REMARK Name = BDB056362 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.715 -2.484 0.321 0.00 0.00 +0.180 C ATOM 2 C LIG 1 -1.462 -1.693 -0.777 0.00 0.00 +0.108 C ATOM 3 C LIG 1 -1.207 -2.404 -2.129 0.00 0.00 +0.031 C ATOM 4 N LIG 1 -1.137 -0.245 -0.879 0.00 0.00 -0.263 N ATOM 5 C LIG 1 -1.804 0.506 -1.867 0.00 0.00 +0.241 C ATOM 6 O LIG 1 -2.796 0.089 -2.466 0.00 0.00 -0.273 OA ATOM 7 C LIG 1 -0.694 0.411 0.318 0.00 0.00 +0.058 A ATOM 8 C LIG 1 0.527 0.076 0.940 0.00 0.00 +0.058 A ATOM 9 C LIG 1 0.960 0.850 2.031 0.00 0.00 +0.025 A ATOM 10 C LIG 1 0.192 1.908 2.525 0.00 0.00 +0.002 A ATOM 11 C LIG 1 -1.031 2.203 1.940 0.00 0.00 +0.002 A ATOM 12 N LIG 1 1.331 -1.014 0.492 0.00 0.00 -0.264 N ATOM 13 C LIG 1 -1.472 1.456 0.853 0.00 0.00 +0.025 A ATOM 14 C LIG 1 0.795 -2.265 0.190 0.00 0.00 +0.242 C ATOM 15 O LIG 1 1.502 -3.195 -0.207 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 17 ATOM 16 C LIG 1 -2.193 -3.116 2.211 0.00 0.00 +0.230 C ATOM 17 N LIG 1 -1.229 -2.279 1.681 0.00 0.00 -0.301 N ATOM 18 H LIG 1 -1.110 -1.395 2.146 0.00 0.00 +0.150 HD ATOM 19 O LIG 1 -2.670 -4.067 1.599 0.00 0.00 -0.274 OA BRANCH 16 20 ATOM 20 C LIG 1 -2.635 -2.701 3.627 0.00 0.00 +0.137 C ATOM 21 C LIG 1 -3.398 -3.828 4.331 0.00 0.00 +0.034 C BRANCH 20 23 ATOM 22 C LIG 1 -4.500 -1.412 2.670 0.00 0.00 +0.101 C ATOM 23 N LIG 1 -3.363 -1.412 3.598 0.00 0.00 -0.309 NA ATOM 24 H LIG 1 -3.708 -1.222 4.538 0.00 0.00 +0.122 HD ENDBRANCH 20 23 ENDBRANCH 16 20 ENDBRANCH 1 17 BRANCH 5 25 ATOM 25 C LIG 1 -1.121 1.779 -2.300 0.00 0.00 +0.261 C BRANCH 25 26 ATOM 26 S LIG 1 -2.277 3.097 -2.583 0.00 0.00 -0.025 S ATOM 27 O LIG 1 -3.110 3.264 -1.404 0.00 0.00 -0.174 OA ATOM 28 O LIG 1 -1.498 4.227 -3.078 0.00 0.00 -0.174 OA ATOM 29 C LIG 1 -3.317 2.568 -3.930 0.00 0.00 +0.194 C ENDBRANCH 25 26 ENDBRANCH 5 25 BRANCH 12 30 ATOM 30 C LIG 1 2.800 -0.897 0.517 0.00 0.00 +0.153 C BRANCH 30 31 ATOM 31 C LIG 1 3.369 0.336 -0.186 0.00 0.00 +0.020 A ATOM 32 C LIG 1 3.130 0.580 -1.583 0.00 0.00 -0.009 A ATOM 33 C LIG 1 3.643 1.759 -2.190 0.00 0.00 -0.003 A ATOM 34 C LIG 1 3.366 2.007 -3.562 0.00 0.00 +0.026 A ATOM 35 C LIG 1 2.618 1.115 -4.326 0.00 0.00 +0.016 A ATOM 36 C LIG 1 2.154 -0.056 -3.752 0.00 0.00 +0.002 A ATOM 37 BR LIG 1 4.000 3.560 -4.482 0.00 0.00 -0.050 Br ATOM 38 C LIG 1 4.427 2.627 -1.392 0.00 0.00 +0.013 A ATOM 39 C LIG 1 4.700 2.360 -0.049 0.00 0.00 +0.046 A ATOM 40 C LIG 1 2.417 -0.318 -2.410 0.00 0.00 +0.009 A ATOM 41 C LIG 1 4.179 1.223 0.559 0.00 0.00 +0.125 A BRANCH 41 42 ATOM 42 O LIG 1 4.404 0.891 1.870 0.00 0.00 -0.495 OA ATOM 43 C LIG 1 5.372 1.643 2.596 0.00 0.00 +0.277 C ENDBRANCH 41 42 ENDBRANCH 30 31 ENDBRANCH 12 30 TORSDOF 8