REMARK Name = BDB056143 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.818 1.172 0.378 0.00 0.00 +0.080 C ATOM 2 C LIG 1 -1.626 0.480 -1.020 0.00 0.00 +0.106 C ATOM 3 C LIG 1 -0.165 -0.033 -0.834 0.00 0.00 +0.071 C ATOM 4 C LIG 1 0.524 1.051 0.028 0.00 0.00 +0.150 C ATOM 5 N LIG 1 -0.546 1.884 0.633 0.00 0.00 -0.300 NA ATOM 6 H LIG 1 -0.556 2.804 0.187 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -2.576 -0.693 -1.336 0.00 0.00 -0.025 A ATOM 8 C LIG 1 -3.323 -1.357 -0.345 0.00 0.00 +0.006 A ATOM 9 C LIG 1 -4.158 -2.435 -0.665 0.00 0.00 +0.020 A ATOM 10 C LIG 1 -4.256 -2.876 -1.980 0.00 0.00 +0.041 A ATOM 11 CL LIG 1 -5.279 -4.202 -2.367 0.00 0.00 -0.084 Cl ATOM 12 C LIG 1 -3.523 -2.249 -2.979 0.00 0.00 +0.020 A ATOM 13 C LIG 1 -2.690 -1.172 -2.660 0.00 0.00 +0.006 A ENDBRANCH 2 7 BRANCH 3 14 ATOM 14 C LIG 1 0.623 -0.461 -2.064 0.00 0.00 -0.039 A ATOM 15 C LIG 1 1.192 0.455 -2.964 0.00 0.00 +0.024 A ATOM 16 C LIG 1 1.920 0.006 -4.069 0.00 0.00 +0.041 A ATOM 17 CL LIG 1 2.616 1.149 -5.151 0.00 0.00 -0.084 Cl ATOM 18 C LIG 1 2.093 -1.355 -4.300 0.00 0.00 +0.020 A ATOM 19 C LIG 1 1.533 -2.276 -3.419 0.00 0.00 +0.002 A ATOM 20 C LIG 1 0.805 -1.833 -2.312 0.00 0.00 +0.004 A ENDBRANCH 3 14 BRANCH 4 21 ATOM 21 C LIG 1 1.365 0.358 1.121 0.00 0.00 +0.231 C ATOM 22 N LIG 1 2.669 0.101 0.731 0.00 0.00 -0.314 N ATOM 23 H LIG 1 2.874 0.125 -0.261 0.00 0.00 +0.149 HD ATOM 24 O LIG 1 0.915 0.011 2.210 0.00 0.00 -0.274 OA BRANCH 22 25 ATOM 25 C LIG 1 3.534 -0.712 1.564 0.00 0.00 +0.107 C BRANCH 25 26 ATOM 26 C LIG 1 4.999 -0.493 1.210 0.00 0.00 +0.052 C BRANCH 26 27 ATOM 27 C LIG 1 5.961 -1.248 2.134 0.00 0.00 +0.141 C BRANCH 27 28 ATOM 28 O LIG 1 7.300 -0.983 1.685 0.00 0.00 -0.389 OA ATOM 29 H LIG 1 7.456 -0.027 1.786 0.00 0.00 +0.210 HD ENDBRANCH 27 28 BRANCH 27 30 ATOM 30 C LIG 1 5.774 -2.770 2.120 0.00 0.00 +0.187 C BRANCH 30 31 ATOM 31 O LIG 1 5.904 -3.265 0.789 0.00 0.00 -0.392 OA ATOM 32 H LIG 1 6.753 -2.901 0.470 0.00 0.00 +0.210 HD ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 4 21 BRANCH 2 33 ATOM 33 C LIG 1 -1.706 1.532 -2.072 0.00 0.00 +0.076 C ATOM 34 N LIG 1 -1.742 2.368 -2.878 0.00 0.00 -0.196 NA ENDBRANCH 2 33 BRANCH 1 35 ATOM 35 C LIG 1 -3.053 2.095 0.491 0.00 0.00 +0.026 C BRANCH 35 37 ATOM 36 C LIG 1 -4.731 3.449 1.765 0.00 0.00 +0.010 C ATOM 37 C LIG 1 -3.511 2.516 1.920 0.00 0.00 -0.036 C ATOM 38 C LIG 1 -3.945 1.293 2.745 0.00 0.00 +0.010 C ATOM 39 C LIG 1 -2.420 3.279 2.687 0.00 0.00 +0.010 C ENDBRANCH 35 37 ENDBRANCH 1 35 TORSDOF 12