REMARK Name = BDB001179 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.167 -0.402 -1.974 0.00 0.00 +0.106 A ATOM 2 C LIG 1 0.692 -0.484 -0.874 0.00 0.00 +0.041 A ATOM 3 C LIG 1 2.034 -0.114 -1.021 0.00 0.00 +0.039 A ATOM 4 C LIG 1 2.501 0.341 -2.264 0.00 0.00 +0.013 A ATOM 5 C LIG 1 1.636 0.405 -3.360 0.00 0.00 +0.003 A ATOM 6 C LIG 1 0.301 0.029 -3.219 0.00 0.00 +0.028 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 2.919 -0.180 0.176 0.00 0.00 +0.248 C ATOM 8 N LIG 1 4.231 -0.523 -0.083 0.00 0.00 -0.281 N ATOM 9 H LIG 1 4.460 -0.775 -1.045 0.00 0.00 +0.155 HD ATOM 10 O LIG 1 2.422 0.050 1.272 0.00 0.00 -0.270 OA BRANCH 8 11 ATOM 11 C LIG 1 5.308 -0.645 0.835 0.00 0.00 +0.048 A ATOM 12 C LIG 1 6.581 -1.055 0.367 0.00 0.00 +0.081 A ATOM 13 C LIG 1 7.657 -1.183 1.263 0.00 0.00 +0.036 A ATOM 14 C LIG 1 7.475 -0.903 2.613 0.00 0.00 +0.042 A ATOM 15 CL LIG 1 8.795 -1.059 3.705 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 6.233 -0.496 3.084 0.00 0.00 +0.022 A ATOM 17 C LIG 1 5.157 -0.367 2.199 0.00 0.00 +0.025 A BRANCH 12 18 ATOM 18 C LIG 1 6.793 -1.347 -1.077 0.00 0.00 +0.339 C ATOM 19 O LIG 1 5.956 -1.220 -1.955 0.00 0.00 -0.245 OA BRANCH 18 20 ATOM 20 O LIG 1 8.033 -1.784 -1.358 0.00 0.00 -0.477 OA ATOM 21 H LIG 1 8.032 -1.945 -2.325 0.00 0.00 +0.295 HD ENDBRANCH 18 20 ENDBRANCH 12 18 ENDBRANCH 8 11 ENDBRANCH 3 7 BRANCH 1 22 ATOM 22 S LIG 1 -1.869 -0.893 -1.812 0.00 0.00 +0.061 S ATOM 23 O LIG 1 -2.224 -1.559 -3.049 0.00 0.00 -0.153 OA ATOM 24 O LIG 1 -2.025 -1.561 -0.540 0.00 0.00 -0.153 OA BRANCH 22 29 ATOM 25 C LIG 1 -5.344 0.780 1.625 0.00 0.00 +0.124 A ATOM 26 C LIG 1 -4.501 0.819 0.497 0.00 0.00 -0.000 A ATOM 27 C LIG 1 -3.035 1.156 0.654 0.00 0.00 +0.056 C ATOM 28 C LIG 1 -2.370 1.543 -0.664 0.00 0.00 +0.114 C ATOM 29 N LIG 1 -2.681 0.595 -1.763 0.00 0.00 -0.172 NA ATOM 30 C LIG 1 -4.140 0.513 -2.011 0.00 0.00 +0.145 C ATOM 31 C LIG 1 -5.008 0.480 -0.774 0.00 0.00 -0.025 A ATOM 32 C LIG 1 -6.363 0.144 -0.905 0.00 0.00 +0.005 A ATOM 33 C LIG 1 -7.197 0.124 0.209 0.00 0.00 +0.004 A ATOM 34 C LIG 1 -6.690 0.439 1.470 0.00 0.00 +0.046 A BRANCH 25 36 ATOM 35 C LIG 1 -5.521 0.894 4.000 0.00 0.00 +0.277 C ATOM 36 O LIG 1 -4.756 1.102 2.821 0.00 0.00 -0.495 OA ENDBRANCH 25 36 ENDBRANCH 22 29 ENDBRANCH 1 22 TORSDOF 7