REMARK Name = BDB009595 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.272 -0.095 -0.587 0.00 0.00 -0.280 N ATOM 2 C LIG 1 -0.913 -1.424 -0.628 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.272 -1.543 0.119 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -3.044 -0.221 0.059 0.00 0.00 +0.023 C ATOM 5 C LIG 1 -2.210 0.934 0.604 0.00 0.00 +0.085 C ATOM 6 C LIG 1 -0.877 1.063 -0.124 0.00 0.00 +0.220 C ATOM 7 O LIG 1 -0.319 2.156 -0.220 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 -1.075 -1.915 -2.073 0.00 0.00 -0.026 A ATOM 9 C LIG 1 -0.713 -3.235 -2.396 0.00 0.00 +0.007 A ATOM 10 C LIG 1 -0.859 -3.716 -3.700 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -1.371 -2.884 -4.691 0.00 0.00 +0.041 A ATOM 12 CL LIG 1 -1.549 -3.475 -6.297 0.00 0.00 -0.084 Cl ATOM 13 C LIG 1 -1.742 -1.576 -4.390 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -1.599 -1.095 -3.086 0.00 0.00 +0.007 A ENDBRANCH 2 8 BRANCH 3 15 ATOM 15 C LIG 1 -2.193 -2.077 1.550 0.00 0.00 -0.041 A ATOM 16 C LIG 1 -1.113 -1.823 2.410 0.00 0.00 +0.024 A ATOM 17 C LIG 1 -1.105 -2.333 3.711 0.00 0.00 +0.041 A ATOM 18 CL LIG 1 0.234 -2.016 4.745 0.00 0.00 -0.084 Cl ATOM 19 C LIG 1 -2.170 -3.097 4.180 0.00 0.00 +0.020 A ATOM 20 C LIG 1 -3.254 -3.351 3.344 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -3.265 -2.845 2.043 0.00 0.00 +0.004 A ENDBRANCH 3 15 BRANCH 1 22 ATOM 22 C LIG 1 1.134 -0.007 -1.080 0.00 0.00 +0.185 C BRANCH 22 24 ATOM 23 C LIG 1 2.372 0.521 -3.242 0.00 0.00 +0.006 C ATOM 24 C LIG 1 1.296 0.973 -2.260 0.00 0.00 +0.030 C ENDBRANCH 22 24 BRANCH 22 25 ATOM 25 C LIG 1 2.062 0.252 0.127 0.00 0.00 +0.328 C ATOM 26 O LIG 1 1.868 -0.239 1.234 0.00 0.00 -0.249 OA BRANCH 25 27 ATOM 27 O LIG 1 3.135 1.011 -0.211 0.00 0.00 -0.458 OA BRANCH 27 28 ATOM 28 C LIG 1 4.113 1.407 0.785 0.00 0.00 +0.105 C ATOM 29 C LIG 1 4.854 0.191 1.351 0.00 0.00 +0.055 C ATOM 30 C LIG 1 5.117 2.279 0.016 0.00 0.00 +0.055 C ATOM 31 C LIG 1 3.471 2.255 1.888 0.00 0.00 +0.055 C ENDBRANCH 27 28 ENDBRANCH 25 27 ENDBRANCH 22 25 ENDBRANCH 1 22 BRANCH 5 32 ATOM 32 C LIG 1 -3.008 2.248 0.511 0.00 0.00 +0.110 C BRANCH 32 33 ATOM 33 C LIG 1 -2.546 3.259 1.494 0.00 0.00 +0.218 A ATOM 34 O LIG 1 -2.015 4.424 1.008 0.00 0.00 -0.427 OA ATOM 35 C LIG 1 -1.713 5.079 2.162 0.00 0.00 +0.332 A ATOM 36 N LIG 1 -2.048 4.417 3.244 0.00 0.00 -0.116 NA ATOM 37 N LIG 1 -2.597 3.228 2.809 0.00 0.00 -0.113 NA ENDBRANCH 32 33 ENDBRANCH 5 32 TORSDOF 9