REMARK Name = BDB010518 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.853 1.626 0.480 0.00 0.00 +0.201 A ATOM 2 N LIG 1 -0.651 0.383 -0.096 0.00 0.00 -0.308 N ATOM 3 C LIG 1 -1.452 -0.518 0.574 0.00 0.00 +0.115 A ATOM 4 C LIG 1 -2.018 0.234 1.594 0.00 0.00 +0.184 A ATOM 5 N LIG 1 -2.845 -0.258 2.529 0.00 0.00 -0.203 NA ATOM 6 C LIG 1 -3.076 -1.562 2.383 0.00 0.00 +0.202 A ATOM 7 N LIG 1 -2.589 -2.388 1.427 0.00 0.00 -0.222 NA ATOM 8 C LIG 1 -1.764 -1.869 0.489 0.00 0.00 +0.101 A ATOM 9 N LIG 1 -1.633 1.537 1.530 0.00 0.00 -0.194 NA ENDROOT BRANCH 1 12 ATOM 10 C LIG 1 -2.319 3.287 -1.336 0.00 0.00 +0.030 C ATOM 11 C LIG 1 -0.795 3.413 -1.203 0.00 0.00 +0.099 C ATOM 12 N LIG 1 -0.241 2.753 0.022 0.00 0.00 -0.294 N ATOM 13 C LIG 1 0.151 3.720 1.082 0.00 0.00 +0.136 C ATOM 14 C LIG 1 -0.791 4.929 1.119 0.00 0.00 +0.179 C ATOM 15 O LIG 1 -0.842 5.661 -0.117 0.00 0.00 -0.376 OA ATOM 16 C LIG 1 -0.379 4.904 -1.242 0.00 0.00 +0.182 C ENDBRANCH 1 12 BRANCH 6 17 ATOM 17 C LIG 1 -3.974 -2.208 3.367 0.00 0.00 +0.220 A ATOM 18 N LIG 1 -4.237 -3.520 3.248 0.00 0.00 -0.269 N ATOM 19 H LIG 1 -3.889 -4.148 2.543 0.00 0.00 +0.174 HD ATOM 20 C LIG 1 -5.065 -3.844 4.249 0.00 0.00 +0.440 A ATOM 21 O LIG 1 -5.525 -4.953 4.466 0.00 0.00 -0.221 OA ATOM 22 O LIG 1 -5.309 -2.716 4.993 0.00 0.00 -0.295 OA ATOM 23 N LIG 1 -4.569 -1.656 4.375 0.00 0.00 -0.051 NA ENDBRANCH 6 17 BRANCH 8 24 ATOM 24 C LIG 1 -1.301 -2.788 -0.537 0.00 0.00 +0.004 A ATOM 25 C LIG 1 -0.275 -3.704 -0.263 0.00 0.00 +0.030 A ATOM 26 C LIG 1 0.171 -4.581 -1.252 0.00 0.00 +0.042 A ATOM 27 CL LIG 1 1.450 -5.677 -0.905 0.00 0.00 -0.084 Cl ATOM 28 C LIG 1 -0.407 -4.571 -2.520 0.00 0.00 +0.020 A ATOM 29 C LIG 1 -1.442 -3.682 -2.800 0.00 0.00 +0.002 A ATOM 30 C LIG 1 -1.889 -2.798 -1.814 0.00 0.00 +0.010 A ENDBRANCH 8 24 BRANCH 2 31 ATOM 31 C LIG 1 0.307 0.103 -1.150 0.00 0.00 +0.128 C BRANCH 31 32 ATOM 32 C LIG 1 1.783 0.207 -0.719 0.00 0.00 +0.009 C ATOM 33 C LIG 1 2.697 0.132 -1.958 0.00 0.00 +0.005 C ATOM 34 C LIG 1 4.056 -0.519 -1.692 0.00 0.00 +0.003 C ATOM 35 C LIG 1 4.608 -0.238 -0.292 0.00 0.00 -0.014 C ATOM 36 C LIG 1 5.024 1.228 -0.138 0.00 0.00 +0.007 C ATOM 37 C LIG 1 3.614 -0.661 0.805 0.00 0.00 +0.003 C ATOM 38 C LIG 1 2.177 -0.858 0.310 0.00 0.00 +0.005 C ENDBRANCH 31 32 ENDBRANCH 2 31 TORSDOF 5