REMARK Name = BDB054620 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.109 1.257 0.035 0.00 0.00 -0.005 A ATOM 2 C LIG 1 -2.271 0.858 -0.649 0.00 0.00 +0.137 A ATOM 3 C LIG 1 -3.464 1.590 -0.519 0.00 0.00 +0.092 A ATOM 4 C LIG 1 -3.540 2.677 0.347 0.00 0.00 +0.124 A ATOM 5 C LIG 1 -2.407 3.045 1.070 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -1.205 2.352 0.910 0.00 0.00 +0.011 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 0.247 0.615 -0.152 0.00 0.00 +0.042 C BRANCH 7 8 ATOM 8 C LIG 1 0.840 0.891 -1.538 0.00 0.00 +0.046 C BRANCH 8 9 ATOM 9 C LIG 1 2.108 0.080 -1.783 0.00 0.00 +0.234 C BRANCH 9 10 ATOM 10 O LIG 1 3.108 0.464 -0.830 0.00 0.00 -0.450 OA BRANCH 10 13 ATOM 11 N LIG 1 5.128 0.198 0.028 0.00 0.00 -0.281 N ATOM 12 H LIG 1 4.779 0.912 0.651 0.00 0.00 +0.152 HD ATOM 13 C LIG 1 4.255 -0.253 -0.914 0.00 0.00 +0.400 C ATOM 14 O LIG 1 4.466 -1.163 -1.700 0.00 0.00 -0.226 OA BRANCH 11 15 ATOM 15 C LIG 1 6.416 -0.412 0.258 0.00 0.00 +0.107 C BRANCH 15 16 ATOM 16 C LIG 1 6.298 -1.655 1.138 0.00 0.00 +0.019 C BRANCH 16 18 ATOM 17 C LIG 1 8.437 -2.785 0.329 0.00 0.00 +0.004 C ATOM 18 C LIG 1 7.651 -2.258 1.520 0.00 0.00 -0.002 C ENDBRANCH 16 18 ENDBRANCH 15 16 ENDBRANCH 11 15 ENDBRANCH 10 13 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 2 19 ATOM 19 O LIG 1 -2.327 -0.177 -1.562 0.00 0.00 -0.436 OA BRANCH 19 20 ATOM 20 C LIG 1 -1.998 -1.437 -1.115 0.00 0.00 +0.239 A ATOM 21 C LIG 1 -2.745 -2.142 -0.172 0.00 0.00 +0.103 A ATOM 22 CL LIG 1 -4.184 -1.548 0.562 0.00 0.00 -0.078 Cl ATOM 23 C LIG 1 -2.330 -3.433 0.165 0.00 0.00 +0.039 A ATOM 24 C LIG 1 -1.214 -4.000 -0.464 0.00 0.00 +0.074 A ATOM 25 C LIG 1 -0.556 -3.233 -1.412 0.00 0.00 +0.127 A ATOM 26 N LIG 1 -0.930 -1.981 -1.759 0.00 0.00 -0.219 NA BRANCH 24 27 ATOM 27 C LIG 1 -0.715 -5.371 -0.127 0.00 0.00 +0.419 C ATOM 28 F LIG 1 -1.682 -6.178 0.391 0.00 0.00 -0.166 F ATOM 29 F LIG 1 0.284 -5.343 0.795 0.00 0.00 -0.166 F ATOM 30 F LIG 1 -0.216 -6.033 -1.205 0.00 0.00 -0.166 F ENDBRANCH 24 27 ENDBRANCH 19 20 ENDBRANCH 2 19 BRANCH 4 31 ATOM 31 O LIG 1 -4.640 3.455 0.574 0.00 0.00 -0.490 OA BRANCH 31 32 ATOM 32 C LIG 1 -5.819 3.155 -0.183 0.00 0.00 +0.257 C BRANCH 32 33 ATOM 33 C LIG 1 -6.905 4.166 0.183 0.00 0.00 +0.200 C BRANCH 33 34 ATOM 34 O LIG 1 -7.454 3.839 1.464 0.00 0.00 -0.380 OA ATOM 35 C LIG 1 -8.403 4.807 1.890 0.00 0.00 +0.194 C ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 4 31 TORSDOF 15