REMARK Name = BDB007367 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.085 0.185 -0.041 0.00 0.00 +0.075 C ATOM 2 C LIG 1 -0.049 -0.255 1.012 0.00 0.00 +0.098 C ATOM 3 C LIG 1 -0.492 -0.055 2.451 0.00 0.00 -0.006 A ATOM 4 C LIG 1 0.477 0.676 3.142 0.00 0.00 +0.039 A ATOM 5 C LIG 1 0.361 1.018 4.475 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -0.798 0.615 5.137 0.00 0.00 +0.078 A ATOM 7 C LIG 1 -1.799 -0.091 4.452 0.00 0.00 +0.142 A ATOM 8 F LIG 1 -2.923 -0.460 5.085 0.00 0.00 -0.204 F ATOM 9 CL LIG 1 -0.997 1.014 6.801 0.00 0.00 -0.081 Cl ATOM 10 N LIG 1 1.497 1.040 2.284 0.00 0.00 -0.284 N ATOM 11 H LIG 1 2.288 1.623 2.522 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -1.661 -0.421 3.101 0.00 0.00 +0.046 A ATOM 13 C LIG 1 1.249 0.617 0.986 0.00 0.00 +0.230 C ATOM 14 O LIG 1 1.966 0.876 0.032 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 0.374 -1.688 0.563 0.00 0.00 +0.069 C ATOM 16 C LIG 1 -0.136 -1.799 -0.895 0.00 0.00 +0.150 C ATOM 17 N LIG 1 -0.598 -0.437 -1.281 0.00 0.00 -0.301 NA ATOM 18 H LIG 1 -1.337 -0.518 -1.978 0.00 0.00 +0.123 HD ENDROOT BRANCH 15 19 ATOM 19 C LIG 1 -0.050 -2.853 1.446 0.00 0.00 -0.004 A ATOM 20 C LIG 1 -1.371 -3.320 1.509 0.00 0.00 +0.145 A ATOM 21 F LIG 1 -2.320 -2.697 0.792 0.00 0.00 -0.204 F ATOM 22 C LIG 1 -1.726 -4.389 2.334 0.00 0.00 +0.076 A ATOM 23 CL LIG 1 -3.357 -4.932 2.407 0.00 0.00 -0.081 Cl ATOM 24 C LIG 1 -0.760 -5.015 3.117 0.00 0.00 +0.023 A ATOM 25 C LIG 1 0.559 -4.564 3.075 0.00 0.00 +0.002 A ATOM 26 C LIG 1 0.910 -3.492 2.249 0.00 0.00 +0.007 A ENDBRANCH 15 19 BRANCH 16 27 ATOM 27 C LIG 1 0.996 -2.247 -1.834 0.00 0.00 +0.231 C ATOM 28 N LIG 1 1.822 -1.224 -2.239 0.00 0.00 -0.313 N ATOM 29 H LIG 1 1.446 -0.284 -2.108 0.00 0.00 +0.149 HD ATOM 30 O LIG 1 1.177 -3.424 -2.132 0.00 0.00 -0.274 OA BRANCH 28 31 ATOM 31 C LIG 1 2.853 -1.420 -3.236 0.00 0.00 +0.121 C BRANCH 31 32 ATOM 32 C LIG 1 3.728 -0.173 -3.395 0.00 0.00 +0.124 C BRANCH 32 33 ATOM 33 N LIG 1 2.889 0.970 -3.815 0.00 0.00 -0.193 NA ATOM 34 H LIG 1 2.365 0.852 -4.684 0.00 0.00 +0.148 HD BRANCH 33 35 ATOM 35 S LIG 1 3.566 2.503 -3.730 0.00 0.00 +0.027 S ATOM 36 O LIG 1 4.996 2.376 -3.894 0.00 0.00 -0.158 OA ATOM 37 O LIG 1 2.772 3.324 -4.619 0.00 0.00 -0.158 OA ATOM 38 C LIG 1 3.202 2.981 -2.056 0.00 0.00 +0.214 C ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 16 27 BRANCH 1 39 ATOM 39 C LIG 1 -1.250 1.712 -0.190 0.00 0.00 +0.026 C BRANCH 39 41 ATOM 40 C LIG 1 -2.483 3.751 -0.964 0.00 0.00 +0.010 C ATOM 41 C LIG 1 -2.607 2.229 -0.747 0.00 0.00 -0.036 C ATOM 42 C LIG 1 -3.734 1.981 0.273 0.00 0.00 +0.010 C ATOM 43 C LIG 1 -2.989 1.582 -2.084 0.00 0.00 +0.010 C ENDBRANCH 39 41 ENDBRANCH 1 39 TORSDOF 8