REMARK Name = BDB060500 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.891 -0.020 1.289 0.00 0.00 -0.314 N ATOM 2 C LIG 1 -0.914 0.921 1.124 0.00 0.00 +0.167 A ATOM 3 C LIG 1 0.257 0.196 0.967 0.00 0.00 +0.148 A ATOM 4 C LIG 1 1.444 0.930 0.768 0.00 0.00 +0.151 A ATOM 5 N LIG 1 1.353 2.283 0.735 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 0.141 2.846 0.910 0.00 0.00 +0.226 A ATOM 7 CL LIG 1 0.111 4.556 0.855 0.00 0.00 -0.041 Cl ATOM 8 N LIG 1 0.001 -1.159 1.031 0.00 0.00 -0.231 NA ATOM 9 N LIG 1 -1.053 2.254 1.109 0.00 0.00 -0.198 NA ATOM 10 C LIG 1 -1.293 -1.251 1.251 0.00 0.00 +0.201 A ENDROOT BRANCH 4 11 ATOM 11 N LIG 1 2.677 0.291 0.623 0.00 0.00 -0.323 N ATOM 12 H LIG 1 2.550 -0.693 0.393 0.00 0.00 +0.148 HD BRANCH 11 13 ATOM 13 C LIG 1 3.652 0.997 -0.185 0.00 0.00 +0.138 C BRANCH 13 14 ATOM 14 C LIG 1 4.872 0.122 -0.360 0.00 0.00 -0.029 A ATOM 15 C LIG 1 5.730 -0.115 0.726 0.00 0.00 +0.019 A ATOM 16 C LIG 1 6.851 -0.931 0.570 0.00 0.00 +0.014 A ATOM 17 I LIG 1 8.113 -1.273 2.187 0.00 0.00 -0.044 I ATOM 18 C LIG 1 7.129 -1.521 -0.662 0.00 0.00 +0.014 A ATOM 19 C LIG 1 6.278 -1.296 -1.744 0.00 0.00 +0.001 A ATOM 20 C LIG 1 5.154 -0.481 -1.594 0.00 0.00 +0.005 A ENDBRANCH 13 14 ENDBRANCH 11 13 ENDBRANCH 4 11 BRANCH 1 21 ATOM 21 C LIG 1 -3.303 0.239 1.499 0.00 0.00 +0.141 C BRANCH 21 23 ATOM 22 C LIG 1 -4.048 -0.144 -0.936 0.00 0.00 +0.158 C ATOM 23 C LIG 1 -4.009 0.812 0.265 0.00 0.00 +0.097 C ATOM 24 S LIG 1 -5.780 1.094 0.694 0.00 0.00 -0.150 S ATOM 25 C LIG 1 -6.443 -0.169 -0.427 0.00 0.00 +0.103 C ATOM 26 C LIG 1 -5.258 -1.069 -0.757 0.00 0.00 +0.154 C BRANCH 22 27 ATOM 27 O LIG 1 -4.184 0.602 -2.155 0.00 0.00 -0.388 OA ATOM 28 H LIG 1 -4.671 0.030 -2.782 0.00 0.00 +0.210 HD ENDBRANCH 22 27 BRANCH 26 29 ATOM 29 O LIG 1 -5.500 -1.784 -1.969 0.00 0.00 -0.388 OA ATOM 30 H LIG 1 -4.790 -2.443 -2.076 0.00 0.00 +0.210 HD ENDBRANCH 26 29 ENDBRANCH 21 23 ENDBRANCH 1 21 TORSDOF 7