REMARK Name = BDB010620 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.107 -1.729 0.871 0.00 0.00 +0.101 A ATOM 2 C LIG 1 -0.838 -1.166 0.948 0.00 0.00 +0.115 A ATOM 3 C LIG 1 -0.066 -1.408 2.074 0.00 0.00 +0.184 A ATOM 4 N LIG 1 1.162 -0.835 1.974 0.00 0.00 -0.194 NA ATOM 5 C LIG 1 1.193 -0.260 0.794 0.00 0.00 +0.201 A ATOM 6 N LIG 1 -0.470 -2.126 3.134 0.00 0.00 -0.203 NA ATOM 7 C LIG 1 -1.720 -2.588 2.994 0.00 0.00 +0.202 A ATOM 8 N LIG 1 -0.056 -0.317 0.193 0.00 0.00 -0.308 N ATOM 9 N LIG 1 -2.544 -2.432 1.940 0.00 0.00 -0.222 NA ENDROOT BRANCH 1 15 ATOM 10 C LIG 1 -3.530 -2.082 -2.576 0.00 0.00 +0.216 A ATOM 11 N LIG 1 -4.758 -1.545 -2.473 0.00 0.00 -0.201 NA ATOM 12 C LIG 1 -5.112 -1.106 -1.250 0.00 0.00 +0.134 A ATOM 13 CL LIG 1 -6.692 -0.446 -1.163 0.00 0.00 -0.062 Cl ATOM 14 C LIG 1 -4.297 -1.143 -0.134 0.00 0.00 +0.050 A ATOM 15 C LIG 1 -3.008 -1.668 -0.270 0.00 0.00 +0.010 A ATOM 16 C LIG 1 -2.633 -2.167 -1.523 0.00 0.00 +0.077 A BRANCH 10 18 ATOM 17 C LIG 1 -4.083 -2.521 -4.808 0.00 0.00 +0.279 C ATOM 18 O LIG 1 -3.086 -2.565 -3.791 0.00 0.00 -0.480 OA ENDBRANCH 10 18 ENDBRANCH 1 15 BRANCH 7 19 ATOM 19 C LIG 1 -2.236 -3.365 4.143 0.00 0.00 +0.220 A ATOM 20 N LIG 1 -1.446 -3.562 5.212 0.00 0.00 -0.269 N ATOM 21 H LIG 1 -0.502 -3.237 5.341 0.00 0.00 +0.174 HD ATOM 22 C LIG 1 -2.153 -4.284 6.091 0.00 0.00 +0.440 A ATOM 23 O LIG 1 -1.767 -4.660 7.185 0.00 0.00 -0.221 OA ATOM 24 O LIG 1 -3.393 -4.530 5.553 0.00 0.00 -0.295 OA ATOM 25 N LIG 1 -3.406 -3.904 4.264 0.00 0.00 -0.051 NA ENDBRANCH 7 19 BRANCH 5 26 ATOM 26 N LIG 1 2.241 0.411 0.259 0.00 0.00 -0.289 N ATOM 27 C LIG 1 2.867 0.021 -1.018 0.00 0.00 +0.132 C ATOM 28 C LIG 1 3.355 1.349 -1.670 0.00 0.00 +0.187 C ATOM 29 O LIG 1 4.128 2.230 -0.833 0.00 0.00 -0.376 OA ATOM 30 C LIG 1 4.352 1.738 0.493 0.00 0.00 +0.179 C ATOM 31 C LIG 1 3.100 1.171 1.181 0.00 0.00 +0.136 C BRANCH 27 32 ATOM 32 C LIG 1 3.909 -1.098 -0.875 0.00 0.00 -0.025 A ATOM 33 C LIG 1 5.209 -1.000 -1.403 0.00 0.00 +0.005 A ATOM 34 C LIG 1 6.121 -2.055 -1.292 0.00 0.00 +0.000 A ATOM 35 C LIG 1 5.750 -3.238 -0.662 0.00 0.00 +0.000 A ATOM 36 C LIG 1 4.467 -3.367 -0.145 0.00 0.00 +0.000 A ATOM 37 C LIG 1 3.556 -2.313 -0.257 0.00 0.00 +0.005 A ENDBRANCH 27 32 ENDBRANCH 5 26 BRANCH 8 38 ATOM 38 C LIG 1 -0.505 0.549 -0.887 0.00 0.00 +0.128 C BRANCH 38 39 ATOM 39 C LIG 1 -0.545 2.048 -0.526 0.00 0.00 +0.009 C ATOM 40 C LIG 1 -1.535 2.340 0.618 0.00 0.00 +0.005 C ATOM 41 C LIG 1 -2.198 3.717 0.528 0.00 0.00 +0.003 C ATOM 42 C LIG 1 -1.296 4.796 -0.075 0.00 0.00 -0.014 C ATOM 43 C LIG 1 -0.145 5.158 0.870 0.00 0.00 +0.007 C ATOM 44 C LIG 1 -0.779 4.389 -1.468 0.00 0.00 +0.003 C ATOM 45 C LIG 1 -0.879 2.889 -1.762 0.00 0.00 +0.005 C ENDBRANCH 38 39 ENDBRANCH 8 38 TORSDOF 7