REMARK Name = BDB029198 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.803 1.593 -1.237 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -3.366 1.877 -0.024 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -4.365 0.956 0.212 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -5.109 1.065 1.452 0.00 0.00 +0.263 A ATOM 5 N LIG 1 -4.671 2.118 2.265 0.00 0.00 -0.302 N ATOM 6 C LIG 1 -3.642 2.967 1.882 0.00 0.00 +0.204 A ATOM 7 C LIG 1 -5.339 2.314 3.534 0.00 0.00 +0.153 C ATOM 8 O LIG 1 -6.043 0.323 1.748 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -4.399 0.058 -0.895 0.00 0.00 +0.017 A ATOM 10 N LIG 1 -2.964 2.893 0.774 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -3.422 0.494 -1.778 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -5.243 -1.099 -1.158 0.00 0.00 +0.023 A ATOM 13 C LIG 1 -4.722 -2.292 -1.673 0.00 0.00 +0.170 A ATOM 14 F LIG 1 -3.411 -2.406 -1.943 0.00 0.00 -0.202 F ATOM 15 C LIG 1 -5.550 -3.387 -1.908 0.00 0.00 +0.201 A ATOM 16 F LIG 1 -5.022 -4.512 -2.415 0.00 0.00 -0.199 F ATOM 17 C LIG 1 -6.910 -3.324 -1.614 0.00 0.00 +0.167 A ATOM 18 C LIG 1 -7.446 -2.149 -1.069 0.00 0.00 +0.081 A ATOM 19 C LIG 1 -6.616 -1.033 -0.881 0.00 0.00 +0.028 A BRANCH 18 20 ATOM 20 C LIG 1 -8.880 -2.097 -0.693 0.00 0.00 +0.245 C ATOM 21 O LIG 1 -9.675 -2.896 -1.174 0.00 0.00 -0.270 OA ATOM 22 N LIG 1 -9.264 -1.180 0.244 0.00 0.00 -0.325 N ATOM 23 H LIG 1 -10.213 -1.265 0.588 0.00 0.00 +0.145 HD ATOM 24 H LIG 1 -8.595 -0.743 0.869 0.00 0.00 +0.145 HD ENDBRANCH 18 20 BRANCH 17 25 ATOM 25 O LIG 1 -7.673 -4.435 -1.869 0.00 0.00 -0.503 OA ATOM 26 H LIG 1 -8.620 -4.204 -1.731 0.00 0.00 +0.292 HD ENDBRANCH 17 25 ENDBRANCH 9 12 BRANCH 1 27 ATOM 27 C LIG 1 -1.740 2.357 -1.865 0.00 0.00 +0.219 C BRANCH 27 30 ATOM 28 N LIG 1 -0.095 2.276 -0.073 0.00 0.00 -0.283 N ATOM 29 H LIG 1 -0.864 2.702 0.451 0.00 0.00 +0.155 HD ATOM 30 C LIG 1 -0.367 1.927 -1.387 0.00 0.00 +0.237 C ATOM 31 O LIG 1 0.405 1.355 -2.153 0.00 0.00 -0.274 OA BRANCH 28 38 ATOM 32 C LIG 1 3.382 1.200 0.878 0.00 0.00 +0.126 A ATOM 33 N LIG 1 3.417 1.610 2.163 0.00 0.00 -0.203 NA ATOM 34 C LIG 1 2.330 2.211 2.690 0.00 0.00 +0.235 A ATOM 35 F LIG 1 2.425 2.592 3.975 0.00 0.00 -0.182 F ATOM 36 C LIG 1 1.157 2.449 1.997 0.00 0.00 +0.116 A ATOM 37 CL LIG 1 -0.165 3.234 2.780 0.00 0.00 -0.077 Cl ATOM 38 C LIG 1 1.098 2.043 0.665 0.00 0.00 +0.060 A ATOM 39 C LIG 1 2.229 1.423 0.117 0.00 0.00 +0.068 A BRANCH 32 42 ATOM 40 C LIG 1 5.021 -1.198 2.011 0.00 0.00 +0.029 C ATOM 41 C LIG 1 5.512 0.097 1.350 0.00 0.00 +0.086 C ATOM 42 N LIG 1 4.529 0.606 0.354 0.00 0.00 -0.310 N ATOM 43 C LIG 1 4.481 -0.148 -0.912 0.00 0.00 +0.122 C ATOM 44 C LIG 1 5.897 -0.406 -1.481 0.00 0.00 +0.104 C ATOM 45 N LIG 1 6.827 -1.020 -0.506 0.00 0.00 -0.292 NA ATOM 46 C LIG 1 6.894 -0.121 0.672 0.00 0.00 +0.107 C BRANCH 45 47 ATOM 47 C LIG 1 8.171 -1.130 -1.113 0.00 0.00 +0.108 C ATOM 48 C LIG 1 8.228 -2.289 -2.126 0.00 0.00 +0.181 C ATOM 49 O LIG 1 9.395 -2.845 -1.457 0.00 0.00 -0.377 OA ATOM 50 C LIG 1 9.081 -2.051 -0.279 0.00 0.00 +0.181 C ENDBRANCH 45 47 ENDBRANCH 32 42 ENDBRANCH 28 38 ENDBRANCH 27 30 ENDBRANCH 1 27 TORSDOF 8