REMARK Name = BDB030825 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.469 -3.103 -3.155 0.00 0.00 +0.152 C ATOM 2 N LIG 1 -2.188 -2.408 -2.098 0.00 0.00 -0.308 N ATOM 3 C LIG 1 -1.482 -1.875 -0.984 0.00 0.00 +0.054 A ATOM 4 C LIG 1 -2.182 -1.184 0.019 0.00 0.00 +0.025 A ATOM 5 C LIG 1 -1.436 -0.557 1.045 0.00 0.00 +0.035 A ATOM 6 C LIG 1 -0.036 -0.635 1.123 0.00 0.00 +0.033 A ATOM 7 C LIG 1 0.620 -1.399 0.164 0.00 0.00 +0.025 A ATOM 8 C LIG 1 -3.670 -1.102 -0.031 0.00 0.00 +0.084 A ATOM 9 N LIG 1 -4.340 -0.623 1.099 0.00 0.00 -0.337 N ATOM 10 H LIG 1 -3.785 -0.628 1.946 0.00 0.00 +0.146 HD ATOM 11 C LIG 1 -5.351 0.424 1.106 0.00 0.00 +0.077 C ATOM 12 C LIG 1 -6.579 0.080 0.267 0.00 0.00 +0.063 C ATOM 13 C LIG 1 -6.264 -0.272 -1.177 0.00 0.00 +0.231 C ATOM 14 O LIG 1 -5.683 -1.569 -1.269 0.00 0.00 -0.485 OA ATOM 15 C LIG 1 -4.301 -1.557 -1.136 0.00 0.00 +0.207 A ATOM 16 C LIG 1 -0.087 -1.996 -0.884 0.00 0.00 +0.028 A ATOM 17 C LIG 1 -3.551 -2.209 -2.260 0.00 0.00 +0.295 A ATOM 18 O LIG 1 -4.161 -2.552 -3.276 0.00 0.00 -0.264 OA ENDROOT BRANCH 11 19 ATOM 19 C LIG 1 -4.717 1.739 0.725 0.00 0.00 +0.009 C ATOM 20 C LIG 1 -3.953 2.543 1.750 0.00 0.00 +0.005 C ATOM 21 C LIG 1 -5.276 3.043 1.239 0.00 0.00 +0.005 C ENDBRANCH 11 19 BRANCH 6 22 ATOM 22 N LIG 1 0.626 -0.021 2.203 0.00 0.00 -0.298 N ATOM 23 H LIG 1 0.020 0.574 2.760 0.00 0.00 +0.154 HD BRANCH 22 24 ATOM 24 C LIG 1 1.970 0.428 2.309 0.00 0.00 +0.147 A ATOM 25 C LIG 1 2.439 0.860 3.542 0.00 0.00 +0.099 A ATOM 26 CL LIG 1 1.459 0.935 4.952 0.00 0.00 -0.078 Cl ATOM 27 C LIG 1 3.753 1.252 3.583 0.00 0.00 +0.137 A ATOM 28 N LIG 1 4.569 1.236 2.511 0.00 0.00 -0.221 NA ATOM 29 C LIG 1 4.057 0.808 1.349 0.00 0.00 +0.220 A ATOM 30 N LIG 1 2.782 0.401 1.230 0.00 0.00 -0.198 NA BRANCH 29 31 ATOM 31 N LIG 1 4.860 0.802 0.228 0.00 0.00 -0.297 N ATOM 32 C LIG 1 6.310 0.891 0.396 0.00 0.00 +0.145 C ATOM 33 C LIG 1 7.016 -0.055 -0.576 0.00 0.00 +0.201 C ATOM 34 C LIG 1 6.592 0.270 -2.013 0.00 0.00 +0.277 C ATOM 35 F LIG 1 7.457 1.170 -2.559 0.00 0.00 -0.203 F ATOM 36 F LIG 1 6.739 -0.862 -2.760 0.00 0.00 -0.203 F ATOM 37 C LIG 1 5.179 0.793 -2.178 0.00 0.00 +0.097 C ATOM 38 C LIG 1 4.299 0.328 -1.030 0.00 0.00 +0.114 C BRANCH 33 39 ATOM 39 O LIG 1 8.439 0.010 -0.393 0.00 0.00 -0.384 OA ATOM 40 H LIG 1 8.851 -0.174 -1.258 0.00 0.00 +0.210 HD ENDBRANCH 33 39 ENDBRANCH 29 31 ENDBRANCH 22 24 ENDBRANCH 6 22 TORSDOF 5