REMARK Name = BDB005912 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.779 -0.159 0.722 0.00 0.00 -0.310 N ATOM 2 C LIG 1 -1.273 -1.305 0.124 0.00 0.00 +0.096 A ATOM 3 C LIG 1 -2.192 -0.815 -0.803 0.00 0.00 +0.095 A ATOM 4 C LIG 1 -2.857 -1.675 -1.677 0.00 0.00 +0.061 A ATOM 5 C LIG 1 -2.544 -3.016 -1.556 0.00 0.00 +0.112 A ATOM 6 N LIG 1 -1.671 -3.504 -0.643 0.00 0.00 -0.241 NA ATOM 7 N LIG 1 -2.320 0.542 -0.713 0.00 0.00 -0.214 NA ATOM 8 C LIG 1 -1.032 -2.678 0.226 0.00 0.00 +0.099 A ATOM 9 C LIG 1 -1.508 0.918 0.244 0.00 0.00 +0.200 A ENDROOT BRANCH 9 10 ATOM 10 N LIG 1 -1.298 2.187 0.690 0.00 0.00 -0.293 N ATOM 11 C LIG 1 -1.632 3.257 -0.273 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -1.559 4.616 0.438 0.00 0.00 +0.139 C ATOM 13 C LIG 1 -1.608 5.596 -0.720 0.00 0.00 +0.033 C ATOM 14 C LIG 1 -0.799 4.908 -1.826 0.00 0.00 +0.004 C ATOM 15 O LIG 1 -2.610 4.793 1.385 0.00 0.00 -0.373 OA ATOM 16 C LIG 1 -2.966 3.544 2.014 0.00 0.00 +0.179 C ATOM 17 C LIG 1 -0.621 3.444 -1.395 0.00 0.00 +0.025 C ATOM 18 C LIG 1 -1.825 2.498 2.053 0.00 0.00 +0.136 C ENDBRANCH 9 10 BRANCH 5 19 ATOM 19 C LIG 1 -3.166 -4.037 -2.436 0.00 0.00 +0.201 A ATOM 20 N LIG 1 -4.160 -3.727 -3.286 0.00 0.00 -0.270 N ATOM 21 H LIG 1 -4.635 -2.859 -3.454 0.00 0.00 +0.174 HD ATOM 22 C LIG 1 -4.500 -4.863 -3.914 0.00 0.00 +0.440 A ATOM 23 O LIG 1 -5.381 -4.971 -4.752 0.00 0.00 -0.221 OA ATOM 24 O LIG 1 -3.700 -5.874 -3.456 0.00 0.00 -0.295 OA ATOM 25 N LIG 1 -2.837 -5.287 -2.479 0.00 0.00 -0.053 NA ENDBRANCH 5 19 BRANCH 8 26 ATOM 26 C LIG 1 -0.189 -3.333 1.211 0.00 0.00 +0.022 A ATOM 27 C LIG 1 -0.512 -3.338 2.576 0.00 0.00 +0.033 A ATOM 28 C LIG 1 0.325 -3.980 3.483 0.00 0.00 +0.060 A ATOM 29 CL LIG 1 -0.043 -3.975 5.159 0.00 0.00 -0.082 Cl ATOM 30 C LIG 1 1.464 -4.608 3.005 0.00 0.00 +0.130 A ATOM 31 N LIG 1 1.807 -4.640 1.696 0.00 0.00 -0.261 NA ATOM 32 C LIG 1 0.962 -4.024 0.833 0.00 0.00 +0.120 A ENDBRANCH 8 26 BRANCH 1 33 ATOM 33 C LIG 1 0.392 -0.036 1.575 0.00 0.00 +0.128 C BRANCH 33 36 ATOM 34 C LIG 1 3.548 0.241 -0.506 0.00 0.00 -0.011 C ATOM 35 C LIG 1 2.150 -0.332 -0.277 0.00 0.00 +0.008 C ATOM 36 C LIG 1 1.618 0.539 0.861 0.00 0.00 +0.009 C ATOM 37 C LIG 1 2.825 0.680 1.793 0.00 0.00 +0.005 C ATOM 38 C LIG 1 4.066 0.503 0.913 0.00 0.00 +0.004 C BRANCH 34 40 ATOM 39 C LIG 1 5.810 -0.096 -1.608 0.00 0.00 +0.004 C ATOM 40 C LIG 1 4.433 -0.686 -1.339 0.00 0.00 +0.000 C ENDBRANCH 34 40 ENDBRANCH 33 36 ENDBRANCH 1 33 TORSDOF 6