REMARK Name = BDB036051 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.917 0.698 -0.699 0.00 0.00 +0.068 C ATOM 2 C LIG 1 -1.933 -0.590 0.172 0.00 0.00 +0.037 C ATOM 3 C LIG 1 -2.019 -1.836 -0.670 0.00 0.00 -0.017 A ATOM 4 C LIG 1 -3.295 -2.391 -0.550 0.00 0.00 +0.032 A ATOM 5 C LIG 1 -3.673 -3.491 -1.300 0.00 0.00 +0.043 A ATOM 6 C LIG 1 -2.728 -4.064 -2.150 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -1.440 -3.525 -2.265 0.00 0.00 +0.020 A ATOM 8 CL LIG 1 -3.155 -5.445 -3.087 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -4.162 -1.666 0.309 0.00 0.00 -0.343 N ATOM 10 H LIG 1 -4.838 -1.163 -0.266 0.00 0.00 +0.146 HD ATOM 11 C LIG 1 -1.080 -2.394 -1.527 0.00 0.00 +0.007 A ATOM 12 C LIG 1 -3.233 -0.757 1.016 0.00 0.00 +0.115 C ATOM 13 C LIG 1 -0.610 -0.423 0.987 0.00 0.00 +0.061 C ATOM 14 C LIG 1 -0.340 1.106 1.007 0.00 0.00 +0.150 C ATOM 15 N LIG 1 -1.464 1.726 0.256 0.00 0.00 -0.301 NA ATOM 16 H LIG 1 -2.219 1.976 0.891 0.00 0.00 +0.123 HD ENDROOT BRANCH 14 17 ATOM 17 C LIG 1 1.026 1.423 0.304 0.00 0.00 +0.238 C ATOM 18 N LIG 1 2.193 1.078 1.003 0.00 0.00 -0.264 N ATOM 19 C LIG 1 3.450 0.811 0.350 0.00 0.00 +0.078 A ATOM 20 C LIG 1 4.617 0.632 1.125 0.00 0.00 +0.143 A ATOM 21 C LIG 1 5.842 0.291 0.539 0.00 0.00 +0.060 A ATOM 22 C LIG 1 5.939 0.148 -0.845 0.00 0.00 +0.040 A ATOM 23 C LIG 1 4.794 0.317 -1.627 0.00 0.00 +0.015 A ATOM 24 O LIG 1 4.658 0.749 2.495 0.00 0.00 -0.489 OA ATOM 25 C LIG 1 3.562 1.508 3.000 0.00 0.00 +0.248 C ATOM 26 C LIG 1 3.566 0.642 -1.036 0.00 0.00 +0.028 A ATOM 27 C LIG 1 2.244 0.972 2.465 0.00 0.00 +0.155 C ATOM 28 O LIG 1 1.047 1.912 -0.828 0.00 0.00 -0.274 OA BRANCH 22 29 ATOM 29 C LIG 1 7.214 -0.207 -1.520 0.00 0.00 +0.242 C ATOM 30 O LIG 1 7.234 -0.692 -2.644 0.00 0.00 -0.270 OA ATOM 31 N LIG 1 8.379 0.062 -0.856 0.00 0.00 -0.325 N ATOM 32 H LIG 1 8.420 0.698 -0.073 0.00 0.00 +0.145 HD ATOM 33 H LIG 1 9.229 -0.074 -1.389 0.00 0.00 +0.145 HD ENDBRANCH 22 29 ENDBRANCH 14 17 BRANCH 13 34 ATOM 34 C LIG 1 -0.534 -1.120 2.335 0.00 0.00 -0.005 A ATOM 35 C LIG 1 0.033 -2.404 2.411 0.00 0.00 +0.145 A ATOM 36 F LIG 1 0.515 -2.970 1.293 0.00 0.00 -0.204 F ATOM 37 C LIG 1 0.124 -3.087 3.623 0.00 0.00 +0.076 A ATOM 38 CL LIG 1 0.838 -4.652 3.699 0.00 0.00 -0.081 Cl ATOM 39 C LIG 1 -0.357 -2.499 4.790 0.00 0.00 +0.023 A ATOM 40 C LIG 1 -0.930 -1.228 4.738 0.00 0.00 +0.002 A ATOM 41 C LIG 1 -1.020 -0.544 3.522 0.00 0.00 +0.007 A ENDBRANCH 13 34 BRANCH 1 42 ATOM 42 C LIG 1 -3.239 1.089 -1.395 0.00 0.00 +0.025 C BRANCH 42 44 ATOM 43 C LIG 1 -2.739 3.567 -1.882 0.00 0.00 +0.010 C ATOM 44 C LIG 1 -3.183 2.218 -2.468 0.00 0.00 -0.036 C ATOM 45 C LIG 1 -2.244 1.838 -3.626 0.00 0.00 +0.010 C ATOM 46 C LIG 1 -4.607 2.390 -3.039 0.00 0.00 +0.010 C ENDBRANCH 42 44 ENDBRANCH 1 42 TORSDOF 5