REMARK Name = BDB011466 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.539 -0.483 -1.130 0.00 0.00 +0.175 C ATOM 2 C LIG 1 0.763 -1.756 -1.998 0.00 0.00 +0.042 C ATOM 3 C LIG 1 1.909 -2.689 -1.571 0.00 0.00 +0.025 C ATOM 4 C LIG 1 0.948 -1.377 -3.483 0.00 0.00 +0.025 C ATOM 5 S LIG 1 -0.819 -2.759 -1.999 0.00 0.00 -0.115 S ATOM 6 C LIG 1 -0.783 -3.484 -0.363 0.00 0.00 +0.030 A ATOM 7 C LIG 1 -0.796 -2.735 0.830 0.00 0.00 +0.050 A ATOM 8 C LIG 1 -0.824 -3.422 2.058 0.00 0.00 +0.024 A ATOM 9 C LIG 1 -0.851 -4.817 2.102 0.00 0.00 +0.002 A ATOM 10 C LIG 1 -0.857 -5.550 0.920 0.00 0.00 +0.001 A ATOM 11 N LIG 1 -0.796 -1.300 0.788 0.00 0.00 -0.264 N ATOM 12 C LIG 1 -0.827 -4.886 -0.305 0.00 0.00 +0.016 A ATOM 13 C LIG 1 0.426 -0.734 0.389 0.00 0.00 +0.242 C ATOM 14 O LIG 1 1.274 -0.361 1.202 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 16 ATOM 15 C LIG 1 2.749 0.755 -1.482 0.00 0.00 +0.230 C ATOM 16 N LIG 1 1.378 0.709 -1.361 0.00 0.00 -0.301 N ATOM 17 H LIG 1 1.019 1.569 -0.946 0.00 0.00 +0.150 HD ATOM 18 O LIG 1 3.473 -0.223 -1.605 0.00 0.00 -0.274 OA BRANCH 15 19 ATOM 19 C LIG 1 3.285 2.207 -1.520 0.00 0.00 +0.137 C ATOM 20 C LIG 1 4.794 2.263 -1.755 0.00 0.00 +0.034 C BRANCH 19 22 ATOM 21 C LIG 1 3.470 2.482 0.910 0.00 0.00 +0.101 C ATOM 22 N LIG 1 2.828 2.952 -0.319 0.00 0.00 -0.309 NA ATOM 23 H LIG 1 3.065 3.937 -0.444 0.00 0.00 +0.122 HD ENDBRANCH 19 22 ENDBRANCH 15 19 ENDBRANCH 1 16 BRANCH 11 24 ATOM 24 C LIG 1 -1.476 -0.590 1.883 0.00 0.00 +0.153 C BRANCH 24 25 ATOM 25 C LIG 1 -2.289 0.581 1.337 0.00 0.00 +0.020 A ATOM 26 C LIG 1 -1.788 1.919 1.296 0.00 0.00 -0.010 A ATOM 27 C LIG 1 -2.595 2.935 0.712 0.00 0.00 -0.016 A ATOM 28 C LIG 1 -2.140 4.261 0.639 0.00 0.00 +0.023 A ATOM 29 C LIG 1 -0.898 4.612 1.155 0.00 0.00 +0.018 A ATOM 30 C LIG 1 -0.098 3.650 1.751 0.00 0.00 +0.016 A ATOM 31 BR LIG 1 -0.300 6.401 1.051 0.00 0.00 -0.050 Br ATOM 32 C LIG 1 -3.864 2.627 0.212 0.00 0.00 +0.012 A ATOM 33 C LIG 1 -4.360 1.331 0.283 0.00 0.00 +0.046 A ATOM 34 C LIG 1 -0.534 2.323 1.813 0.00 0.00 +0.010 A ATOM 35 C LIG 1 -3.572 0.313 0.814 0.00 0.00 +0.125 A BRANCH 35 36 ATOM 36 O LIG 1 -4.099 -0.946 0.951 0.00 0.00 -0.495 OA ATOM 37 C LIG 1 -4.408 -1.561 -0.301 0.00 0.00 +0.277 C ENDBRANCH 35 36 ENDBRANCH 24 25 ENDBRANCH 11 24 TORSDOF 6