REMARK Name = BDB009868 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.187 -0.678 0.381 0.00 0.00 -0.289 N ATOM 2 C LIG 1 -0.651 -0.316 -0.809 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.171 -0.130 -0.513 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -2.659 -1.201 0.462 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -1.857 -1.183 1.768 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -2.347 -2.388 2.612 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -0.369 -1.384 1.456 0.00 0.00 +0.223 C ATOM 8 O LIG 1 0.308 -2.055 2.238 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.155 0.910 -1.575 0.00 0.00 -0.026 A ATOM 10 C LIG 1 0.238 0.787 -2.917 0.00 0.00 +0.007 A ATOM 11 C LIG 1 0.665 1.904 -3.642 0.00 0.00 +0.020 A ATOM 12 C LIG 1 0.690 3.156 -3.035 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 1.199 4.534 -3.929 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 0.291 3.301 -1.710 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -0.134 2.186 -0.986 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -3.021 -0.123 -1.784 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -3.169 -1.266 -2.587 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -3.917 -1.210 -3.765 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -4.058 -2.622 -4.746 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -4.532 -0.025 -4.161 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -4.394 1.116 -3.373 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -3.645 1.068 -2.194 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 1.677 -0.842 0.218 0.00 0.00 +0.088 C BRANCH 23 25 ATOM 24 C LIG 1 1.537 -3.238 -0.696 0.00 0.00 +0.006 C ATOM 25 C LIG 1 2.069 -1.827 -0.908 0.00 0.00 +0.020 C ENDBRANCH 23 25 BRANCH 23 26 ATOM 26 C LIG 1 2.416 0.506 0.092 0.00 0.00 +0.112 C BRANCH 26 27 ATOM 27 S LIG 1 4.158 0.398 0.654 0.00 0.00 -0.039 S ATOM 28 O LIG 1 5.038 1.403 -0.336 0.00 0.00 -0.162 OA BRANCH 27 29 ATOM 29 C LIG 1 3.949 1.259 2.265 0.00 0.00 +0.060 C ATOM 30 C LIG 1 5.318 1.692 2.787 0.00 0.00 +0.020 C ATOM 31 C LIG 1 3.273 0.346 3.279 0.00 0.00 +0.020 C ENDBRANCH 27 29 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 1 23 BRANCH 5 32 ATOM 32 C LIG 1 -2.081 0.103 2.605 0.00 0.00 +0.136 C BRANCH 32 33 ATOM 33 C LIG 1 -0.826 0.806 3.065 0.00 0.00 +0.306 C ATOM 34 O LIG 1 -0.396 1.830 2.553 0.00 0.00 -0.251 OA BRANCH 33 35 ATOM 35 O LIG 1 -0.207 0.201 4.099 0.00 0.00 -0.481 OA ATOM 36 H LIG 1 -0.550 -0.687 4.328 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 5 32 TORSDOF 10