REMARK Name = BDB030765 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.321 -0.006 1.470 0.00 0.00 +0.033 A ATOM 2 C LIG 1 -1.721 -0.069 1.455 0.00 0.00 +0.035 A ATOM 3 C LIG 1 -2.517 0.997 0.985 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -3.990 0.888 0.966 0.00 0.00 +0.084 A ATOM 5 N LIG 1 -4.551 -0.297 1.465 0.00 0.00 -0.337 N ATOM 6 H LIG 1 -5.140 -0.038 2.260 0.00 0.00 +0.146 HD ATOM 7 C LIG 1 -5.366 -1.129 0.569 0.00 0.00 +0.077 C ATOM 8 C LIG 1 -6.731 -0.485 0.301 0.00 0.00 +0.063 C ATOM 9 C LIG 1 -6.607 0.861 -0.404 0.00 0.00 +0.231 C ATOM 10 O LIG 1 -6.114 1.872 0.480 0.00 0.00 -0.485 OA ATOM 11 C LIG 1 -4.723 1.916 0.499 0.00 0.00 +0.207 A ATOM 12 C LIG 1 -4.080 3.180 0.013 0.00 0.00 +0.295 A ATOM 13 N LIG 1 -2.692 3.253 0.059 0.00 0.00 -0.308 N ATOM 14 C LIG 1 -2.054 4.476 -0.402 0.00 0.00 +0.152 C ATOM 15 O LIG 1 -4.790 4.089 -0.420 0.00 0.00 -0.264 OA ATOM 16 C LIG 1 -1.895 2.171 0.536 0.00 0.00 +0.054 A ATOM 17 C LIG 1 -0.495 2.250 0.577 0.00 0.00 +0.028 A ATOM 18 C LIG 1 0.276 1.179 1.043 0.00 0.00 +0.025 A ENDROOT BRANCH 7 19 ATOM 19 C LIG 1 -5.534 -2.470 1.236 0.00 0.00 +0.009 C ATOM 20 C LIG 1 -4.424 -3.492 1.177 0.00 0.00 +0.005 C ATOM 21 C LIG 1 -5.698 -3.725 0.413 0.00 0.00 +0.005 C ENDBRANCH 7 19 BRANCH 1 22 ATOM 22 N LIG 1 0.410 -1.094 1.982 0.00 0.00 -0.298 N ATOM 23 H LIG 1 -0.170 -1.899 2.198 0.00 0.00 +0.154 HD BRANCH 22 26 ATOM 24 C LIG 1 3.710 -1.259 0.481 0.00 0.00 +0.220 A ATOM 25 N LIG 1 2.442 -0.890 0.723 0.00 0.00 -0.198 NA ATOM 26 C LIG 1 1.740 -1.501 1.702 0.00 0.00 +0.147 A ATOM 27 C LIG 1 2.314 -2.505 2.468 0.00 0.00 +0.099 A ATOM 28 CL LIG 1 1.477 -3.340 3.717 0.00 0.00 -0.078 Cl ATOM 29 C LIG 1 3.613 -2.825 2.163 0.00 0.00 +0.137 A ATOM 30 N LIG 1 4.320 -2.225 1.186 0.00 0.00 -0.221 NA BRANCH 24 39 ATOM 31 C LIG 1 4.328 2.608 -1.486 0.00 0.00 +0.015 C ATOM 32 C LIG 1 4.530 1.239 -2.140 0.00 0.00 +0.073 C ATOM 33 C LIG 1 6.008 0.854 -2.159 0.00 0.00 +0.257 C ATOM 34 F LIG 1 6.588 1.451 -3.237 0.00 0.00 -0.205 F ATOM 35 F LIG 1 6.656 1.349 -1.071 0.00 0.00 -0.205 F ATOM 36 C LIG 1 6.222 -0.648 -2.227 0.00 0.00 +0.073 C ATOM 37 C LIG 1 7.699 -1.006 -2.384 0.00 0.00 +0.015 C ATOM 38 C LIG 1 5.643 -1.283 -0.959 0.00 0.00 +0.117 C ATOM 39 N LIG 1 4.425 -0.605 -0.517 0.00 0.00 -0.299 N ATOM 40 C LIG 1 3.659 0.160 -1.487 0.00 0.00 +0.117 C ENDBRANCH 24 39 ENDBRANCH 22 26 ENDBRANCH 1 22 TORSDOF 4