REMARK Name = BDB010618 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.050 0.815 -0.828 0.00 0.00 -0.308 N ATOM 2 C LIG 1 0.306 1.978 -0.173 0.00 0.00 +0.115 A ATOM 3 C LIG 1 -0.905 2.619 0.045 0.00 0.00 +0.184 A ATOM 4 N LIG 1 -1.040 3.782 0.699 0.00 0.00 -0.203 NA ATOM 5 C LIG 1 0.120 4.270 1.136 0.00 0.00 +0.202 A ATOM 6 N LIG 1 1.357 3.744 0.964 0.00 0.00 -0.222 NA ATOM 7 N LIG 1 -1.940 1.941 -0.517 0.00 0.00 -0.194 NA ATOM 8 C LIG 1 1.472 2.581 0.283 0.00 0.00 +0.101 A ATOM 9 C LIG 1 -1.416 0.862 -1.048 0.00 0.00 +0.201 A ENDROOT BRANCH 8 10 ATOM 10 C LIG 1 2.829 2.099 0.079 0.00 0.00 +0.008 A ATOM 11 C LIG 1 3.584 1.618 1.154 0.00 0.00 +0.050 A ATOM 12 C LIG 1 4.870 1.169 0.908 0.00 0.00 +0.132 A ATOM 13 CL LIG 1 5.832 0.532 2.175 0.00 0.00 -0.062 Cl ATOM 14 N LIG 1 5.461 1.171 -0.299 0.00 0.00 -0.224 NA ATOM 15 C LIG 1 4.729 1.673 -1.307 0.00 0.00 +0.132 A ATOM 16 CL LIG 1 5.513 1.672 -2.831 0.00 0.00 -0.062 Cl ATOM 17 C LIG 1 3.435 2.146 -1.180 0.00 0.00 +0.050 A ENDBRANCH 8 10 BRANCH 5 18 ATOM 18 C LIG 1 0.078 5.546 1.886 0.00 0.00 +0.220 A ATOM 19 N LIG 1 1.226 6.085 2.328 0.00 0.00 -0.269 N ATOM 20 H LIG 1 2.158 5.723 2.210 0.00 0.00 +0.174 HD ATOM 21 C LIG 1 0.906 7.219 2.963 0.00 0.00 +0.440 A ATOM 22 O LIG 1 1.692 7.984 3.498 0.00 0.00 -0.221 OA ATOM 23 O LIG 1 -0.456 7.376 2.912 0.00 0.00 -0.295 OA ATOM 24 N LIG 1 -0.965 6.248 2.190 0.00 0.00 -0.051 NA ENDBRANCH 5 18 BRANCH 9 25 ATOM 25 N LIG 1 -2.075 -0.097 -1.771 0.00 0.00 -0.289 N ATOM 26 C LIG 1 -3.508 -0.317 -1.338 0.00 0.00 +0.132 C ATOM 27 C LIG 1 -4.210 -1.339 -2.280 0.00 0.00 +0.187 C ATOM 28 O LIG 1 -4.130 -0.959 -3.663 0.00 0.00 -0.376 OA ATOM 29 C LIG 1 -2.757 -0.853 -4.053 0.00 0.00 +0.179 C ATOM 30 C LIG 1 -2.045 0.224 -3.232 0.00 0.00 +0.136 C BRANCH 26 31 ATOM 31 C LIG 1 -3.605 -0.783 0.114 0.00 0.00 -0.025 A ATOM 32 C LIG 1 -4.054 0.115 1.098 0.00 0.00 +0.005 A ATOM 33 C LIG 1 -4.162 -0.278 2.434 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -3.822 -1.574 2.809 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -3.367 -2.476 1.850 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -3.255 -2.082 0.514 0.00 0.00 +0.005 A ENDBRANCH 26 31 ENDBRANCH 9 25 BRANCH 1 37 ATOM 37 C LIG 1 0.833 -0.269 -1.227 0.00 0.00 +0.128 C BRANCH 37 42 ATOM 38 C LIG 1 2.539 -5.002 1.063 0.00 0.00 +0.007 C ATOM 39 C LIG 1 1.522 -4.149 0.302 0.00 0.00 -0.014 C ATOM 40 C LIG 1 2.182 -3.397 -0.869 0.00 0.00 +0.003 C ATOM 41 C LIG 1 2.572 -1.972 -0.490 0.00 0.00 +0.005 C ATOM 42 C LIG 1 1.357 -1.125 -0.057 0.00 0.00 +0.009 C ATOM 43 C LIG 1 0.234 -1.989 0.541 0.00 0.00 +0.005 C ATOM 44 C LIG 1 0.792 -3.204 1.271 0.00 0.00 +0.003 C ENDBRANCH 37 42 ENDBRANCH 1 37 TORSDOF 6