REMARK Name = BDB007366 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.729 1.511 -0.983 0.00 0.00 +0.075 C ATOM 2 C LIG 1 -1.877 0.053 -0.497 0.00 0.00 +0.098 C ATOM 3 C LIG 1 -2.877 -0.778 -1.279 0.00 0.00 -0.006 A ATOM 4 C LIG 1 -3.805 -1.343 -0.400 0.00 0.00 +0.039 A ATOM 5 C LIG 1 -4.830 -2.174 -0.808 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -4.931 -2.432 -2.174 0.00 0.00 +0.078 A ATOM 7 C LIG 1 -4.027 -1.849 -3.076 0.00 0.00 +0.142 A ATOM 8 F LIG 1 -4.139 -2.082 -4.393 0.00 0.00 -0.204 F ATOM 9 CL LIG 1 -6.188 -3.456 -2.742 0.00 0.00 -0.081 Cl ATOM 10 N LIG 1 -3.556 -0.918 0.894 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -4.096 -1.148 1.710 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -2.998 -1.008 -2.641 0.00 0.00 +0.046 A ATOM 13 C LIG 1 -2.478 -0.046 0.941 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -2.075 0.518 1.948 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -0.410 -0.471 -0.395 0.00 0.00 +0.069 C ATOM 16 C LIG 1 0.463 0.801 -0.528 0.00 0.00 +0.150 C ATOM 17 N LIG 1 -0.456 1.960 -0.408 0.00 0.00 -0.301 NA ATOM 18 H LIG 1 -0.561 2.172 0.595 0.00 0.00 +0.123 HD ENDROOT BRANCH 15 19 ATOM 19 C LIG 1 -0.020 -1.626 -1.311 0.00 0.00 -0.004 A ATOM 20 C LIG 1 -0.133 -2.933 -0.817 0.00 0.00 +0.145 A ATOM 21 F LIG 1 -0.574 -3.113 0.438 0.00 0.00 -0.204 F ATOM 22 C LIG 1 0.208 -4.037 -1.597 0.00 0.00 +0.076 A ATOM 23 CL LIG 1 0.084 -5.628 -0.955 0.00 0.00 -0.081 Cl ATOM 24 C LIG 1 0.656 -3.851 -2.895 0.00 0.00 +0.023 A ATOM 25 C LIG 1 0.753 -2.562 -3.418 0.00 0.00 +0.002 A ATOM 26 C LIG 1 0.417 -1.458 -2.630 0.00 0.00 +0.007 A ENDBRANCH 15 19 BRANCH 16 27 ATOM 27 C LIG 1 1.534 0.842 0.577 0.00 0.00 +0.231 C ATOM 28 N LIG 1 2.514 -0.121 0.438 0.00 0.00 -0.314 N ATOM 29 H LIG 1 2.560 -0.665 -0.412 0.00 0.00 +0.149 HD ATOM 30 O LIG 1 1.490 1.627 1.517 0.00 0.00 -0.274 OA BRANCH 28 31 ATOM 31 C LIG 1 3.590 -0.286 1.401 0.00 0.00 +0.105 C BRANCH 31 32 ATOM 32 C LIG 1 3.089 -0.910 2.703 0.00 0.00 +0.035 C BRANCH 32 33 ATOM 33 C LIG 1 4.197 -1.047 3.740 0.00 0.00 +0.107 C BRANCH 33 34 ATOM 34 N LIG 1 5.085 -2.157 3.392 0.00 0.00 -0.195 NA ATOM 35 H LIG 1 4.809 -3.123 3.596 0.00 0.00 +0.148 HD BRANCH 34 36 ATOM 36 S LIG 1 6.691 -1.915 3.000 0.00 0.00 +0.027 S ATOM 37 O LIG 1 7.214 -3.223 2.661 0.00 0.00 -0.158 OA ATOM 38 O LIG 1 6.758 -0.803 2.078 0.00 0.00 -0.158 OA ATOM 39 C LIG 1 7.402 -1.421 4.556 0.00 0.00 +0.214 C ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 16 27 BRANCH 1 40 ATOM 40 C LIG 1 -2.934 2.433 -0.684 0.00 0.00 +0.026 C BRANCH 40 42 ATOM 41 C LIG 1 -4.212 4.557 -1.116 0.00 0.00 +0.010 C ATOM 42 C LIG 1 -2.795 3.960 -0.990 0.00 0.00 -0.036 C ATOM 43 C LIG 1 -2.029 4.255 -2.286 0.00 0.00 +0.010 C ATOM 44 C LIG 1 -2.089 4.671 0.178 0.00 0.00 +0.010 C ENDBRANCH 40 42 ENDBRANCH 1 40 TORSDOF 9