REMARK Name = BDB052698 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.999 0.329 -0.206 0.00 0.00 +0.044 C ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 -2.323 0.472 -0.028 0.00 0.00 +0.121 A ATOM 3 C LIG 1 -1.654 -0.752 -0.084 0.00 0.00 +0.046 A ATOM 4 C LIG 1 -0.260 -0.802 -0.146 0.00 0.00 +0.007 A ATOM 5 C LIG 1 0.490 0.380 -0.149 0.00 0.00 -0.047 A ATOM 6 C LIG 1 -0.183 1.606 -0.099 0.00 0.00 +0.007 A ATOM 7 C LIG 1 -1.581 1.653 -0.038 0.00 0.00 +0.046 A BRANCH 2 8 ATOM 8 O LIG 1 -3.685 0.375 0.031 0.00 0.00 -0.489 OA BRANCH 8 9 ATOM 9 C LIG 1 -4.425 1.599 0.078 0.00 0.00 +0.270 C BRANCH 9 10 ATOM 10 C LIG 1 -5.917 1.267 0.129 0.00 0.00 +0.270 C BRANCH 10 11 ATOM 11 O LIG 1 -6.333 0.820 -1.173 0.00 0.00 -0.486 OA BRANCH 11 17 ATOM 12 C LIG 1 -11.963 0.072 -1.517 0.00 0.00 +0.044 C ATOM 13 C LIG 1 -10.482 0.279 -1.392 0.00 0.00 -0.047 A ATOM 14 C LIG 1 -9.907 1.513 -1.720 0.00 0.00 +0.027 A ATOM 15 C LIG 1 -8.523 1.695 -1.636 0.00 0.00 +0.084 A ATOM 16 CL LIG 1 -7.877 3.238 -2.071 0.00 0.00 -0.080 Cl ATOM 17 C LIG 1 -7.695 0.647 -1.216 0.00 0.00 +0.157 A ATOM 18 C LIG 1 -8.262 -0.600 -0.929 0.00 0.00 +0.084 A ATOM 19 CL LIG 1 -7.292 -1.956 -0.478 0.00 0.00 -0.080 Cl ATOM 20 C LIG 1 -9.647 -0.780 -1.011 0.00 0.00 +0.027 A ENDBRANCH 11 17 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 2 8 ENDBRANCH 1 5 BRANCH 1 21 ATOM 21 C LIG 1 2.661 -0.204 1.089 0.00 0.00 +0.038 C BRANCH 21 22 ATOM 22 C LIG 1 4.139 -0.482 0.799 0.00 0.00 -0.024 A ATOM 23 C LIG 1 4.583 -1.739 0.345 0.00 0.00 +0.045 A ATOM 24 CL LIG 1 3.500 -3.066 0.092 0.00 0.00 -0.083 Cl ATOM 25 C LIG 1 5.935 -1.968 0.058 0.00 0.00 +0.028 A ATOM 26 C LIG 1 6.885 -0.949 0.204 0.00 0.00 -0.015 A ATOM 27 C LIG 1 6.449 0.306 0.643 0.00 0.00 +0.009 A ATOM 28 C LIG 1 5.099 0.537 0.929 0.00 0.00 +0.006 A BRANCH 26 29 ATOM 29 C LIG 1 8.302 -1.197 -0.088 0.00 0.00 +0.000 A ATOM 30 C LIG 1 8.918 -0.801 -1.290 0.00 0.00 +0.049 A ATOM 31 CL LIG 1 8.042 0.017 -2.539 0.00 0.00 -0.083 Cl ATOM 32 C LIG 1 10.273 -1.066 -1.521 0.00 0.00 +0.020 A ATOM 33 C LIG 1 11.033 -1.729 -0.559 0.00 0.00 +0.001 A ATOM 34 C LIG 1 10.441 -2.129 0.636 0.00 0.00 +0.001 A ATOM 35 C LIG 1 9.089 -1.866 0.868 0.00 0.00 +0.010 A ENDBRANCH 26 29 ENDBRANCH 21 22 BRANCH 21 36 ATOM 36 C LIG 1 2.389 0.751 2.284 0.00 0.00 +0.086 C BRANCH 36 37 ATOM 37 N LIG 1 3.019 0.309 3.531 0.00 0.00 -0.329 NA ATOM 38 H LIG 1 2.733 -0.648 3.736 0.00 0.00 +0.118 HD ATOM 39 H LIG 1 2.679 0.882 4.302 0.00 0.00 +0.118 HD ENDBRANCH 36 37 ENDBRANCH 21 36 ENDBRANCH 1 21 TORSDOF 11