REMARK Name = BDB022316 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.515 0.543 -0.535 0.00 0.00 +0.042 A ATOM 2 C LIG 1 0.098 0.560 -0.085 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -0.455 1.728 0.475 0.00 0.00 +0.054 A ATOM 4 C LIG 1 -1.786 1.695 0.921 0.00 0.00 +0.028 A ATOM 5 C LIG 1 -2.572 0.544 0.787 0.00 0.00 +0.025 A ATOM 6 C LIG 1 -2.055 -0.610 0.206 0.00 0.00 +0.032 A ATOM 7 N LIG 1 0.339 2.913 0.566 0.00 0.00 -0.306 N ATOM 8 C LIG 1 1.650 2.941 0.111 0.00 0.00 +0.254 A ATOM 9 O LIG 1 2.396 3.918 0.174 0.00 0.00 -0.268 OA ATOM 10 C LIG 1 -0.725 -0.580 -0.232 0.00 0.00 +0.035 A ATOM 11 C LIG 1 2.200 1.691 -0.450 0.00 0.00 +0.093 A ENDROOT BRANCH 1 12 ATOM 12 N LIG 1 2.032 -0.669 -1.001 0.00 0.00 -0.334 N ATOM 13 H LIG 1 1.762 -1.426 -0.368 0.00 0.00 +0.147 HD BRANCH 12 15 ATOM 14 C LIG 1 3.467 -2.092 -2.364 0.00 0.00 +0.036 C ATOM 15 C LIG 1 3.435 -0.903 -1.404 0.00 0.00 +0.135 C BRANCH 15 16 ATOM 16 C LIG 1 4.324 -1.197 -0.196 0.00 0.00 +0.149 A ATOM 17 N LIG 1 3.844 -2.046 0.746 0.00 0.00 -0.238 NA ATOM 18 C LIG 1 4.643 -2.275 1.804 0.00 0.00 +0.114 A ATOM 19 C LIG 1 5.885 -1.708 1.956 0.00 0.00 +0.039 A ATOM 20 C LIG 1 6.285 -0.871 0.942 0.00 0.00 +0.114 A ATOM 21 N LIG 1 5.534 -0.602 -0.142 0.00 0.00 -0.238 NA ENDBRANCH 15 16 ENDBRANCH 12 15 ENDBRANCH 1 12 BRANCH 6 22 ATOM 22 N LIG 1 -2.818 -1.773 -0.006 0.00 0.00 -0.313 N ATOM 23 H LIG 1 -2.250 -2.618 -0.035 0.00 0.00 +0.152 HD BRANCH 22 24 ATOM 24 C LIG 1 -4.209 -1.968 -0.159 0.00 0.00 +0.053 A ATOM 25 C LIG 1 -4.829 -3.163 0.254 0.00 0.00 +0.110 A ATOM 26 C LIG 1 -6.207 -3.267 0.115 0.00 0.00 +0.148 A ATOM 27 CL LIG 1 -7.098 -4.668 0.578 0.00 0.00 -0.061 Cl ATOM 28 N LIG 1 -7.001 -2.296 -0.391 0.00 0.00 -0.242 NA ATOM 29 C LIG 1 -6.391 -1.162 -0.780 0.00 0.00 +0.114 A ATOM 30 C LIG 1 -5.025 -0.955 -0.680 0.00 0.00 +0.044 A BRANCH 25 31 ATOM 31 C LIG 1 -4.067 -4.237 0.804 0.00 0.00 +0.104 C ATOM 32 N LIG 1 -3.401 -5.088 1.229 0.00 0.00 -0.191 NA ENDBRANCH 25 31 ENDBRANCH 22 24 ENDBRANCH 6 22 BRANCH 7 33 ATOM 33 C LIG 1 -0.224 4.174 1.060 0.00 0.00 +0.153 C BRANCH 33 34 ATOM 34 C LIG 1 -1.092 4.901 0.022 0.00 0.00 +0.177 C BRANCH 34 35 ATOM 35 O LIG 1 -0.310 5.368 -1.070 0.00 0.00 -0.393 OA ATOM 36 H LIG 1 -0.910 5.799 -1.701 0.00 0.00 +0.209 HD ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 7 33 TORSDOF 9