947,-0.684351) H 3 1HG (-0.0930242,-0.215611) (0.142004,0.846016) C 2 CE (0.0937835,0.102309) (0.459814,-1.38165) H 3 2HB (-0.126831,-0.220281) (-0.224779,-1.23067) C 2 CB (-0.225204,0.105718) (0.57526,0.0118286) H 3 2HD (-0.0712843,-0.209817) (0.0728991,-0.518061) C 2 CG (0.076732,0.102309) (-0.785369,-1.3692) H 3 1HB (-0.0425979,-0.241731) (0.800483,-0.722831) H 3 2HG (-0.125518,-0.18613) (-0.146473,1.50566) N 2 NZ (-0.177516,0.12327) (-0.738794,1.31743) H 3 1HZ (-0.0531745,-0.192478) (0.670773,1.38103) H 3 3HZ (-0.0857978,-0.202081) 16 + 1 10 5 1.538 + 10 13 5 1.111 + 10 9 5 1.111 + 10 12 4 1.53 + 12 6 4 1.53 + 6 8 4 1.53 + 8 15 4 1.48 + 15 4 4 1.04 + 15 16 4 1.04 + 15 17 4 1.04 + 8 5 5 1.111 + 8 2 5 1.111 + 6 3 5 1.111 + 6 11 5 1.111 + 12 14 5 1.111 + 12 7 5 1.111 30 + 1 10 12 1 4 5 113.5 + 1 10 9 1 3 5 110.1 + 1 10 13 1 2 5 110.1 - 3 6 11 13 14 5 120.0 - 3 6 8 13 6 5 120.0 + 3 6 12 13 5 5 110.1 - 11 6 8 14 6 5 120.0 + 11 6 12 14 5 5 110.1 - 14 12 7 15 16 5 120.0 - 14 12 6 15 5 5 120.0 + 14 12 10 15 4 5 110.1 - 9 10 13 3 2 5 120.0 - 12 10 9 4 3 5 120.0 - 12 10 13 4 2 5 120.0 + 6 12 10 5 4 5 113.6 + 8 6 12 6 5 5 113.6 + 15 8 6 7 6 3 110 + 4 15 8 8 7 5 109.5 - 16 15 4 9 8 5 120.0 + 16 15 8 9 7 5 109.5 - 17 15 16 10 9 5 109.5 - 17 15 4 10 8 5 120.0 + 17 15 8 10 7 5 109.5 - 5 8 15 11 7 5 120.0 + 5 8 6 11 6 5 110.1 - 2 8 5 12 11 5 120.0 - 2 8 15 12 7 5 120.0 + 2 8 6 12 6 5 110.1 - 7 12 6 16 5 5 120.0 + 7 12 10 16 4 5 110.1 27 - 1 10 12 7 + 1 30 4 60.0 -0.0116314 + 1 10 12 6 + 1 15 5 180.0 0.0968912 - 1 10 12 14 + 1 11 5 180.0 -0.0936675 + 12 10 1 13 - 1 3 5 120.0 0 + 12 10 1 9 - 1 2 6 -120.0 -0.0172542 - 9 10 1 13 - 2 3 5 120.0 0.165163 + 8 6 12 3 - 16 6 5 120.0 0 - 3 6 12 10 + 6 15 4 60.0 -0.0570106 - 3 6 12 11 - 6 8 5 120.0 -0.026103 + 8 6 12 11 - 16 8 6 -120.0 0 - 11 6 12 10 + 8 15 4 60.0 -0.0741715 - 14 12 10 7 - 11 30 5 120.0 -0.00141107 + 6 12 10 14 - 15 11 6 -120.0 5.88961e-05 + 8 6 12 10 + 16 15 5 180.0 0.11473 + 15 8 6 12 + 17 16 5 180.0 -0.0864086 - 4 15 8 6 + 18 17 5 180.0 0 + 16 15 8 4 - 20 18 5 120.0 -0.0146457 + 16 15 8 6 + 20 17 5 180.0 0.020098 + 15 8 6 5 - 17 25 6 -120.0 0 - 5 8 6 12 + 25 16 4 60.0 0 - 2 8 6 5 - 28 25 5 120.0 -0.00667017 + 15 8 6 2 - 17 28 5 120.0 0.00230339 - 2 8 6 12 + 28 16 4 60.0 0.0231883 + 6 12 10 7 - 15 30 5 120.0 0 + 16 15 8 17 - 20 23 6 -120.0 0.0287291 - 4 15 8 17 - 18 23 5 120.0 0.00791335 - 17 15 8 6 + 23 17 4 60.0 0 0 -1 -1 -1