REMARK Name = BDB017848 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.883 0.418 -0.353 0.00 0.00 -0.016 A ATOM 2 C LIG 1 3.211 -0.814 -0.268 0.00 0.00 +0.020 A ATOM 3 C LIG 1 1.876 -0.815 0.106 0.00 0.00 +0.045 A ATOM 4 C LIG 1 1.007 -1.966 0.345 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -0.196 -1.476 0.810 0.00 0.00 -0.257 N ATOM 6 C LIG 1 -0.267 -0.007 0.779 0.00 0.00 +0.192 C ATOM 7 O LIG 1 1.342 -3.124 0.185 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 1.164 0.342 0.404 0.00 0.00 +0.019 A ATOM 9 C LIG 1 1.819 1.565 0.365 0.00 0.00 +0.009 A ATOM 10 C LIG 1 3.167 1.595 -0.020 0.00 0.00 +0.007 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -0.710 0.529 2.151 0.00 0.00 +0.007 A ATOM 12 C LIG 1 0.174 0.515 3.251 0.00 0.00 +0.010 A ATOM 13 C LIG 1 -0.229 0.964 4.512 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -1.528 1.424 4.700 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 -2.027 1.974 6.250 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 -2.428 1.432 3.639 0.00 0.00 +0.020 A ATOM 17 C LIG 1 -2.024 0.979 2.379 0.00 0.00 +0.010 A ENDBRANCH 6 11 BRANCH 1 19 ATOM 18 C LIG 1 6.234 -0.035 0.400 0.00 0.00 +0.046 C ATOM 19 C LIG 1 5.359 0.479 -0.749 0.00 0.00 +0.085 C ATOM 20 C LIG 1 5.645 -0.300 -2.039 0.00 0.00 +0.046 C BRANCH 19 21 ATOM 21 O LIG 1 5.731 1.841 -0.994 0.00 0.00 -0.385 OA ATOM 22 H LIG 1 6.668 1.851 -1.252 0.00 0.00 +0.211 HD ENDBRANCH 19 21 ENDBRANCH 1 19 BRANCH 6 23 ATOM 23 O LIG 1 -1.180 0.290 -0.287 0.00 0.00 -0.346 OA BRANCH 23 24 ATOM 24 C LIG 1 -1.186 1.620 -0.800 0.00 0.00 +0.181 C BRANCH 24 25 ATOM 25 C LIG 1 -2.250 1.685 -1.874 0.00 0.00 +0.091 C ATOM 26 C LIG 1 -3.712 1.563 -1.458 0.00 0.00 +0.021 C ATOM 27 C LIG 1 -3.176 2.894 -1.885 0.00 0.00 +0.021 C BRANCH 25 28 ATOM 28 C LIG 1 -1.869 1.081 -3.187 0.00 0.00 +0.313 C ATOM 29 O LIG 1 -1.643 1.753 -4.179 0.00 0.00 -0.250 OA BRANCH 28 30 ATOM 30 O LIG 1 -1.796 -0.268 -3.145 0.00 0.00 -0.480 OA ATOM 31 H LIG 1 -1.952 -0.604 -2.236 0.00 0.00 +0.295 HD ENDBRANCH 28 30 ENDBRANCH 25 28 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 6 23 BRANCH 5 32 ATOM 32 C LIG 1 -1.295 -2.345 1.192 0.00 0.00 +0.146 C BRANCH 32 33 ATOM 33 C LIG 1 -2.374 -2.458 0.142 0.00 0.00 -0.030 A ATOM 34 C LIG 1 -3.661 -1.956 0.385 0.00 0.00 +0.006 A ATOM 35 C LIG 1 -4.657 -2.062 -0.588 0.00 0.00 +0.020 A ATOM 36 C LIG 1 -4.374 -2.674 -1.807 0.00 0.00 +0.041 A ATOM 37 CL LIG 1 -5.599 -2.788 -3.009 0.00 0.00 -0.084 Cl ATOM 38 C LIG 1 -3.103 -3.187 -2.060 0.00 0.00 +0.020 A ATOM 39 C LIG 1 -2.107 -3.083 -1.087 0.00 0.00 +0.006 A ENDBRANCH 32 33 ENDBRANCH 5 32 TORSDOF 10