REMARK Name = BDB037668 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.862 0.462 -1.968 0.00 0.00 -0.255 N ATOM 2 C LIG 1 -0.203 0.088 -1.143 0.00 0.00 +0.130 A ATOM 3 C LIG 1 -0.259 -1.090 -0.425 0.00 0.00 +0.030 A ATOM 4 C LIG 1 -1.599 -1.184 0.047 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -2.266 -0.048 -0.228 0.00 0.00 -0.164 NA ATOM 6 C LIG 1 0.916 -2.019 -0.377 0.00 0.00 +0.057 C ATOM 7 C LIG 1 2.211 -1.178 -0.587 0.00 0.00 +0.167 C ATOM 8 N LIG 1 -1.382 0.737 -0.880 0.00 0.00 -0.246 N ATOM 9 C LIG 1 2.047 -0.293 -1.852 0.00 0.00 +0.242 C ATOM 10 O LIG 1 2.972 -0.207 -2.667 0.00 0.00 -0.273 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -2.256 -2.337 0.694 0.00 0.00 +0.268 C ATOM 12 N LIG 1 -3.182 -2.091 1.704 0.00 0.00 -0.277 N ATOM 13 C LIG 1 -3.799 -3.164 2.436 0.00 0.00 +0.081 C ATOM 14 C LIG 1 -4.761 -2.579 3.428 0.00 0.00 +0.014 C ATOM 15 C LIG 1 -4.737 -1.083 3.259 0.00 0.00 +0.043 C ATOM 16 C LIG 1 -5.261 -3.475 2.328 0.00 0.00 +0.028 C ATOM 17 C LIG 1 -3.572 -0.781 2.277 0.00 0.00 +0.180 C ATOM 18 O LIG 1 -1.980 -3.489 0.353 0.00 0.00 -0.268 OA BRANCH 17 19 ATOM 19 C LIG 1 -2.450 -0.139 2.991 0.00 0.00 +0.085 C ATOM 20 N LIG 1 -1.562 0.366 3.545 0.00 0.00 -0.195 NA ENDBRANCH 17 19 ENDBRANCH 4 11 BRANCH 8 21 ATOM 21 C LIG 1 -1.719 2.145 -1.059 0.00 0.00 +0.114 C ATOM 22 C LIG 1 -1.988 2.848 0.280 0.00 0.00 +0.055 C ATOM 23 C LIG 1 -2.375 4.298 0.033 0.00 0.00 +0.162 C ATOM 24 O LIG 1 -3.504 4.371 -0.838 0.00 0.00 -0.380 OA ATOM 25 C LIG 1 -3.243 3.815 -2.124 0.00 0.00 +0.162 C ATOM 26 C LIG 1 -2.904 2.336 -2.011 0.00 0.00 +0.055 C ENDBRANCH 8 21 BRANCH 7 27 ATOM 27 N LIG 1 2.571 -0.311 0.550 0.00 0.00 -0.299 N ATOM 28 H LIG 1 1.885 -0.201 1.288 0.00 0.00 +0.150 HD ATOM 29 C LIG 1 3.790 0.223 0.881 0.00 0.00 +0.248 C ATOM 30 O LIG 1 3.967 0.741 1.979 0.00 0.00 -0.270 OA BRANCH 29 31 ATOM 31 C LIG 1 4.886 0.239 -0.097 0.00 0.00 +0.073 A ATOM 32 C LIG 1 5.741 -0.857 -0.255 0.00 0.00 +0.054 A ATOM 33 CL LIG 1 5.586 -2.305 0.673 0.00 0.00 -0.083 Cl ATOM 34 C LIG 1 6.792 -0.798 -1.177 0.00 0.00 +0.021 A ATOM 35 C LIG 1 7.009 0.359 -1.925 0.00 0.00 +0.003 A ATOM 36 C LIG 1 6.184 1.467 -1.740 0.00 0.00 +0.021 A ATOM 37 C LIG 1 5.131 1.415 -0.820 0.00 0.00 +0.054 A ATOM 38 CL LIG 1 4.183 2.847 -0.613 0.00 0.00 -0.083 Cl ENDBRANCH 29 31 ENDBRANCH 7 27 BRANCH 6 39 ATOM 39 C LIG 1 0.949 -3.023 0.761 0.00 0.00 -0.001 C ATOM 40 C LIG 1 2.053 -3.177 1.784 0.00 0.00 +0.004 C ATOM 41 C LIG 1 0.722 -2.626 2.205 0.00 0.00 +0.004 C ENDBRANCH 6 39 BRANCH 1 43 ATOM 42 C LIG 1 1.511 2.601 -3.071 0.00 0.00 +0.025 C ATOM 43 C LIG 1 0.723 1.304 -3.156 0.00 0.00 +0.112 C ENDBRANCH 1 43 TORSDOF 7