REMARK Name = BDB029189 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.375 -0.465 -2.101 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -1.278 -0.821 -0.785 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -2.540 -0.754 -0.231 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -2.671 -0.975 1.197 0.00 0.00 +0.263 A ATOM 5 N LIG 1 -1.450 -1.248 1.826 0.00 0.00 -0.302 N ATOM 6 C LIG 1 -0.256 -1.316 1.119 0.00 0.00 +0.204 A ATOM 7 C LIG 1 -1.461 -1.450 3.258 0.00 0.00 +0.153 C ATOM 8 O LIG 1 -3.742 -0.908 1.796 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -3.459 -0.437 -1.269 0.00 0.00 +0.014 A ATOM 10 N LIG 1 -0.116 -1.121 -0.158 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -2.703 -0.277 -2.420 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -4.903 -0.275 -1.240 0.00 0.00 -0.012 A ATOM 13 C LIG 1 -5.711 -1.220 -0.592 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -7.108 -1.052 -0.532 0.00 0.00 +0.081 A ATOM 15 C LIG 1 -7.709 0.049 -1.155 0.00 0.00 +0.164 A ATOM 16 C LIG 1 -6.900 0.980 -1.805 0.00 0.00 +0.166 A ATOM 17 F LIG 1 -7.453 2.046 -2.405 0.00 0.00 -0.202 F ATOM 18 C LIG 1 -5.509 0.828 -1.851 0.00 0.00 +0.050 A BRANCH 14 19 ATOM 19 C LIG 1 -7.901 -2.075 0.197 0.00 0.00 +0.245 C ATOM 20 O LIG 1 -7.575 -3.249 0.238 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 -9.022 -1.631 0.845 0.00 0.00 -0.325 N ATOM 22 H LIG 1 -9.428 -2.315 1.473 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 -9.034 -0.677 1.196 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 -9.075 0.255 -1.174 0.00 0.00 -0.503 OA ATOM 25 H LIG 1 -9.524 -0.554 -0.866 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 9 12 BRANCH 1 26 ATOM 26 C LIG 1 -0.261 -0.234 -3.013 0.00 0.00 +0.219 C BRANCH 26 29 ATOM 27 N LIG 1 0.012 2.194 -2.420 0.00 0.00 -0.283 N ATOM 28 H LIG 1 -0.345 3.103 -2.693 0.00 0.00 +0.155 HD ATOM 29 C LIG 1 -0.151 1.239 -3.388 0.00 0.00 +0.237 C ATOM 30 O LIG 1 -0.300 1.613 -4.550 0.00 0.00 -0.274 OA BRANCH 27 37 ATOM 31 C LIG 1 2.350 1.268 0.334 0.00 0.00 +0.126 A ATOM 32 N LIG 1 1.862 1.996 1.357 0.00 0.00 -0.203 NA ATOM 33 C LIG 1 0.813 2.819 1.109 0.00 0.00 +0.235 A ATOM 34 F LIG 1 0.387 3.571 2.141 0.00 0.00 -0.182 F ATOM 35 C LIG 1 0.179 2.938 -0.117 0.00 0.00 +0.116 A ATOM 36 CL LIG 1 -1.123 4.051 -0.336 0.00 0.00 -0.077 Cl ATOM 37 C LIG 1 0.610 2.106 -1.144 0.00 0.00 +0.060 A ATOM 38 C LIG 1 1.715 1.276 -0.911 0.00 0.00 +0.068 A BRANCH 31 43 ATOM 39 N LIG 1 5.703 -1.225 0.815 0.00 0.00 -0.299 NA ATOM 40 C LIG 1 5.952 0.017 0.074 0.00 0.00 +0.106 C ATOM 41 C LIG 1 4.626 0.648 -0.469 0.00 0.00 +0.086 C ATOM 42 C LIG 1 4.925 2.101 -0.868 0.00 0.00 +0.029 C ATOM 43 N LIG 1 3.514 0.532 0.520 0.00 0.00 -0.310 N ATOM 44 C LIG 1 3.930 0.287 1.907 0.00 0.00 +0.122 C ATOM 45 C LIG 1 4.845 -0.976 1.992 0.00 0.00 +0.103 C BRANCH 39 47 ATOM 46 C LIG 1 7.998 -1.352 1.907 0.00 0.00 +0.020 C ATOM 47 C LIG 1 6.899 -2.026 1.094 0.00 0.00 +0.081 C ENDBRANCH 39 47 ENDBRANCH 31 43 ENDBRANCH 27 37 ENDBRANCH 26 29 ENDBRANCH 1 26 TORSDOF 8