REMARK Name = BDB045492 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.217 1.545 -0.276 0.00 0.00 -0.285 N ATOM 2 C LIG 1 -1.501 2.802 -0.816 0.00 0.00 +0.306 C ATOM 3 N LIG 1 -2.837 3.134 -0.813 0.00 0.00 -0.269 N ATOM 4 H LIG 1 -3.410 2.621 -0.164 0.00 0.00 +0.156 HD ATOM 5 O LIG 1 -0.604 3.526 -1.241 0.00 0.00 -0.252 OA ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 -3.445 4.258 -1.409 0.00 0.00 +0.035 A ATOM 7 C LIG 1 -4.790 4.502 -1.092 0.00 0.00 +0.026 A ATOM 8 C LIG 1 -5.467 5.588 -1.653 0.00 0.00 +0.040 A ATOM 9 C LIG 1 -4.801 6.427 -2.535 0.00 0.00 +0.124 A ATOM 10 F LIG 1 -5.449 7.468 -3.074 0.00 0.00 -0.205 F ATOM 11 C LIG 1 -3.473 6.197 -2.869 0.00 0.00 +0.040 A ATOM 12 C LIG 1 -2.796 5.110 -2.308 0.00 0.00 +0.026 A ENDBRANCH 3 6 BRANCH 1 13 ATOM 13 C LIG 1 -2.202 0.498 0.010 0.00 0.00 +0.109 C BRANCH 13 14 ATOM 14 C LIG 1 -2.615 0.506 1.483 0.00 0.00 +0.019 C BRANCH 14 15 ATOM 15 C LIG 1 -3.752 -0.470 1.799 0.00 0.00 +0.002 C BRANCH 15 16 ATOM 16 C LIG 1 -3.362 -1.937 1.604 0.00 0.00 +0.000 C BRANCH 16 17 ATOM 17 C LIG 1 -4.492 -2.872 2.040 0.00 0.00 -0.000 C BRANCH 17 19 ATOM 18 C LIG 1 -5.228 -5.271 2.275 0.00 0.00 +0.004 C ATOM 19 C LIG 1 -4.108 -4.338 1.842 0.00 0.00 -0.003 C ENDBRANCH 17 19 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 1 13 BRANCH 1 20 ATOM 20 C LIG 1 0.196 1.177 -0.136 0.00 0.00 +0.114 C BRANCH 20 21 ATOM 21 C LIG 1 0.780 0.603 -1.432 0.00 0.00 +0.054 C BRANCH 21 22 ATOM 22 C LIG 1 2.221 0.194 -1.261 0.00 0.00 -0.046 A ATOM 23 C LIG 1 2.561 -1.130 -0.963 0.00 0.00 +0.007 A ATOM 24 C LIG 1 3.900 -1.504 -0.786 0.00 0.00 +0.046 A ATOM 25 C LIG 1 4.916 -0.562 -0.893 0.00 0.00 +0.122 A ATOM 26 C LIG 1 4.574 0.760 -1.194 0.00 0.00 +0.046 A ATOM 27 C LIG 1 3.242 1.141 -1.373 0.00 0.00 +0.007 A BRANCH 25 28 ATOM 28 O LIG 1 6.254 -0.762 -0.758 0.00 0.00 -0.475 OA BRANCH 28 29 ATOM 29 C LIG 1 6.859 -1.965 -0.262 0.00 0.00 +0.200 C ATOM 30 C LIG 1 6.803 -3.094 -1.298 0.00 0.00 +0.067 C ATOM 31 C LIG 1 6.367 -2.395 1.124 0.00 0.00 +0.067 C BRANCH 29 32 ATOM 32 C LIG 1 8.340 -1.576 -0.085 0.00 0.00 +0.348 C ATOM 33 O LIG 1 9.315 -2.187 -0.498 0.00 0.00 -0.247 OA BRANCH 32 34 ATOM 34 O LIG 1 8.529 -0.450 0.640 0.00 0.00 -0.478 OA ATOM 35 H LIG 1 9.500 -0.325 0.638 0.00 0.00 +0.295 HD ENDBRANCH 32 34 ENDBRANCH 29 32 ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 1 20 TORSDOF 14