REMARK Name = BDB062159 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.875 0.969 1.092 0.00 0.00 -0.312 N ATOM 2 C LIG 1 -1.046 1.288 0.053 0.00 0.00 +0.167 A ATOM 3 C LIG 1 0.148 0.645 0.340 0.00 0.00 +0.148 A ATOM 4 C LIG 1 1.196 0.785 -0.593 0.00 0.00 +0.151 A ATOM 5 N LIG 1 0.968 1.548 -1.691 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 -0.247 2.115 -1.830 0.00 0.00 +0.226 A ATOM 7 CL LIG 1 -0.452 3.067 -3.238 0.00 0.00 -0.041 Cl ATOM 8 N LIG 1 0.067 -0.021 1.546 0.00 0.00 -0.231 NA ATOM 9 N LIG 1 -1.315 2.052 -1.016 0.00 0.00 -0.198 NA ATOM 10 C LIG 1 -1.155 0.209 1.977 0.00 0.00 +0.201 A ENDROOT BRANCH 4 11 ATOM 11 N LIG 1 2.425 0.150 -0.403 0.00 0.00 -0.323 N ATOM 12 H LIG 1 2.527 -0.144 0.567 0.00 0.00 +0.148 HD BRANCH 11 13 ATOM 13 C LIG 1 3.570 0.847 -0.957 0.00 0.00 +0.138 C BRANCH 13 14 ATOM 14 C LIG 1 4.831 0.115 -0.559 0.00 0.00 -0.029 A ATOM 15 C LIG 1 5.152 -1.114 -1.157 0.00 0.00 +0.019 A ATOM 16 C LIG 1 6.308 -1.797 -0.780 0.00 0.00 +0.014 A ATOM 17 I LIG 1 6.772 -3.615 -1.676 0.00 0.00 -0.044 I ATOM 18 C LIG 1 7.154 -1.270 0.195 0.00 0.00 +0.014 A ATOM 19 C LIG 1 6.838 -0.054 0.800 0.00 0.00 +0.001 A ATOM 20 C LIG 1 5.681 0.634 0.428 0.00 0.00 +0.005 A ENDBRANCH 13 14 ENDBRANCH 11 13 ENDBRANCH 4 11 BRANCH 1 21 ATOM 21 C LIG 1 -3.248 1.396 1.264 0.00 0.00 +0.159 C BRANCH 21 23 ATOM 22 C LIG 1 -4.224 -0.982 0.966 0.00 0.00 +0.176 C ATOM 23 C LIG 1 -4.292 0.497 0.599 0.00 0.00 +0.169 C ATOM 24 O LIG 1 -4.232 0.554 -0.838 0.00 0.00 -0.370 OA ATOM 25 C LIG 1 -4.578 -0.749 -1.351 0.00 0.00 +0.194 C ATOM 26 C LIG 1 -5.026 -1.600 -0.167 0.00 0.00 +0.171 C BRANCH 22 27 ATOM 27 O LIG 1 -4.787 -1.245 2.243 0.00 0.00 -0.387 OA ATOM 28 H LIG 1 -5.750 -1.340 2.082 0.00 0.00 +0.210 HD ENDBRANCH 22 27 BRANCH 26 29 ATOM 29 O LIG 1 -6.421 -1.424 0.124 0.00 0.00 -0.387 OA ATOM 30 H LIG 1 -6.918 -1.676 -0.675 0.00 0.00 +0.210 HD ENDBRANCH 26 29 ENDBRANCH 21 23 ENDBRANCH 1 21 TORSDOF 7