REMARK Name = BDB054162 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.934 -2.468 -0.723 0.00 0.00 -0.016 A ATOM 2 C LIG 1 0.129 -2.198 -1.839 0.00 0.00 +0.028 A ATOM 3 C LIG 1 -1.211 -1.818 -1.693 0.00 0.00 +0.045 A ATOM 4 CL LIG 1 -2.092 -1.518 -3.150 0.00 0.00 -0.083 Cl ATOM 5 C LIG 1 -1.790 -1.697 -0.417 0.00 0.00 -0.024 A ATOM 6 C LIG 1 -0.972 -1.962 0.698 0.00 0.00 +0.006 A ATOM 7 C LIG 1 0.363 -2.347 0.547 0.00 0.00 +0.009 A ENDROOT BRANCH 5 8 ATOM 8 C LIG 1 -3.246 -1.278 -0.207 0.00 0.00 +0.042 C ATOM 9 C LIG 1 -3.384 0.073 0.552 0.00 0.00 +0.029 C ATOM 10 C LIG 1 -4.869 0.370 0.841 0.00 0.00 +0.024 C ATOM 11 C LIG 1 -5.543 -0.802 1.548 0.00 0.00 +0.081 C ATOM 12 N LIG 1 -5.435 -2.023 0.754 0.00 0.00 -0.315 NA ATOM 13 H LIG 1 -5.909 -2.787 1.236 0.00 0.00 +0.122 HD ATOM 14 C LIG 1 -4.034 -2.390 0.526 0.00 0.00 +0.089 C BRANCH 9 15 ATOM 15 C LIG 1 -2.711 1.232 -0.176 0.00 0.00 -0.037 A ATOM 16 C LIG 1 -3.163 1.759 -1.328 0.00 0.00 +0.074 A ATOM 17 C LIG 1 -2.458 2.891 -1.992 0.00 0.00 +0.251 A ATOM 18 O LIG 1 -2.913 3.349 -3.038 0.00 0.00 -0.268 OA ATOM 19 N LIG 1 -1.312 3.353 -1.351 0.00 0.00 -0.318 N ATOM 20 C LIG 1 -0.561 4.449 -1.938 0.00 0.00 +0.152 C ATOM 21 C LIG 1 -0.858 2.793 -0.173 0.00 0.00 +0.089 A ATOM 22 C LIG 1 -1.505 1.780 0.414 0.00 0.00 +0.022 A ENDBRANCH 9 15 ENDBRANCH 5 8 BRANCH 1 24 ATOM 23 C LIG 1 3.432 -2.039 -0.661 0.00 0.00 -0.038 A ATOM 24 C LIG 1 2.330 -2.892 -0.896 0.00 0.00 -0.015 A ATOM 25 C LIG 1 2.579 -4.208 -1.334 0.00 0.00 +0.009 A ATOM 26 C LIG 1 3.877 -4.676 -1.536 0.00 0.00 +0.001 A ATOM 27 C LIG 1 4.957 -3.834 -1.306 0.00 0.00 +0.000 A ATOM 28 C LIG 1 4.737 -2.527 -0.873 0.00 0.00 +0.004 A BRANCH 23 29 ATOM 29 C LIG 1 3.279 -0.611 -0.181 0.00 0.00 +0.054 C BRANCH 29 30 ATOM 30 C LIG 1 3.606 -0.469 1.309 0.00 0.00 +0.109 C BRANCH 30 32 ATOM 31 C LIG 1 2.420 1.542 2.149 0.00 0.00 +0.239 C ATOM 32 N LIG 1 3.575 0.913 1.740 0.00 0.00 -0.313 N ATOM 33 H LIG 1 4.377 1.511 1.563 0.00 0.00 +0.149 HD ATOM 34 O LIG 1 1.339 0.978 2.285 0.00 0.00 -0.273 OA BRANCH 31 35 ATOM 35 C LIG 1 2.623 3.028 2.461 0.00 0.00 +0.255 C BRANCH 35 37 ATOM 36 C LIG 1 3.183 4.006 0.381 0.00 0.00 +0.194 C ATOM 37 O LIG 1 3.648 3.634 1.675 0.00 0.00 -0.374 OA ENDBRANCH 35 37 ENDBRANCH 31 35 ENDBRANCH 30 32 ENDBRANCH 29 30 ENDBRANCH 23 29 ENDBRANCH 1 24 TORSDOF 8