REMARK Name = BDB020915 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.046 0.412 -2.264 0.00 0.00 -0.326 N ATOM 2 C LIG 1 -1.139 -1.058 -2.312 0.00 0.00 +0.124 C ATOM 3 C LIG 1 0.102 -1.767 -1.730 0.00 0.00 +0.126 C ATOM 4 N LIG 1 1.380 -1.253 -2.243 0.00 0.00 -0.298 N ATOM 5 C LIG 1 2.591 -1.906 -2.112 0.00 0.00 +0.216 C ATOM 6 O LIG 1 3.639 -1.448 -2.570 0.00 0.00 -0.276 OA ATOM 7 C LIG 1 1.353 0.099 -2.817 0.00 0.00 +0.126 C ATOM 8 C LIG 1 0.301 0.997 -2.138 0.00 0.00 +0.124 C ENDROOT BRANCH 1 13 ATOM 9 C LIG 1 -4.150 2.732 -0.575 0.00 0.00 +0.038 A ATOM 10 C LIG 1 -3.530 1.768 0.220 0.00 0.00 +0.035 A ATOM 11 C LIG 1 -2.495 0.982 -0.305 0.00 0.00 +0.063 A ATOM 12 CL LIG 1 -1.762 -0.135 0.790 0.00 0.00 -0.082 Cl ATOM 13 C LIG 1 -2.060 1.139 -1.637 0.00 0.00 +0.048 A ATOM 14 C LIG 1 -2.680 2.137 -2.402 0.00 0.00 +0.025 A ATOM 15 C LIG 1 -3.710 2.926 -1.884 0.00 0.00 +0.015 A BRANCH 9 17 ATOM 16 O LIG 1 -5.396 4.727 -0.505 0.00 0.00 -0.270 OA ATOM 17 C LIG 1 -5.249 3.591 -0.057 0.00 0.00 +0.244 C ATOM 18 N LIG 1 -6.067 3.017 0.901 0.00 0.00 -0.308 N ATOM 19 H LIG 1 -5.986 2.025 1.091 0.00 0.00 +0.149 HD BRANCH 18 20 ATOM 20 C LIG 1 -7.190 3.705 1.460 0.00 0.00 +0.073 C ATOM 21 C LIG 1 -8.561 3.083 1.422 0.00 0.00 +0.024 C ATOM 22 C LIG 1 -7.831 3.204 2.727 0.00 0.00 +0.024 C ENDBRANCH 18 20 ENDBRANCH 9 17 ENDBRANCH 1 13 BRANCH 5 23 ATOM 23 C LIG 1 2.576 -3.224 -1.353 0.00 0.00 +0.103 C BRANCH 23 24 ATOM 24 C LIG 1 3.981 -3.751 -1.075 0.00 0.00 +0.083 C BRANCH 24 25 ATOM 25 C LIG 1 4.639 -2.943 0.019 0.00 0.00 +0.111 A ATOM 26 N LIG 1 5.275 -1.799 -0.376 0.00 0.00 -0.310 N ATOM 27 H LIG 1 5.220 -1.497 -1.347 0.00 0.00 +0.170 HD ATOM 28 C LIG 1 5.899 -0.949 0.496 0.00 0.00 +0.259 A ATOM 29 O LIG 1 6.448 0.083 0.133 0.00 0.00 -0.267 OA ATOM 30 C LIG 1 5.855 -1.348 1.916 0.00 0.00 +0.066 A ATOM 31 C LIG 1 5.169 -2.523 2.244 0.00 0.00 +0.096 A ATOM 32 C LIG 1 5.086 -2.867 3.601 0.00 0.00 +0.067 A ATOM 33 C LIG 1 5.681 -2.072 4.589 0.00 0.00 +0.022 A ATOM 34 C LIG 1 6.370 -0.922 4.240 0.00 0.00 +0.002 A ATOM 35 CL LIG 1 4.216 -4.275 4.116 0.00 0.00 -0.081 Cl ATOM 36 C LIG 1 6.455 -0.549 2.897 0.00 0.00 +0.015 A ATOM 37 N LIG 1 4.563 -3.324 1.250 0.00 0.00 -0.232 NA ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 5 23 TORSDOF 6