REMARK Name = BDB061017 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.686 -1.058 4.342 0.00 0.00 +0.046 C ATOM 2 C LIG 1 -0.774 -0.683 3.210 0.00 0.00 -0.024 A ATOM 3 C LIG 1 -1.084 0.280 2.238 0.00 0.00 +0.110 A ATOM 4 C LIG 1 -0.160 0.602 1.225 0.00 0.00 +0.052 A ATOM 5 C LIG 1 1.072 -0.050 1.141 0.00 0.00 +0.035 A ATOM 6 C LIG 1 1.373 -1.025 2.087 0.00 0.00 +0.023 A ATOM 7 C LIG 1 0.465 -1.335 3.108 0.00 0.00 +0.007 A ENDROOT BRANCH 5 8 ATOM 8 N LIG 1 1.933 0.333 0.091 0.00 0.00 -0.284 N ATOM 9 H LIG 1 1.598 1.084 -0.500 0.00 0.00 +0.155 HD ATOM 10 C LIG 1 3.186 -0.193 -0.212 0.00 0.00 +0.239 C ATOM 11 O LIG 1 3.742 -1.111 0.384 0.00 0.00 -0.273 OA BRANCH 10 12 ATOM 12 C LIG 1 3.814 0.512 -1.423 0.00 0.00 +0.243 C BRANCH 12 13 ATOM 13 N LIG 1 5.132 -0.029 -1.722 0.00 0.00 -0.219 N ATOM 14 C LIG 1 6.226 0.433 -0.993 0.00 0.00 +0.288 A ATOM 15 O LIG 1 6.144 1.360 -0.188 0.00 0.00 -0.265 OA ATOM 16 C LIG 1 7.523 -0.255 -1.254 0.00 0.00 +0.126 A ATOM 17 CL LIG 1 8.899 0.294 -0.364 0.00 0.00 -0.076 Cl ATOM 18 C LIG 1 7.582 -1.246 -2.144 0.00 0.00 +0.084 A ATOM 19 CL LIG 1 8.988 -2.136 -2.566 0.00 0.00 -0.080 Cl ATOM 20 C LIG 1 6.337 -1.598 -2.838 0.00 0.00 +0.154 A ATOM 21 N LIG 1 5.186 -1.038 -2.656 0.00 0.00 -0.175 NA ENDBRANCH 12 13 ENDBRANCH 10 12 ENDBRANCH 5 8 BRANCH 3 22 ATOM 22 S LIG 1 -2.636 1.162 2.182 0.00 0.00 +0.061 S ATOM 23 O LIG 1 -3.626 0.508 3.009 0.00 0.00 -0.153 OA ATOM 24 O LIG 1 -2.316 2.564 2.350 0.00 0.00 -0.153 OA BRANCH 22 25 ATOM 25 N LIG 1 -3.140 0.916 0.547 0.00 0.00 -0.177 NA ATOM 26 C LIG 1 -4.209 1.869 0.138 0.00 0.00 +0.109 C ATOM 27 C LIG 1 -4.349 1.943 -1.383 0.00 0.00 +0.017 C ATOM 28 C LIG 1 -5.064 0.734 -1.978 0.00 0.00 +0.001 C ATOM 29 C LIG 1 -4.175 -0.477 -2.249 0.00 0.00 +0.001 C ATOM 30 C LIG 1 -3.088 -0.791 -1.222 0.00 0.00 +0.017 C ATOM 31 C LIG 1 -3.472 -0.505 0.225 0.00 0.00 +0.109 C ENDBRANCH 22 25 ENDBRANCH 3 22 TORSDOF 5