REMARK Name = BDB056353 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.960 -0.199 0.110 0.00 0.00 +0.177 C ATOM 2 C LIG 1 0.308 -0.709 0.751 0.00 0.00 +0.242 C ATOM 3 O LIG 1 0.336 -1.890 1.132 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 1.398 0.152 0.898 0.00 0.00 -0.264 N ATOM 5 C LIG 1 1.483 1.573 0.545 0.00 0.00 +0.058 A ATOM 6 C LIG 1 0.409 2.479 0.284 0.00 0.00 +0.058 A ATOM 7 C LIG 1 0.729 3.832 -0.020 0.00 0.00 +0.025 A ATOM 8 C LIG 1 2.031 4.310 -0.119 0.00 0.00 +0.002 A ATOM 9 C LIG 1 3.073 3.443 0.101 0.00 0.00 +0.002 A ATOM 10 N LIG 1 -1.007 2.204 0.398 0.00 0.00 -0.263 N ATOM 11 C LIG 1 -1.945 2.907 -0.396 0.00 0.00 +0.251 C ATOM 12 O LIG 1 -1.682 3.494 -1.445 0.00 0.00 -0.270 OA ATOM 13 C LIG 1 2.798 2.114 0.429 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -1.421 0.946 0.991 0.00 0.00 +0.145 C ENDROOT BRANCH 11 15 ATOM 15 C LIG 1 -3.347 2.996 0.084 0.00 0.00 +0.040 A ATOM 16 C LIG 1 -4.390 2.817 -0.827 0.00 0.00 +0.051 A ATOM 17 C LIG 1 -5.701 2.930 -0.384 0.00 0.00 +0.124 A ATOM 18 F LIG 1 -6.709 2.748 -1.247 0.00 0.00 -0.205 F ATOM 19 C LIG 1 -5.988 3.236 0.944 0.00 0.00 +0.038 A ATOM 20 C LIG 1 -4.947 3.439 1.850 0.00 0.00 +0.004 A ATOM 21 C LIG 1 -3.623 3.328 1.420 0.00 0.00 +0.013 A ENDBRANCH 11 15 BRANCH 1 23 ATOM 22 C LIG 1 -3.082 -1.231 -0.658 0.00 0.00 +0.230 C ATOM 23 N LIG 1 -1.923 -1.303 0.073 0.00 0.00 -0.301 N ATOM 24 H LIG 1 -1.597 -2.193 0.442 0.00 0.00 +0.150 HD ATOM 25 O LIG 1 -3.413 -0.214 -1.265 0.00 0.00 -0.274 OA BRANCH 22 26 ATOM 26 C LIG 1 -3.922 -2.527 -0.673 0.00 0.00 +0.137 C ATOM 27 C LIG 1 -3.654 -3.240 -1.998 0.00 0.00 +0.034 C BRANCH 26 29 ATOM 28 C LIG 1 -6.250 -3.276 -0.502 0.00 0.00 +0.101 C ATOM 29 N LIG 1 -5.330 -2.155 -0.445 0.00 0.00 -0.309 NA ATOM 30 H LIG 1 -5.592 -1.445 -1.136 0.00 0.00 +0.122 HD ENDBRANCH 26 29 ENDBRANCH 22 26 ENDBRANCH 1 23 BRANCH 4 31 ATOM 31 C LIG 1 2.596 -0.524 1.429 0.00 0.00 +0.153 C BRANCH 31 32 ATOM 32 C LIG 1 3.613 -1.115 0.444 0.00 0.00 +0.020 A ATOM 33 C LIG 1 4.868 -1.581 0.974 0.00 0.00 -0.010 A ATOM 34 C LIG 1 5.839 -2.123 0.089 0.00 0.00 -0.016 A ATOM 35 C LIG 1 7.079 -2.576 0.570 0.00 0.00 +0.023 A ATOM 36 C LIG 1 7.380 -2.509 1.926 0.00 0.00 +0.018 A ATOM 37 C LIG 1 6.453 -1.997 2.820 0.00 0.00 +0.016 A ATOM 38 BR LIG 1 9.053 -3.125 2.552 0.00 0.00 -0.050 Br ATOM 39 C LIG 1 5.561 -2.221 -1.276 0.00 0.00 +0.012 A ATOM 40 C LIG 1 4.340 -1.794 -1.785 0.00 0.00 +0.046 A ATOM 41 C LIG 1 5.216 -1.544 2.349 0.00 0.00 +0.010 A ATOM 42 C LIG 1 3.377 -1.230 -0.944 0.00 0.00 +0.125 A BRANCH 42 43 ATOM 43 O LIG 1 2.165 -0.854 -1.460 0.00 0.00 -0.495 OA ATOM 44 C LIG 1 2.246 -0.061 -2.644 0.00 0.00 +0.277 C ENDBRANCH 42 43 ENDBRANCH 31 32 ENDBRANCH 4 31 TORSDOF 7