REMARK Name = BDB026741 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.411 -0.982 0.390 0.00 0.00 -0.278 N ATOM 2 C LIG 1 -0.249 0.299 1.099 0.00 0.00 +0.140 C ATOM 3 C LIG 1 1.228 0.797 1.035 0.00 0.00 +0.174 C ATOM 4 O LIG 1 1.654 0.895 -0.328 0.00 0.00 -0.357 OA ATOM 5 C LIG 1 1.587 -0.356 -1.009 0.00 0.00 +0.209 C ATOM 6 C LIG 1 0.538 -1.403 -0.538 0.00 0.00 +0.246 C ATOM 7 O LIG 1 0.518 -2.547 -0.993 0.00 0.00 -0.273 OA ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 -1.306 1.294 0.623 0.00 0.00 -0.024 A ATOM 9 C LIG 1 -1.349 1.767 -0.699 0.00 0.00 +0.007 A ATOM 10 C LIG 1 -2.349 2.656 -1.111 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -3.309 3.094 -0.203 0.00 0.00 +0.041 A ATOM 12 CL LIG 1 -4.536 4.194 -0.706 0.00 0.00 -0.084 Cl ATOM 13 C LIG 1 -3.281 2.645 1.115 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -2.288 1.748 1.526 0.00 0.00 +0.007 A ENDBRANCH 2 8 BRANCH 3 15 ATOM 15 C LIG 1 1.453 2.104 1.776 0.00 0.00 -0.017 A ATOM 16 C LIG 1 1.495 3.337 1.106 0.00 0.00 +0.007 A ATOM 17 C LIG 1 1.664 4.527 1.815 0.00 0.00 +0.020 A ATOM 18 C LIG 1 1.796 4.497 3.199 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 2.002 5.959 4.070 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 1.762 3.284 3.882 0.00 0.00 +0.020 A ATOM 21 C LIG 1 1.591 2.093 3.173 0.00 0.00 +0.007 A ENDBRANCH 3 15 BRANCH 1 22 ATOM 22 C LIG 1 -1.396 -1.965 0.907 0.00 0.00 +0.164 C BRANCH 22 23 ATOM 23 C LIG 1 -2.374 -2.474 -0.190 0.00 0.00 +0.252 C ATOM 24 N LIG 1 -2.607 -1.561 -1.233 0.00 0.00 -0.189 N ATOM 25 H LIG 1 -2.136 -0.661 -1.224 0.00 0.00 +0.176 HD ATOM 26 O LIG 1 -3.033 -3.498 -0.069 0.00 0.00 -0.272 OA BRANCH 24 27 ATOM 27 S LIG 1 -3.433 -1.849 -2.626 0.00 0.00 +0.042 S ATOM 28 O LIG 1 -3.606 -0.537 -3.217 0.00 0.00 -0.155 OA ATOM 29 O LIG 1 -2.770 -2.903 -3.357 0.00 0.00 -0.155 OA ATOM 30 C LIG 1 -5.038 -2.404 -2.085 0.00 0.00 +0.218 C ENDBRANCH 24 27 ENDBRANCH 22 23 BRANCH 22 31 ATOM 31 C LIG 1 -0.716 -3.107 1.690 0.00 0.00 +0.032 C BRANCH 31 33 ATOM 32 C LIG 1 -2.742 -3.844 3.074 0.00 0.00 +0.004 C ATOM 33 C LIG 1 -1.312 -3.331 3.088 0.00 0.00 -0.001 C ENDBRANCH 31 33 ENDBRANCH 22 31 ENDBRANCH 1 22 BRANCH 5 34 ATOM 34 C LIG 1 2.988 -1.000 -1.043 0.00 0.00 +0.076 C BRANCH 34 35 ATOM 35 C LIG 1 3.892 -0.339 -2.064 0.00 0.00 -0.044 A ATOM 36 C LIG 1 4.609 0.822 -1.737 0.00 0.00 +0.006 A ATOM 37 C LIG 1 5.425 1.434 -2.687 0.00 0.00 +0.038 A ATOM 38 C LIG 1 5.520 0.890 -3.962 0.00 0.00 +0.123 A ATOM 39 F LIG 1 6.311 1.478 -4.872 0.00 0.00 -0.205 F ATOM 40 C LIG 1 4.811 -0.254 -4.308 0.00 0.00 +0.038 A ATOM 41 C LIG 1 3.996 -0.869 -3.360 0.00 0.00 +0.006 A ENDBRANCH 34 35 ENDBRANCH 5 34 TORSDOF 9