REMARK Name = BDB026775 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.638 1.215 0.736 0.00 0.00 +0.209 C ATOM 2 C LIG 1 -0.431 2.263 1.116 0.00 0.00 +0.250 C ATOM 3 O LIG 1 -0.139 3.308 1.692 0.00 0.00 -0.272 OA ATOM 4 N LIG 1 -1.740 1.850 0.762 0.00 0.00 -0.258 N ATOM 5 C LIG 1 -1.825 0.692 -0.166 0.00 0.00 +0.145 C ATOM 6 C LIG 1 -1.008 -0.518 0.405 0.00 0.00 +0.174 C ATOM 7 O LIG 1 0.158 -0.075 1.135 0.00 0.00 -0.357 OA ENDROOT BRANCH 5 8 ATOM 8 C LIG 1 -3.189 0.418 -0.800 0.00 0.00 -0.024 A ATOM 9 C LIG 1 -3.779 1.421 -1.597 0.00 0.00 +0.007 A ATOM 10 C LIG 1 -5.016 1.218 -2.214 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -5.678 0.007 -2.050 0.00 0.00 +0.041 A ATOM 12 CL LIG 1 -7.199 -0.248 -2.812 0.00 0.00 -0.084 Cl ATOM 13 C LIG 1 -5.113 -1.002 -1.276 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -3.875 -0.800 -0.655 0.00 0.00 +0.007 A ENDBRANCH 5 8 BRANCH 6 15 ATOM 15 C LIG 1 -0.500 -1.583 -0.563 0.00 0.00 -0.017 A ATOM 16 C LIG 1 -0.638 -1.514 -1.957 0.00 0.00 +0.007 A ATOM 17 C LIG 1 -0.131 -2.529 -2.779 0.00 0.00 +0.020 A ATOM 18 C LIG 1 0.526 -3.620 -2.218 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 1.147 -4.860 -3.235 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 0.682 -3.709 -0.840 0.00 0.00 +0.020 A ATOM 21 C LIG 1 0.171 -2.699 -0.021 0.00 0.00 +0.007 A ENDBRANCH 6 15 BRANCH 4 22 ATOM 22 C LIG 1 -2.867 2.388 1.460 0.00 0.00 +0.055 A ATOM 23 C LIG 1 -3.923 1.598 1.916 0.00 0.00 +0.134 A ATOM 24 N LIG 1 -5.011 2.057 2.586 0.00 0.00 -0.261 NA ATOM 25 C LIG 1 -5.053 3.381 2.832 0.00 0.00 +0.111 A ATOM 26 C LIG 1 -4.058 4.259 2.445 0.00 0.00 +0.021 A ATOM 27 C LIG 1 -2.955 3.752 1.756 0.00 0.00 +0.026 A ENDBRANCH 4 22 BRANCH 1 28 ATOM 28 C LIG 1 1.967 1.488 1.454 0.00 0.00 +0.079 C BRANCH 28 33 ATOM 29 C LIG 1 5.033 -1.120 -0.080 0.00 0.00 +0.091 A ATOM 30 C LIG 1 4.280 -1.518 1.024 0.00 0.00 +0.065 A ATOM 31 C LIG 1 3.311 -0.655 1.522 0.00 0.00 +0.128 A ATOM 32 F LIG 1 2.597 -1.043 2.587 0.00 0.00 -0.205 F ATOM 33 C LIG 1 3.071 0.593 0.933 0.00 0.00 -0.009 A ATOM 34 C LIG 1 3.829 0.972 -0.184 0.00 0.00 +0.008 A ATOM 35 C LIG 1 4.809 0.116 -0.694 0.00 0.00 +0.027 A BRANCH 29 37 ATOM 36 C LIG 1 7.701 -1.857 0.215 0.00 0.00 +0.200 C ATOM 37 S LIG 1 6.254 -2.225 -0.742 0.00 0.00 -0.006 S ATOM 38 O LIG 1 6.507 -1.825 -2.113 0.00 0.00 -0.170 OA ATOM 39 O LIG 1 5.831 -3.576 -0.426 0.00 0.00 -0.170 OA ENDBRANCH 29 37 ENDBRANCH 28 33 ENDBRANCH 1 28 TORSDOF 6