REMARK Name = BDB009696 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.578 0.103 -0.953 0.00 0.00 -0.289 N ATOM 2 C LIG 1 -0.138 -1.313 -0.757 0.00 0.00 +0.114 C ATOM 3 C LIG 1 1.397 -1.538 -0.648 0.00 0.00 +0.045 C ATOM 4 C LIG 1 2.130 -0.550 -1.551 0.00 0.00 +0.026 C ATOM 5 C LIG 1 1.813 0.898 -1.153 0.00 0.00 +0.053 C ATOM 6 C LIG 1 2.559 1.838 -2.127 0.00 0.00 +0.021 C ATOM 7 C LIG 1 0.305 1.131 -1.308 0.00 0.00 +0.223 C ATOM 8 O LIG 1 -0.101 2.250 -1.635 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.825 -1.989 0.430 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -0.695 -1.490 1.738 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -1.310 -2.136 2.813 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -2.053 -3.292 2.594 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -2.803 -4.091 3.920 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -2.185 -3.809 1.308 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -1.572 -3.163 0.231 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 1.795 -2.981 -0.958 0.00 0.00 -0.041 A ATOM 17 C LIG 1 2.267 -3.805 0.077 0.00 0.00 +0.024 A ATOM 18 C LIG 1 2.612 -5.134 -0.176 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 3.183 -6.126 1.108 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 2.493 -5.663 -1.457 0.00 0.00 +0.020 A ATOM 21 C LIG 1 2.026 -4.858 -2.493 0.00 0.00 +0.002 A ATOM 22 C LIG 1 1.679 -3.527 -2.247 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 -2.039 0.383 -1.208 0.00 0.00 +0.092 C BRANCH 23 25 ATOM 24 C LIG 1 -3.948 -0.046 -2.886 0.00 0.00 +0.006 C ATOM 25 C LIG 1 -2.623 -0.529 -2.314 0.00 0.00 +0.020 C ENDBRANCH 23 25 BRANCH 23 26 ATOM 26 C LIG 1 -2.873 0.409 0.100 0.00 0.00 +0.131 C BRANCH 26 27 ATOM 27 N LIG 1 -4.035 1.362 -0.005 0.00 0.00 -0.182 NA ATOM 28 C LIG 1 -3.608 2.749 0.329 0.00 0.00 +0.131 C BRANCH 27 29 ATOM 29 S LIG 1 -5.432 0.794 0.821 0.00 0.00 +0.034 S ATOM 30 O LIG 1 -5.298 1.169 2.214 0.00 0.00 -0.158 OA ATOM 31 O LIG 1 -5.607 -0.597 0.448 0.00 0.00 -0.158 OA BRANCH 29 32 ATOM 32 C LIG 1 -6.950 1.583 0.217 0.00 0.00 +0.148 C ATOM 33 C LIG 1 -6.823 2.465 -0.993 0.00 0.00 +0.029 C ATOM 34 C LIG 1 -7.031 3.075 0.372 0.00 0.00 +0.029 C ENDBRANCH 29 32 ENDBRANCH 27 29 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 1 23 BRANCH 5 35 ATOM 35 C LIG 1 2.144 1.296 0.305 0.00 0.00 +0.111 C BRANCH 35 36 ATOM 36 C LIG 1 3.568 1.060 0.772 0.00 0.00 +0.214 C ATOM 37 N LIG 1 3.774 1.473 2.072 0.00 0.00 -0.313 N ATOM 38 H LIG 1 3.144 2.174 2.447 0.00 0.00 +0.149 HD ATOM 39 O LIG 1 4.446 0.545 0.092 0.00 0.00 -0.276 OA BRANCH 37 40 ATOM 40 C LIG 1 5.111 1.473 2.643 0.00 0.00 +0.137 C BRANCH 40 41 ATOM 41 C LIG 1 5.929 2.675 2.159 0.00 0.00 +0.157 C BRANCH 41 42 ATOM 42 O LIG 1 5.280 3.886 2.587 0.00 0.00 -0.388 OA ATOM 43 H LIG 1 5.966 4.583 2.523 0.00 0.00 +0.210 HD ENDBRANCH 41 42 BRANCH 41 44 ATOM 44 C LIG 1 7.348 2.651 2.731 0.00 0.00 +0.188 C BRANCH 44 45 ATOM 45 O LIG 1 8.055 3.804 2.262 0.00 0.00 -0.392 OA ATOM 46 H LIG 1 8.313 3.629 1.338 0.00 0.00 +0.210 HD ENDBRANCH 44 45 ENDBRANCH 41 44 ENDBRANCH 40 41 ENDBRANCH 37 40 ENDBRANCH 35 36 ENDBRANCH 5 35 TORSDOF 15