REMARK Name = BDB031492 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.172 -0.779 0.504 0.00 0.00 +0.195 C ATOM 2 N LIG 1 -0.464 -0.733 -0.941 0.00 0.00 -0.256 N ATOM 3 C LIG 1 0.689 -0.537 -1.688 0.00 0.00 +0.250 C ATOM 4 O LIG 1 0.827 -0.591 -2.896 0.00 0.00 -0.270 OA ATOM 5 C LIG 1 1.798 -0.342 -0.759 0.00 0.00 +0.048 A ATOM 6 C LIG 1 3.133 -0.094 -1.041 0.00 0.00 +0.020 A ATOM 7 C LIG 1 4.041 -0.009 0.029 0.00 0.00 -0.013 A ATOM 8 C LIG 1 3.539 -0.169 1.345 0.00 0.00 +0.045 A ATOM 9 C LIG 1 2.185 -0.420 1.586 0.00 0.00 +0.132 A ATOM 10 F LIG 1 1.754 -0.572 2.844 0.00 0.00 -0.205 F ATOM 11 C LIG 1 1.312 -0.516 0.526 0.00 0.00 +0.054 A ENDROOT BRANCH 1 12 ATOM 12 C LIG 1 -0.503 -2.124 1.167 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -0.041 -3.336 0.610 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -0.336 -4.565 1.208 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -1.089 -4.603 2.376 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -1.456 -6.115 3.110 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -1.544 -3.423 2.955 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -1.248 -2.194 2.358 0.00 0.00 +0.010 A ENDBRANCH 1 12 BRANCH 7 19 ATOM 19 C LIG 1 5.524 0.259 -0.223 0.00 0.00 +0.085 C ATOM 20 C LIG 1 6.121 -0.750 -1.213 0.00 0.00 +0.046 C ATOM 21 C LIG 1 5.732 1.694 -0.722 0.00 0.00 +0.046 C BRANCH 19 22 ATOM 22 O LIG 1 6.251 0.119 1.002 0.00 0.00 -0.385 OA ATOM 23 H LIG 1 7.189 0.290 0.812 0.00 0.00 +0.211 HD ENDBRANCH 19 22 ENDBRANCH 7 19 BRANCH 1 24 ATOM 24 O LIG 1 -0.700 0.360 1.193 0.00 0.00 -0.346 OA BRANCH 24 25 ATOM 25 C LIG 1 -1.998 0.806 0.823 0.00 0.00 +0.182 C BRANCH 25 26 ATOM 26 C LIG 1 -2.493 1.854 1.777 0.00 0.00 +0.058 C ATOM 27 C LIG 1 -2.230 1.753 3.261 0.00 0.00 +0.023 C ATOM 28 C LIG 1 -1.605 2.865 2.458 0.00 0.00 +0.023 C BRANCH 26 30 ATOM 29 C LIG 1 -3.679 3.596 0.042 0.00 0.00 +0.107 C ATOM 30 S LIG 1 -4.187 2.438 1.337 0.00 0.00 -0.038 S ATOM 31 O LIG 1 -4.743 3.344 2.610 0.00 0.00 -0.162 OA ENDBRANCH 26 30 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 1 24 BRANCH 2 32 ATOM 32 C LIG 1 -1.633 -1.374 -1.545 0.00 0.00 +0.166 C BRANCH 32 33 ATOM 33 C LIG 1 -2.512 -0.448 -2.367 0.00 0.00 +0.059 A ATOM 34 N LIG 1 -3.641 0.027 -1.770 0.00 0.00 -0.257 NA ATOM 35 C LIG 1 -4.457 0.815 -2.517 0.00 0.00 +0.131 A ATOM 36 C LIG 1 -4.194 1.181 -3.826 0.00 0.00 +0.059 A ATOM 37 CL LIG 1 -5.269 2.200 -4.691 0.00 0.00 -0.082 Cl ATOM 38 C LIG 1 -3.034 0.704 -4.418 0.00 0.00 +0.023 A ATOM 39 C LIG 1 -2.184 -0.125 -3.684 0.00 0.00 +0.026 A ENDBRANCH 32 33 ENDBRANCH 2 32 TORSDOF 9