REMARK Name = BDB023025 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.799 -0.164 1.429 0.00 0.00 +0.252 C ATOM 2 C LIG 1 0.373 1.236 0.977 0.00 0.00 +0.195 C ATOM 3 C LIG 1 -1.122 1.198 1.227 0.00 0.00 +0.180 C ATOM 4 C LIG 1 -1.494 -0.236 0.862 0.00 0.00 +0.197 C ATOM 5 O LIG 1 -0.326 -1.036 1.198 0.00 0.00 -0.344 OA ENDROOT BRANCH 4 6 ATOM 6 C LIG 1 -1.821 -0.439 -0.634 0.00 0.00 +0.239 C ATOM 7 C LIG 1 -3.170 0.019 -1.064 0.00 0.00 +0.009 A ATOM 8 C LIG 1 -3.926 -1.078 -1.437 0.00 0.00 +0.067 A ATOM 9 C LIG 1 -5.234 -0.985 -1.885 0.00 0.00 +0.035 A ATOM 10 C LIG 1 -5.787 0.288 -1.964 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -5.036 1.420 -1.611 0.00 0.00 +0.020 A ATOM 12 CL LIG 1 -7.405 0.482 -2.514 0.00 0.00 -0.084 Cl ATOM 13 C LIG 1 -3.122 -2.281 -1.310 0.00 0.00 +0.340 C ATOM 14 O LIG 1 -3.474 -3.417 -1.552 0.00 0.00 -0.245 OA ATOM 15 C LIG 1 -3.714 1.290 -1.163 0.00 0.00 +0.009 A ATOM 16 O LIG 1 -1.891 -1.873 -0.896 0.00 0.00 -0.450 OA ENDBRANCH 4 6 BRANCH 1 21 ATOM 17 C LIG 1 5.375 -0.321 -0.185 0.00 0.00 +0.129 A ATOM 18 C LIG 1 4.059 -0.791 -0.073 0.00 0.00 +0.058 A ATOM 19 C LIG 1 3.318 -1.900 -0.564 0.00 0.00 +0.033 A ATOM 20 C LIG 1 2.031 -1.791 -0.080 0.00 0.00 +0.091 A ATOM 21 N LIG 1 1.962 -0.659 0.696 0.00 0.00 -0.303 N ATOM 22 C LIG 1 3.190 -0.037 0.703 0.00 0.00 +0.148 A ATOM 23 N LIG 1 3.481 1.110 1.348 0.00 0.00 -0.218 NA ATOM 24 C LIG 1 4.773 1.452 1.174 0.00 0.00 +0.225 A ATOM 25 N LIG 1 5.714 0.819 0.449 0.00 0.00 -0.220 NA BRANCH 17 26 ATOM 26 N LIG 1 6.357 -0.954 -0.928 0.00 0.00 -0.343 N ATOM 27 H LIG 1 7.139 -0.336 -1.111 0.00 0.00 +0.144 HD ATOM 28 H LIG 1 6.027 -1.515 -1.700 0.00 0.00 +0.144 HD ENDBRANCH 17 26 ENDBRANCH 1 21 BRANCH 2 29 ATOM 29 O LIG 1 0.961 2.308 1.717 0.00 0.00 -0.385 OA ATOM 30 H LIG 1 1.933 2.161 1.685 0.00 0.00 +0.210 HD ENDBRANCH 2 29 BRANCH 3 31 ATOM 31 O LIG 1 -1.372 1.430 2.620 0.00 0.00 -0.386 OA ATOM 32 H LIG 1 -0.760 2.152 2.879 0.00 0.00 +0.210 HD ENDBRANCH 3 31 TORSDOF 5