REMARK Name = BDB029200 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.713 -1.160 1.340 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -2.403 0.022 1.332 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -3.386 -0.061 0.371 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -4.255 1.081 0.176 0.00 0.00 +0.263 A ATOM 5 N LIG 1 -3.958 2.145 1.038 0.00 0.00 -0.302 N ATOM 6 C LIG 1 -2.923 2.079 1.960 0.00 0.00 +0.204 A ATOM 7 C LIG 1 -4.713 3.371 0.889 0.00 0.00 +0.153 C ATOM 8 O LIG 1 -5.156 1.109 -0.658 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -3.295 -1.345 -0.231 0.00 0.00 +0.014 A ATOM 10 N LIG 1 -2.128 1.066 2.149 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -2.237 -1.996 0.381 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -4.131 -1.960 -1.243 0.00 0.00 -0.013 A ATOM 13 C LIG 1 -5.524 -1.949 -1.089 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -6.361 -2.495 -2.074 0.00 0.00 +0.080 A ATOM 15 C LIG 1 -5.801 -3.074 -3.212 0.00 0.00 +0.147 A ATOM 16 C LIG 1 -4.406 -3.100 -3.355 0.00 0.00 +0.084 A ATOM 17 CL LIG 1 -3.689 -3.797 -4.761 0.00 0.00 -0.080 Cl ATOM 18 C LIG 1 -3.572 -2.548 -2.380 0.00 0.00 +0.032 A BRANCH 14 19 ATOM 19 C LIG 1 -7.828 -2.437 -1.861 0.00 0.00 +0.245 C ATOM 20 O LIG 1 -8.565 -3.398 -2.028 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 -8.314 -1.227 -1.429 0.00 0.00 -0.325 N ATOM 22 H LIG 1 -9.323 -1.134 -1.433 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 -7.772 -0.379 -1.561 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 -6.612 -3.567 -4.200 0.00 0.00 -0.505 OA ATOM 25 H LIG 1 -6.045 -3.958 -4.891 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 9 12 BRANCH 1 26 ATOM 26 C LIG 1 -0.692 -1.522 2.309 0.00 0.00 +0.219 C BRANCH 26 29 ATOM 27 N LIG 1 0.782 0.370 1.814 0.00 0.00 -0.283 N ATOM 28 H LIG 1 -0.088 0.899 1.899 0.00 0.00 +0.155 HD ATOM 29 C LIG 1 0.694 -1.001 1.979 0.00 0.00 +0.237 C ATOM 30 O LIG 1 1.656 -1.773 1.977 0.00 0.00 -0.274 OA BRANCH 27 37 ATOM 31 C LIG 1 4.353 1.418 1.345 0.00 0.00 +0.049 A ATOM 32 N LIG 1 4.230 2.757 1.221 0.00 0.00 -0.223 NA ATOM 33 C LIG 1 2.985 3.276 1.223 0.00 0.00 +0.234 A ATOM 34 F LIG 1 2.894 4.606 1.056 0.00 0.00 -0.182 F ATOM 35 C LIG 1 1.828 2.530 1.397 0.00 0.00 +0.116 A ATOM 36 CL LIG 1 0.292 3.323 1.386 0.00 0.00 -0.077 Cl ATOM 37 C LIG 1 1.952 1.147 1.582 0.00 0.00 +0.058 A ATOM 38 C LIG 1 3.238 0.597 1.546 0.00 0.00 +0.048 A BRANCH 31 43 ATOM 39 C LIG 1 7.548 0.838 -0.286 0.00 0.00 +0.152 C ATOM 40 C LIG 1 7.381 -0.547 0.336 0.00 0.00 +0.195 C ATOM 41 F LIG 1 7.627 -1.554 -0.529 0.00 0.00 -0.243 F ATOM 42 C LIG 1 5.934 -0.543 0.786 0.00 0.00 +0.049 C ATOM 43 C LIG 1 5.759 0.853 1.415 0.00 0.00 +0.043 C ATOM 44 C LIG 1 6.869 1.726 0.763 0.00 0.00 +0.044 C BRANCH 39 46 ATOM 45 C LIG 1 7.470 0.421 -2.633 0.00 0.00 +0.194 C ATOM 46 O LIG 1 6.830 1.016 -1.513 0.00 0.00 -0.377 OA ENDBRANCH 39 46 ENDBRANCH 31 43 ENDBRANCH 27 37 ENDBRANCH 26 29 ENDBRANCH 1 26 TORSDOF 8