IMI Mol v1.0 19 (1.36836,0.00543004) H 3 HE1 (-0.0698599,-0.206749) (-1.19459,-1.51496) H 3 1HB (-0.0837684,-0.216373) (0.0325821,-1.53668) H 3 2HB (-0.123511,-0.212432) (0.69591,-1.16545) H 3 HD1 (-0.112085,-0.213577) (-1.36836,0.711333) H 3 HE3 (-0.107401,-0.229449) (0.87858,-0.02503) N 3 NE1 (-0.0129102,0.135757) (2.14577e-06,2.34032) H 3 HH2 (-0.342237,-0.075494) (-0.721767,1.59382) C 3 CZ3 (-0.0130382,0.137514) (-0.594521,-1.33059) C 2 CB (-0.230877,0.0824194) (-0.250969,-0.50792) C 2 CG (0.110051,0.105285) (0.501912,-0.67569) C 3 CD1 (0.121723,-0.0662931) (-0.878965,0.867398) C 3 CE3 (-0.24841,0.119063) (-0.33073,0.310537) C 3 CD2 (-0.0215713,0.152497) (0.425692,0.571661) C 3 CE2 (-0.143842,-0.219352) (0.536352,1.37873) C 3 CZ2 (-0.0431183,0.161352) (-0.0739279,1.81736) C 3 CH2 (-0.117319,-0.206817) (1.00998,1.53668) H 3 HZ2 (-0.0335884,-0.207982) (-1.11857,1.93851) H 3 HZ3 (-0.0691954,0.135064) (-0.228054,-2.34032) R 2 R4 (0.0468729,0.13589) 20 + 19 9 5 1.538 + 3 9 5 1.111 + 2 9 5 1.111 + 9 10 4 1.51 + 10 11 5 1.365 + 11 4 4 1.08 + 11 6 4 1.37 + 6 1 5 0.976 + 6 14 5 1.375 - 13 14 3 1.4 + 13 10 4 1.44 + 13 12 5 1.368 + 12 5 4 1.08 + 12 8 5 1.375 - 8 16 5 1.375 + 16 15 5 1.375 + 15 14 5 1.368 + 15 17 4 1.08 + 16 7 4 1.08 + 8 18 4 1.08 25 + 2 9 19 3 1 5 110.1 - 10 9 2 4 3 5 120.0 + 10 9 19 4 1 5 114.0 - 6 11 4 7 6 3 125 + 1 6 11 8 7 5 126.0 + 13 10 9 11 4 5 124.0 + 12 13 10 12 11 5 130.6 + 5 12 13 13 12 5 122.0 - 8 12 5 14 13 5 120.0 + 8 12 13 14 12 5 118.0 + 14 15 16 17 16 5 118.0 + 17 15 14 18 17 5 122.0 - 17 15 16 18 16 5 120.0 + 7 16 15 19 16 5 120.0 + 18 8 12 20 14 5 120.0 - 3 9 10 2 4 5 120.0 - 3 9 2 2 3 5 120.0 + 3 9 19 2 1 5 110.1 - 11 10 13 5 11 5 120.0 + 10 11 6 5 7 5 110.0 + 10 11 4 5 6 5 125.0 + 11 10 9 5 4 5 129.4 + 6 14 15 9 17 5 120.0 - 14 6 1 9 8 5 120.0 + 14 6 11 9 7 5 108.0 22 + 10 9 19 2 - 3 1 3 120 0 - 13 10 9 19 + 6 3 2 90 0.0777701 + 12 13 10 9 + 7 6 1 0 0.0245445 - 5 12 13 10 + 8 7 4 60.0 0 + 8 12 13 5 - 10 8 3 180 0 + 8 12 13 10 + 10 7 3 180 0.132965 + 18 8 12 13 + 15 10 3 180 0.0934244 + 10 9 19 3 - 3 18 4 -120 -0.00150619 - 3 9 19 2 - 18 1 5 120.0 -0.0267733 + 6 11 10 4 - 20 21 3 180 0 - 9 10 11 4 + 22 21 4 60.0 0 + 9 10 11 6 + 22 20 3 180 0.0821813 + 11 10 9 13 - 22 6 3 180 0 + 11 10 9 19 + 22 3 2 90 -0.0165265 - 1 6 11 10 + 5 20 5 180.0 -0.00150291 + 6 14 15 16 + 23 11 3 180 0.129987 + 11 6 14 15 + 25 23 3 180 0.156115 + 14 6 11 10 + 25 20 1 0 0 + 14 6 11 1 - 25 5 3 180 0 + 7 16 15 14 + 14 11 3 180 -0.0889414 - 17 15 14 6 + 12 23 4 60.0 0 + 16 15 14 17 - 11 12 3 180 0 0 -1 -1 -1