REMARK Name = BDB031029 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 F LIG 1 -1.718 1.686 -2.787 0.00 0.00 -0.202 F ATOM 2 C LIG 1 -0.655 1.209 -2.127 0.00 0.00 +0.167 A ATOM 3 C LIG 1 -0.745 0.256 -1.133 0.00 0.00 +0.111 A ATOM 4 N LIG 1 0.368 -0.215 -0.511 0.00 0.00 -0.211 NA ATOM 5 C LIG 1 1.569 0.272 -0.871 0.00 0.00 +0.221 A ATOM 6 N LIG 1 1.722 1.201 -1.827 0.00 0.00 -0.220 NA ATOM 7 C LIG 1 0.606 1.648 -2.437 0.00 0.00 +0.155 A ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 -2.023 -0.332 -0.670 0.00 0.00 +0.005 A ATOM 9 C LIG 1 -3.219 0.414 -0.645 0.00 0.00 +0.027 A ATOM 10 C LIG 1 -4.408 -0.190 -0.193 0.00 0.00 +0.041 A ATOM 11 C LIG 1 -4.448 -1.512 0.238 0.00 0.00 +0.080 A ATOM 12 N LIG 1 -5.688 -1.963 0.651 0.00 0.00 -0.225 NA ATOM 13 C LIG 1 -6.588 -1.014 0.546 0.00 0.00 +0.159 A ATOM 14 C LIG 1 -3.257 -2.260 0.223 0.00 0.00 +0.029 A ATOM 15 S LIG 1 -5.984 0.480 -0.063 0.00 0.00 -0.052 S ATOM 16 C LIG 1 -2.069 -1.664 -0.225 0.00 0.00 +0.012 A BRANCH 13 17 ATOM 17 N LIG 1 -7.879 -1.252 0.889 0.00 0.00 -0.321 N ATOM 18 H LIG 1 -7.986 -2.144 1.363 0.00 0.00 +0.148 HD BRANCH 17 19 ATOM 19 C LIG 1 -8.766 -0.199 1.351 0.00 0.00 +0.072 C ATOM 20 C LIG 1 -9.900 -0.789 2.202 0.00 0.00 +0.022 C ATOM 21 C LIG 1 -11.087 0.114 1.921 0.00 0.00 +0.002 C ATOM 22 C LIG 1 -10.972 0.353 0.426 0.00 0.00 +0.002 C ATOM 23 C LIG 1 -9.474 0.508 0.182 0.00 0.00 +0.022 C ENDBRANCH 17 19 ENDBRANCH 13 17 ENDBRANCH 3 8 BRANCH 5 24 ATOM 24 N LIG 1 2.648 -0.252 -0.187 0.00 0.00 -0.268 N ATOM 25 H LIG 1 2.375 -0.932 0.504 0.00 0.00 +0.156 HD BRANCH 24 26 ATOM 26 C LIG 1 4.016 -0.058 -0.223 0.00 0.00 +0.125 A ATOM 27 N LIG 1 4.717 -0.802 0.654 0.00 0.00 -0.238 NA ATOM 28 C LIG 1 6.072 -0.664 0.673 0.00 0.00 +0.136 A ATOM 29 C LIG 1 6.826 0.184 -0.139 0.00 0.00 +0.048 A ATOM 30 C LIG 1 6.060 0.938 -1.028 0.00 0.00 +0.028 A ATOM 31 C LIG 1 4.664 0.821 -1.075 0.00 0.00 +0.045 A BRANCH 29 32 ATOM 32 N LIG 1 8.203 0.293 -0.071 0.00 0.00 -0.326 N ATOM 33 C LIG 1 8.985 0.785 -1.219 0.00 0.00 +0.120 C ATOM 34 C LIG 1 10.406 0.175 -1.242 0.00 0.00 +0.100 C ATOM 35 N LIG 1 11.202 0.365 -0.018 0.00 0.00 -0.313 NA ATOM 36 H LIG 1 11.714 1.245 -0.078 0.00 0.00 +0.122 HD ATOM 37 C LIG 1 10.343 0.413 1.180 0.00 0.00 +0.100 C ATOM 38 C LIG 1 8.971 -0.287 1.043 0.00 0.00 +0.120 C ENDBRANCH 29 32 ENDBRANCH 24 26 ENDBRANCH 5 24 TORSDOF 6