REMARK Name = BDB027380 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.841 -0.374 0.887 0.00 0.00 -0.003 A ATOM 2 C LIG 1 0.233 -1.275 0.897 0.00 0.00 +0.053 A ATOM 3 C LIG 1 -0.091 -2.620 0.664 0.00 0.00 +0.134 A ATOM 4 N LIG 1 -1.330 -3.117 0.436 0.00 0.00 -0.253 NA ATOM 5 C LIG 1 -2.358 -2.244 0.435 0.00 0.00 +0.071 A ATOM 6 C LIG 1 -2.143 -0.887 0.672 0.00 0.00 +0.035 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -3.695 -2.824 0.185 0.00 0.00 +0.003 A ATOM 8 C LIG 1 -4.728 -2.089 -0.426 0.00 0.00 +0.051 A ATOM 9 C LIG 1 -5.979 -2.664 -0.647 0.00 0.00 +0.159 A ATOM 10 F LIG 1 -6.941 -1.933 -1.229 0.00 0.00 -0.202 F ATOM 11 C LIG 1 -6.231 -3.976 -0.273 0.00 0.00 +0.158 A ATOM 12 F LIG 1 -7.436 -4.522 -0.487 0.00 0.00 -0.202 F ATOM 13 C LIG 1 -5.234 -4.733 0.324 0.00 0.00 +0.042 A ATOM 14 C LIG 1 -3.977 -4.160 0.547 0.00 0.00 +0.013 A ENDBRANCH 5 7 BRANCH 2 15 ATOM 15 N LIG 1 1.575 -0.980 1.136 0.00 0.00 -0.326 N ATOM 16 C LIG 1 2.267 -0.170 0.108 0.00 0.00 +0.133 C ATOM 17 C LIG 1 3.812 -0.412 0.209 0.00 0.00 +0.075 C ATOM 18 C LIG 1 4.248 -0.071 1.660 0.00 0.00 +0.031 C ATOM 19 C LIG 1 3.424 -0.805 2.728 0.00 0.00 +0.021 C ATOM 20 C LIG 1 1.918 -0.631 2.521 0.00 0.00 +0.105 C BRANCH 17 21 ATOM 21 C LIG 1 4.571 0.483 -0.778 0.00 0.00 +0.064 A ATOM 22 N LIG 1 3.899 1.521 -1.337 0.00 0.00 -0.238 NA ATOM 23 C LIG 1 4.580 2.312 -2.194 0.00 0.00 +0.130 A ATOM 24 CL LIG 1 3.655 3.595 -2.856 0.00 0.00 -0.062 Cl ATOM 25 C LIG 1 5.908 2.142 -2.534 0.00 0.00 +0.040 A ATOM 26 C LIG 1 6.591 1.082 -1.952 0.00 0.00 +0.005 A ATOM 27 C LIG 1 5.919 0.244 -1.064 0.00 0.00 +0.025 A ENDBRANCH 17 21 BRANCH 17 28 ATOM 28 N LIG 1 4.085 -1.856 -0.048 0.00 0.00 -0.319 NA ATOM 29 H LIG 1 3.810 -2.057 -1.011 0.00 0.00 +0.119 HD ATOM 30 H LIG 1 3.402 -2.377 0.511 0.00 0.00 +0.119 HD ENDBRANCH 17 28 ENDBRANCH 2 15 BRANCH 1 31 ATOM 31 C LIG 1 -0.714 1.110 1.142 0.00 0.00 +0.161 C BRANCH 31 36 ATOM 32 C LIG 1 -3.553 3.954 -1.566 0.00 0.00 +0.147 A ATOM 33 C LIG 1 -2.408 3.204 -1.250 0.00 0.00 +0.147 A ATOM 34 N LIG 1 -1.236 2.958 -1.934 0.00 0.00 -0.231 NA ATOM 35 C LIG 1 -0.533 2.185 -1.132 0.00 0.00 +0.202 A ATOM 36 N LIG 1 -1.205 1.905 0.028 0.00 0.00 -0.310 N ATOM 37 C LIG 1 -2.410 2.553 -0.027 0.00 0.00 +0.166 A ATOM 38 N LIG 1 -3.390 2.551 0.892 0.00 0.00 -0.216 NA ATOM 39 C LIG 1 -4.437 3.295 0.477 0.00 0.00 +0.225 A ATOM 40 N LIG 1 -4.577 3.974 -0.682 0.00 0.00 -0.219 NA BRANCH 32 41 ATOM 41 N LIG 1 -3.696 4.660 -2.754 0.00 0.00 -0.341 N ATOM 42 H LIG 1 -3.074 4.341 -3.489 0.00 0.00 +0.144 HD ATOM 43 H LIG 1 -4.666 4.818 -2.991 0.00 0.00 +0.144 HD ENDBRANCH 32 41 ENDBRANCH 31 36 ENDBRANCH 1 31 TORSDOF 7