REMARK Name = BDB022977 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.154 1.799 -0.077 0.00 0.00 +0.220 C ATOM 2 N LIG 1 -0.166 2.474 -0.790 0.00 0.00 -0.292 N ATOM 3 C LIG 1 0.089 2.487 -2.246 0.00 0.00 +0.078 C ATOM 4 C LIG 1 -1.062 2.860 -3.175 0.00 0.00 +0.028 C ATOM 5 C LIG 1 0.837 1.202 -2.644 0.00 0.00 +0.060 C ATOM 6 C LIG 1 1.964 0.919 -1.683 0.00 0.00 -0.005 A ATOM 7 C LIG 1 2.097 1.571 -0.460 0.00 0.00 +0.067 A ATOM 8 N LIG 1 3.120 1.325 0.386 0.00 0.00 -0.218 NA ATOM 9 C LIG 1 4.010 0.392 0.027 0.00 0.00 +0.216 A ATOM 10 N LIG 1 3.937 -0.314 -1.108 0.00 0.00 -0.223 NA ATOM 11 C LIG 1 2.918 -0.038 -1.940 0.00 0.00 +0.120 A ATOM 12 C LIG 1 1.095 2.643 -0.049 0.00 0.00 +0.163 C ATOM 13 O LIG 1 -1.146 1.793 1.160 0.00 0.00 -0.275 OA ENDROOT BRANCH 1 17 ATOM 14 N LIG 1 -5.101 0.114 -0.721 0.00 0.00 -0.299 NA ATOM 15 C LIG 1 -3.982 -0.824 -0.629 0.00 0.00 +0.093 C ATOM 16 C LIG 1 -2.654 -0.235 -0.088 0.00 0.00 +0.045 C ATOM 17 C LIG 1 -2.297 1.095 -0.801 0.00 0.00 +0.085 C ATOM 18 C LIG 1 -3.505 2.040 -0.808 0.00 0.00 +0.029 C ATOM 19 C LIG 1 -4.745 1.367 -1.380 0.00 0.00 +0.085 C BRANCH 16 20 ATOM 20 C LIG 1 -1.503 -1.238 -0.190 0.00 0.00 -0.040 A ATOM 21 C LIG 1 -1.184 -1.893 -1.389 0.00 0.00 +0.043 A ATOM 22 C LIG 1 -0.098 -2.764 -1.451 0.00 0.00 +0.142 A ATOM 23 F LIG 1 0.181 -3.354 -2.623 0.00 0.00 -0.204 F ATOM 24 C LIG 1 0.689 -3.003 -0.329 0.00 0.00 +0.076 A ATOM 25 CL LIG 1 2.030 -4.077 -0.410 0.00 0.00 -0.081 Cl ATOM 26 C LIG 1 0.390 -2.360 0.869 0.00 0.00 +0.023 A ATOM 27 C LIG 1 -0.697 -1.482 0.936 0.00 0.00 +0.005 A ENDBRANCH 16 20 BRANCH 14 29 ATOM 28 C LIG 1 -5.334 0.381 1.810 0.00 0.00 +0.024 C ATOM 29 C LIG 1 -5.995 0.237 0.439 0.00 0.00 +0.050 C ATOM 30 C LIG 1 -6.952 -0.964 0.456 0.00 0.00 +0.024 C ENDBRANCH 14 29 ENDBRANCH 1 17 BRANCH 9 31 ATOM 31 N LIG 1 5.046 0.192 0.923 0.00 0.00 -0.310 N ATOM 32 H LIG 1 4.767 0.647 1.784 0.00 0.00 +0.149 HD BRANCH 31 33 ATOM 33 C LIG 1 5.580 -1.164 1.033 0.00 0.00 +0.077 C ATOM 34 C LIG 1 4.629 -2.090 1.798 0.00 0.00 +0.050 C ATOM 35 C LIG 1 4.638 -1.808 3.292 0.00 0.00 +0.161 C ATOM 36 O LIG 1 5.965 -1.867 3.811 0.00 0.00 -0.380 OA ATOM 37 C LIG 1 6.813 -0.881 3.224 0.00 0.00 +0.161 C ATOM 38 C LIG 1 6.947 -1.109 1.726 0.00 0.00 +0.050 C ENDBRANCH 31 33 ENDBRANCH 9 31 TORSDOF 5