REMARK Name = BDB049335 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.200 0.567 -0.832 0.00 0.00 +0.150 C ATOM 2 C LIG 1 -0.756 -0.375 -0.073 0.00 0.00 +0.069 C ATOM 3 C LIG 1 -2.152 0.108 -0.515 0.00 0.00 +0.103 C ATOM 4 C LIG 1 -3.290 -0.372 0.342 0.00 0.00 +0.028 A ATOM 5 C LIG 1 -4.204 -1.075 -0.413 0.00 0.00 +0.134 A ATOM 6 N LIG 1 -5.318 -1.646 0.025 0.00 0.00 -0.202 NA ATOM 7 C LIG 1 -5.492 -1.488 1.343 0.00 0.00 +0.224 A ATOM 8 N LIG 1 -4.675 -0.850 2.204 0.00 0.00 -0.225 NA ATOM 9 CL LIG 1 -6.903 -2.179 2.009 0.00 0.00 -0.041 Cl ATOM 10 N LIG 1 -3.775 -1.142 -1.722 0.00 0.00 -0.269 N ATOM 11 H LIG 1 -4.274 -1.635 -2.447 0.00 0.00 +0.156 HD ATOM 12 C LIG 1 -3.561 -0.305 1.679 0.00 0.00 +0.122 A ATOM 13 C LIG 1 -2.560 -0.508 -1.892 0.00 0.00 +0.231 C ATOM 14 O LIG 1 -1.938 -0.449 -2.941 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -1.952 1.654 -0.665 0.00 0.00 +0.039 C ATOM 16 C LIG 1 -1.871 2.445 0.680 0.00 0.00 +0.023 C ATOM 17 C LIG 1 -3.164 3.183 1.020 0.00 0.00 +0.002 C ATOM 18 C LIG 1 -3.496 4.239 -0.035 0.00 0.00 +0.000 C ATOM 19 C LIG 1 -3.045 3.842 -1.440 0.00 0.00 +0.002 C ATOM 20 C LIG 1 -2.998 2.325 -1.603 0.00 0.00 +0.023 C ATOM 21 N LIG 1 -0.589 1.756 -1.260 0.00 0.00 -0.298 NA ATOM 22 H LIG 1 -0.658 1.732 -2.281 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 23 ATOM 23 C LIG 1 -0.470 -1.866 -0.178 0.00 0.00 -0.004 A ATOM 24 C LIG 1 -0.614 -2.670 0.966 0.00 0.00 +0.145 A ATOM 25 F LIG 1 -1.002 -2.097 2.117 0.00 0.00 -0.204 F ATOM 26 C LIG 1 -0.361 -4.042 0.932 0.00 0.00 +0.076 A ATOM 27 CL LIG 1 -0.539 -5.002 2.349 0.00 0.00 -0.081 Cl ATOM 28 C LIG 1 0.040 -4.644 -0.257 0.00 0.00 +0.023 A ATOM 29 C LIG 1 0.183 -3.868 -1.406 0.00 0.00 +0.002 A ATOM 30 C LIG 1 -0.070 -2.493 -1.369 0.00 0.00 +0.007 A ENDBRANCH 2 23 BRANCH 1 32 ATOM 31 O LIG 1 1.447 2.023 0.704 0.00 0.00 -0.274 OA ATOM 32 C LIG 1 1.377 0.966 0.085 0.00 0.00 +0.231 C ATOM 33 N LIG 1 2.338 -0.027 0.197 0.00 0.00 -0.311 N ATOM 34 H LIG 1 2.332 -0.779 -0.481 0.00 0.00 +0.149 HD BRANCH 33 35 ATOM 35 C LIG 1 3.552 0.173 0.978 0.00 0.00 +0.073 C ATOM 36 C LIG 1 4.566 1.010 0.176 0.00 0.00 +0.025 C ATOM 37 C LIG 1 6.000 0.670 0.553 0.00 0.00 +0.033 C ATOM 38 C LIG 1 6.324 -0.795 0.245 0.00 0.00 +0.115 C ATOM 39 C LIG 1 5.132 -1.742 0.436 0.00 0.00 +0.033 C ATOM 40 C LIG 1 4.121 -1.181 1.435 0.00 0.00 +0.025 C BRANCH 38 41 ATOM 41 O LIG 1 7.408 -1.214 1.069 0.00 0.00 -0.392 OA ATOM 42 H LIG 1 7.125 -1.162 1.998 0.00 0.00 +0.210 HD ENDBRANCH 38 41 ENDBRANCH 33 35 ENDBRANCH 1 32 TORSDOF 4