REMARK Name = BDB014023 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.081 0.381 0.151 0.00 0.00 +0.160 C ATOM 2 C LIG 1 -1.941 -0.518 0.680 0.00 0.00 +0.240 C ATOM 3 O LIG 1 -1.911 -0.815 1.882 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 -1.000 -0.996 -0.236 0.00 0.00 -0.265 N ATOM 5 C LIG 1 -1.000 -0.605 -1.614 0.00 0.00 +0.040 A ATOM 6 C LIG 1 -1.163 0.748 -1.979 0.00 0.00 -0.026 A ATOM 7 C LIG 1 -1.178 1.108 -3.337 0.00 0.00 +0.005 A ATOM 8 C LIG 1 -1.020 0.143 -4.328 0.00 0.00 +0.000 A ATOM 9 C LIG 1 -0.844 -1.189 -3.974 0.00 0.00 +0.002 A ATOM 10 C LIG 1 -1.268 1.827 -0.935 0.00 0.00 +0.039 C ATOM 11 C LIG 1 -0.833 -1.558 -2.627 0.00 0.00 +0.024 A ATOM 12 C LIG 1 -2.600 1.789 -0.200 0.00 0.00 +0.036 C ENDROOT BRANCH 1 14 ATOM 13 C LIG 1 -5.416 0.788 0.919 0.00 0.00 +0.230 C ATOM 14 N LIG 1 -4.115 0.437 1.186 0.00 0.00 -0.303 N ATOM 15 H LIG 1 -3.854 0.084 2.103 0.00 0.00 +0.149 HD ATOM 16 O LIG 1 -5.798 1.123 -0.201 0.00 0.00 -0.274 OA BRANCH 13 17 ATOM 17 C LIG 1 -6.357 0.709 2.141 0.00 0.00 +0.137 C ATOM 18 C LIG 1 -6.758 -0.747 2.365 0.00 0.00 +0.034 C BRANCH 17 20 ATOM 19 C LIG 1 -7.313 2.941 2.064 0.00 0.00 +0.101 C ATOM 20 N LIG 1 -7.578 1.514 1.922 0.00 0.00 -0.309 NA ATOM 21 H LIG 1 -7.883 1.341 0.959 0.00 0.00 +0.122 HD ENDBRANCH 17 20 ENDBRANCH 13 17 ENDBRANCH 1 14 BRANCH 4 22 ATOM 22 C LIG 1 -0.077 -2.056 0.217 0.00 0.00 +0.153 C BRANCH 22 23 ATOM 23 C LIG 1 1.397 -1.804 -0.108 0.00 0.00 +0.020 A ATOM 24 C LIG 1 2.109 -0.700 0.471 0.00 0.00 -0.009 A ATOM 25 C LIG 1 3.449 -0.436 0.073 0.00 0.00 -0.005 A ATOM 26 C LIG 1 4.132 0.680 0.638 0.00 0.00 +0.046 A ATOM 27 C LIG 1 3.516 1.509 1.587 0.00 0.00 +0.014 A ATOM 28 C LIG 1 2.224 1.236 1.999 0.00 0.00 +0.001 A ATOM 29 C LIG 1 4.048 -1.319 -0.849 0.00 0.00 +0.013 A ATOM 30 C LIG 1 3.374 -2.426 -1.363 0.00 0.00 +0.046 A ATOM 31 C LIG 1 1.542 0.149 1.453 0.00 0.00 +0.009 A ATOM 32 C LIG 1 2.058 -2.682 -0.996 0.00 0.00 +0.125 A BRANCH 26 33 ATOM 33 C LIG 1 5.531 1.019 0.257 0.00 0.00 +0.263 C ATOM 34 N LIG 1 6.372 1.269 1.349 0.00 0.00 -0.186 N ATOM 35 H LIG 1 6.085 1.059 2.301 0.00 0.00 +0.176 HD ATOM 36 O LIG 1 5.908 1.049 -0.902 0.00 0.00 -0.269 OA BRANCH 34 37 ATOM 37 S LIG 1 7.919 1.852 1.247 0.00 0.00 +0.043 S ATOM 38 O LIG 1 8.410 1.826 2.610 0.00 0.00 -0.155 OA ATOM 39 O LIG 1 7.909 3.081 0.489 0.00 0.00 -0.155 OA ATOM 40 C LIG 1 8.783 0.585 0.339 0.00 0.00 +0.218 C ENDBRANCH 34 37 ENDBRANCH 26 33 BRANCH 32 41 ATOM 41 O LIG 1 1.343 -3.765 -1.438 0.00 0.00 -0.495 OA ATOM 42 C LIG 1 1.958 -4.628 -2.387 0.00 0.00 +0.277 C ENDBRANCH 32 41 ENDBRANCH 22 23 ENDBRANCH 4 22 TORSDOF 8