REMARK Name = BDB062104 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.277 1.089 -0.003 0.00 0.00 +0.111 A ATOM 2 N LIG 1 -0.501 0.010 -0.392 0.00 0.00 -0.324 N ATOM 3 C LIG 1 -1.821 0.422 -0.381 0.00 0.00 +0.069 A ATOM 4 C LIG 1 -1.765 1.745 0.047 0.00 0.00 +0.090 A ATOM 5 C LIG 1 -2.946 2.489 0.184 0.00 0.00 +0.038 A ATOM 6 C LIG 1 -4.173 1.880 -0.115 0.00 0.00 -0.011 A ATOM 7 C LIG 1 -4.207 0.549 -0.547 0.00 0.00 +0.011 A ATOM 8 C LIG 1 -3.035 -0.206 -0.688 0.00 0.00 +0.028 A ATOM 9 N LIG 1 -0.474 2.133 0.280 0.00 0.00 -0.232 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -5.407 2.626 0.016 0.00 0.00 +0.047 A ATOM 11 C LIG 1 -5.852 3.219 1.178 0.00 0.00 +0.142 A ATOM 12 C LIG 1 -5.335 3.329 2.555 0.00 0.00 +0.090 C ATOM 13 O LIG 1 -7.051 3.817 0.942 0.00 0.00 -0.359 OA ATOM 14 N LIG 1 -7.419 3.621 -0.375 0.00 0.00 -0.083 NA ATOM 15 C LIG 1 -6.428 2.911 -0.929 0.00 0.00 +0.088 A ATOM 16 C LIG 1 -6.497 2.535 -2.360 0.00 0.00 +0.070 C ENDBRANCH 6 10 BRANCH 2 17 ATOM 17 C LIG 1 -0.007 -1.316 -0.752 0.00 0.00 +0.089 C ATOM 18 C LIG 1 -0.241 -1.660 -2.228 0.00 0.00 +0.027 C ATOM 19 C LIG 1 0.468 -2.961 -2.632 0.00 0.00 +0.033 C ATOM 20 C LIG 1 0.606 -3.969 -1.486 0.00 0.00 +0.115 C ATOM 21 C LIG 1 -0.511 -3.815 -0.458 0.00 0.00 +0.033 C ATOM 22 C LIG 1 -0.508 -2.426 0.195 0.00 0.00 +0.027 C BRANCH 20 23 ATOM 23 O LIG 1 1.859 -3.750 -0.836 0.00 0.00 -0.392 OA ATOM 24 H LIG 1 2.002 -4.498 -0.229 0.00 0.00 +0.210 HD ENDBRANCH 20 23 ENDBRANCH 2 17 BRANCH 1 25 ATOM 25 C LIG 1 1.771 1.085 0.079 0.00 0.00 +0.079 C BRANCH 25 26 ATOM 26 C LIG 1 2.258 0.480 1.397 0.00 0.00 +0.043 C BRANCH 26 31 ATOM 27 C LIG 1 6.563 -0.028 1.379 0.00 0.00 +0.138 A ATOM 28 C LIG 1 5.979 1.122 1.933 0.00 0.00 +0.083 A ATOM 29 CL LIG 1 6.946 2.382 2.621 0.00 0.00 -0.080 Cl ATOM 30 C LIG 1 4.589 1.287 1.944 0.00 0.00 +0.027 A ATOM 31 C LIG 1 3.756 0.300 1.406 0.00 0.00 -0.045 A ATOM 32 C LIG 1 4.336 -0.845 0.848 0.00 0.00 +0.007 A ATOM 33 C LIG 1 5.726 -1.009 0.836 0.00 0.00 +0.047 A BRANCH 27 35 ATOM 34 C LIG 1 8.542 -1.254 0.841 0.00 0.00 +0.277 C ATOM 35 O LIG 1 7.931 -0.105 1.411 0.00 0.00 -0.494 OA ENDBRANCH 27 35 ENDBRANCH 26 31 ENDBRANCH 25 26 ENDBRANCH 1 25 TORSDOF 7