REMARK Name = BDB009678 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.090 0.776 -0.538 0.00 0.00 -0.289 N ATOM 2 C LIG 1 -0.844 -0.300 0.151 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.253 0.074 0.692 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -2.343 1.558 1.058 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -1.879 2.470 -0.089 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -1.935 3.924 0.436 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -0.431 2.123 -0.437 0.00 0.00 +0.223 C ATOM 8 O LIG 1 0.379 3.015 -0.691 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.957 -1.560 -0.712 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -1.356 -1.489 -2.058 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -1.470 -2.648 -2.828 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -1.197 -3.889 -2.259 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -1.339 -5.316 -3.207 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -0.811 -3.981 -0.923 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -0.692 -2.822 -0.153 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -2.673 -0.809 1.868 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -3.712 -1.740 1.700 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -4.095 -2.572 2.753 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -5.365 -3.709 2.524 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -3.452 -2.493 3.986 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -2.419 -1.576 4.166 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -2.030 -0.741 3.115 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 1.311 0.459 -0.959 0.00 0.00 +0.092 C BRANCH 23 25 ATOM 24 C LIG 1 2.828 0.266 -3.018 0.00 0.00 +0.006 C ATOM 25 C LIG 1 1.532 0.821 -2.447 0.00 0.00 +0.020 C ENDBRANCH 23 25 BRANCH 23 26 ATOM 26 C LIG 1 2.384 1.092 -0.017 0.00 0.00 +0.131 C BRANCH 26 27 ATOM 27 N LIG 1 3.430 0.083 0.358 0.00 0.00 -0.171 NA BRANCH 27 28 ATOM 28 S LIG 1 5.051 0.607 0.407 0.00 0.00 +0.029 S ATOM 29 O LIG 1 5.188 1.829 -0.350 0.00 0.00 -0.158 OA ATOM 30 O LIG 1 5.520 0.489 1.770 0.00 0.00 -0.158 OA ATOM 31 C LIG 1 5.830 -0.685 -0.538 0.00 0.00 +0.215 C ENDBRANCH 27 28 BRANCH 27 32 ATOM 32 C LIG 1 3.042 -0.881 1.456 0.00 0.00 +0.222 C BRANCH 32 33 ATOM 33 C LIG 1 2.573 -0.274 2.788 0.00 0.00 +0.404 C ATOM 34 F LIG 1 1.279 0.126 2.694 0.00 0.00 -0.169 F ATOM 35 F LIG 1 3.289 0.786 3.197 0.00 0.00 -0.169 F ATOM 36 F LIG 1 2.613 -1.210 3.767 0.00 0.00 -0.169 F ENDBRANCH 32 33 ENDBRANCH 27 32 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 1 23 BRANCH 5 37 ATOM 37 C LIG 1 -2.776 2.354 -1.341 0.00 0.00 +0.136 C BRANCH 37 38 ATOM 38 C LIG 1 -2.141 2.879 -2.601 0.00 0.00 +0.306 C ATOM 39 O LIG 1 -1.557 2.204 -3.432 0.00 0.00 -0.251 OA BRANCH 38 40 ATOM 40 O LIG 1 -2.282 4.206 -2.750 0.00 0.00 -0.481 OA ATOM 41 H LIG 1 -1.771 4.417 -3.560 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 5 37 TORSDOF 12