REMARK Name = BDB063781 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.822 0.334 1.569 0.00 0.00 +0.221 C ATOM 2 N LIG 1 -2.131 0.089 1.139 0.00 0.00 -0.257 N ATOM 3 O LIG 1 -0.058 -0.586 1.877 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 4 ATOM 4 C LIG 1 -2.893 1.005 0.345 0.00 0.00 +0.037 A ATOM 5 C LIG 1 -4.275 1.153 0.526 0.00 0.00 +0.025 A ATOM 6 C LIG 1 -5.019 2.014 -0.290 0.00 0.00 +0.022 A ATOM 7 C LIG 1 -4.390 2.722 -1.308 0.00 0.00 +0.041 A ATOM 8 CL LIG 1 -5.304 3.776 -2.312 0.00 0.00 -0.084 Cl ATOM 9 C LIG 1 -3.025 2.569 -1.523 0.00 0.00 +0.022 A ATOM 10 C LIG 1 -2.284 1.709 -0.705 0.00 0.00 +0.025 A ENDBRANCH 2 4 BRANCH 1 11 ATOM 11 C LIG 1 -0.411 1.781 1.837 0.00 0.00 +0.105 C BRANCH 11 12 ATOM 12 C LIG 1 1.101 1.896 2.027 0.00 0.00 +0.105 C BRANCH 12 15 ATOM 13 N LIG 1 3.204 1.481 0.931 0.00 0.00 -0.285 N ATOM 14 H LIG 1 3.518 1.482 1.894 0.00 0.00 +0.155 HD ATOM 15 C LIG 1 1.845 1.644 0.723 0.00 0.00 +0.218 C ATOM 16 O LIG 1 1.263 1.631 -0.356 0.00 0.00 -0.275 OA BRANCH 13 20 ATOM 17 C LIG 1 6.318 0.808 -1.853 0.00 0.00 +0.059 A ATOM 18 C LIG 1 5.010 0.991 -2.315 0.00 0.00 +0.017 A ATOM 19 C LIG 1 3.960 1.215 -1.415 0.00 0.00 +0.024 A ATOM 20 C LIG 1 4.202 1.259 -0.041 0.00 0.00 +0.033 A ATOM 21 C LIG 1 5.512 1.077 0.420 0.00 0.00 +0.024 A ATOM 22 C LIG 1 6.564 0.853 -0.476 0.00 0.00 +0.017 A BRANCH 17 23 ATOM 23 C LIG 1 7.394 0.574 -2.854 0.00 0.00 +0.339 C ATOM 24 O LIG 1 7.200 0.538 -4.058 0.00 0.00 -0.245 OA BRANCH 23 26 ATOM 25 C LIG 1 9.678 0.178 -3.138 0.00 0.00 +0.280 C ATOM 26 O LIG 1 8.593 0.411 -2.238 0.00 0.00 -0.464 OA ENDBRANCH 23 26 ENDBRANCH 17 23 ENDBRANCH 13 20 ENDBRANCH 12 15 ENDBRANCH 11 12 ENDBRANCH 1 11 BRANCH 2 27 ATOM 27 C LIG 1 -2.644 -1.297 1.345 0.00 0.00 +0.184 C BRANCH 27 28 ATOM 28 C LIG 1 -3.196 -1.547 2.762 0.00 0.00 -0.001 A ATOM 29 C LIG 1 -3.366 -2.864 3.248 0.00 0.00 +0.049 A ATOM 30 CL LIG 1 -2.932 -4.256 2.314 0.00 0.00 -0.083 Cl ATOM 31 C LIG 1 -3.875 -3.102 4.528 0.00 0.00 +0.058 A ATOM 32 C LIG 1 -4.214 -2.031 5.339 0.00 0.00 +0.125 A ATOM 33 F LIG 1 -4.699 -2.258 6.566 0.00 0.00 -0.205 F ATOM 34 C LIG 1 -4.051 -0.726 4.900 0.00 0.00 +0.039 A ATOM 35 C LIG 1 -3.543 -0.484 3.622 0.00 0.00 +0.010 A ENDBRANCH 27 28 BRANCH 27 36 ATOM 36 C LIG 1 -3.600 -1.794 0.232 0.00 0.00 +0.188 C ATOM 37 O LIG 1 -4.802 -1.985 0.433 0.00 0.00 -0.290 OA BRANCH 36 38 ATOM 38 C LIG 1 -3.060 -2.038 -1.148 0.00 0.00 +0.020 A ATOM 39 C LIG 1 -3.976 -2.342 -2.167 0.00 0.00 +0.013 A ATOM 40 C LIG 1 -3.539 -2.563 -3.477 0.00 0.00 +0.020 A ATOM 41 C LIG 1 -2.182 -2.482 -3.775 0.00 0.00 +0.041 A ATOM 42 CL LIG 1 -1.641 -2.749 -5.385 0.00 0.00 -0.084 Cl ATOM 43 C LIG 1 -1.260 -2.184 -2.773 0.00 0.00 +0.020 A ATOM 44 C LIG 1 -1.695 -1.964 -1.461 0.00 0.00 +0.013 A ENDBRANCH 36 38 ENDBRANCH 27 36 ENDBRANCH 2 27 TORSDOF 11