REMARK Name = BDB031018 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 F LIG 1 -1.981 1.403 3.926 0.00 0.00 -0.202 F ATOM 2 C LIG 1 -1.008 0.921 3.142 0.00 0.00 +0.167 A ATOM 3 C LIG 1 -1.250 0.190 1.997 0.00 0.00 +0.111 A ATOM 4 N LIG 1 -0.227 -0.298 1.246 0.00 0.00 -0.211 NA ATOM 5 C LIG 1 1.038 -0.051 1.632 0.00 0.00 +0.221 A ATOM 6 N LIG 1 1.339 0.654 2.734 0.00 0.00 -0.220 NA ATOM 7 C LIG 1 0.308 1.124 3.467 0.00 0.00 +0.155 A ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 -2.605 -0.133 1.500 0.00 0.00 +0.005 A ATOM 9 C LIG 1 -3.682 0.766 1.641 0.00 0.00 +0.027 A ATOM 10 C LIG 1 -4.954 0.411 1.148 0.00 0.00 +0.041 A ATOM 11 C LIG 1 -5.190 -0.808 0.520 0.00 0.00 +0.080 A ATOM 12 N LIG 1 -6.488 -1.016 0.095 0.00 0.00 -0.225 NA ATOM 13 C LIG 1 -7.237 0.021 0.385 0.00 0.00 +0.159 A ATOM 14 C LIG 1 -4.117 -1.704 0.370 0.00 0.00 +0.029 A ATOM 15 S LIG 1 -6.421 1.308 1.182 0.00 0.00 -0.052 S ATOM 16 C LIG 1 -2.849 -1.357 0.854 0.00 0.00 +0.012 A BRANCH 13 17 ATOM 17 N LIG 1 -8.553 0.135 0.096 0.00 0.00 -0.321 N ATOM 18 H LIG 1 -8.953 1.066 0.133 0.00 0.00 +0.148 HD BRANCH 17 19 ATOM 19 C LIG 1 -9.165 -0.794 -0.845 0.00 0.00 +0.072 C ATOM 20 C LIG 1 -8.894 -0.389 -2.292 0.00 0.00 +0.022 C ATOM 21 C LIG 1 -9.881 0.741 -2.560 0.00 0.00 +0.002 C ATOM 22 C LIG 1 -11.097 0.442 -1.685 0.00 0.00 +0.002 C ATOM 23 C LIG 1 -10.688 -0.700 -0.752 0.00 0.00 +0.022 C ENDBRANCH 17 19 ENDBRANCH 13 17 ENDBRANCH 3 8 BRANCH 5 24 ATOM 24 N LIG 1 2.018 -0.578 0.815 0.00 0.00 -0.268 N ATOM 25 H LIG 1 1.637 -1.077 0.026 0.00 0.00 +0.156 HD BRANCH 24 26 ATOM 26 C LIG 1 3.400 -0.598 0.831 0.00 0.00 +0.125 A ATOM 27 N LIG 1 3.965 -1.270 -0.196 0.00 0.00 -0.240 NA ATOM 28 C LIG 1 5.317 -1.340 -0.255 0.00 0.00 +0.117 A ATOM 29 C LIG 1 6.170 -0.766 0.676 0.00 0.00 -0.015 A ATOM 30 C LIG 1 5.575 -0.077 1.730 0.00 0.00 +0.010 A ATOM 31 C LIG 1 4.183 0.008 1.805 0.00 0.00 +0.044 A BRANCH 29 32 ATOM 32 C LIG 1 7.665 -0.910 0.559 0.00 0.00 +0.121 C BRANCH 32 33 ATOM 33 N LIG 1 8.205 -0.411 -0.713 0.00 0.00 -0.296 NA ATOM 34 C LIG 1 8.002 1.048 -0.860 0.00 0.00 +0.100 C ATOM 35 C LIG 1 9.014 1.707 -1.821 0.00 0.00 +0.096 C ATOM 36 N LIG 1 10.418 1.567 -1.399 0.00 0.00 -0.314 NA ATOM 37 H LIG 1 10.701 2.388 -0.865 0.00 0.00 +0.122 HD ATOM 38 C LIG 1 10.618 0.367 -0.572 0.00 0.00 +0.096 C ATOM 39 C LIG 1 9.628 -0.774 -0.883 0.00 0.00 +0.100 C ENDBRANCH 32 33 ENDBRANCH 29 32 ENDBRANCH 24 26 ENDBRANCH 5 24 TORSDOF 7