REMARK Name = BDB009916 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.303 0.141 0.438 0.00 0.00 -0.289 N ATOM 2 C LIG 1 -0.468 -1.061 -0.430 0.00 0.00 +0.114 C ATOM 3 C LIG 1 0.807 -1.521 -1.195 0.00 0.00 +0.045 C ATOM 4 C LIG 1 1.641 -0.321 -1.648 0.00 0.00 +0.026 C ATOM 5 C LIG 1 1.973 0.634 -0.485 0.00 0.00 +0.050 C ATOM 6 C LIG 1 2.774 -0.073 0.624 0.00 0.00 +0.021 C ATOM 7 C LIG 1 0.642 1.119 0.099 0.00 0.00 +0.223 C ATOM 8 O LIG 1 0.437 2.316 0.300 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -1.042 -2.259 0.332 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -2.204 -2.894 -0.134 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -2.734 -3.997 0.541 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -2.101 -4.478 1.683 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -2.751 -5.838 2.513 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -0.943 -3.868 2.156 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -0.414 -2.764 1.483 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 0.490 -2.430 -2.382 0.00 0.00 -0.041 A ATOM 17 C LIG 1 0.947 -3.759 -2.379 0.00 0.00 +0.024 A ATOM 18 C LIG 1 0.655 -4.611 -3.445 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 1.223 -6.235 -3.420 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -0.093 -4.157 -4.527 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -0.555 -2.842 -4.543 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -0.266 -1.985 -3.479 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 -1.543 0.622 1.128 0.00 0.00 +0.092 C BRANCH 23 25 ATOM 24 C LIG 1 -0.601 0.209 3.478 0.00 0.00 +0.006 C ATOM 25 C LIG 1 -1.266 1.202 2.537 0.00 0.00 +0.020 C ENDBRANCH 23 25 BRANCH 23 26 ATOM 26 C LIG 1 -2.338 1.651 0.273 0.00 0.00 +0.131 C BRANCH 26 27 ATOM 27 N LIG 1 -3.799 1.599 0.559 0.00 0.00 -0.179 NA ATOM 28 S LIG 1 -4.652 0.242 -0.057 0.00 0.00 +0.032 S ATOM 29 O LIG 1 -4.846 -0.692 1.025 0.00 0.00 -0.158 OA ATOM 30 O LIG 1 -4.053 -0.136 -1.319 0.00 0.00 -0.158 OA ATOM 31 C LIG 1 -6.165 1.135 -0.387 0.00 0.00 +0.186 C ATOM 32 C LIG 1 -6.001 2.472 0.320 0.00 0.00 +0.041 C ATOM 33 C LIG 1 -4.525 2.838 0.196 0.00 0.00 +0.111 C ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 1 23 BRANCH 5 34 ATOM 34 C LIG 1 2.776 1.827 -1.096 0.00 0.00 +0.071 C BRANCH 34 35 ATOM 35 C LIG 1 3.566 2.695 -0.143 0.00 0.00 +0.046 A ATOM 36 N LIG 1 4.806 2.254 0.185 0.00 0.00 -0.218 NA ATOM 37 C LIG 1 5.534 3.014 1.031 0.00 0.00 +0.215 A ATOM 38 C LIG 1 5.089 4.210 1.568 0.00 0.00 +0.067 A ATOM 39 C LIG 1 3.821 4.654 1.217 0.00 0.00 +0.007 A ATOM 40 C LIG 1 3.048 3.890 0.348 0.00 0.00 +0.023 A BRANCH 37 41 ATOM 41 O LIG 1 6.800 2.609 1.408 0.00 0.00 -0.480 OA ATOM 42 C LIG 1 7.178 1.364 0.832 0.00 0.00 +0.279 C ENDBRANCH 37 41 ENDBRANCH 34 35 ENDBRANCH 5 34 TORSDOF 9