REMARK Name = BDB009715 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.690 -0.796 0.162 0.00 0.00 -0.289 N ATOM 2 C LIG 1 -1.155 0.478 0.774 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.439 1.118 0.171 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -2.587 0.802 -1.320 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -2.453 -0.700 -1.611 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -2.528 -0.870 -3.148 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -1.076 -1.163 -1.125 0.00 0.00 +0.223 C ATOM 8 O LIG 1 -0.376 -1.878 -1.840 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -1.337 0.352 2.290 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -0.795 1.325 3.148 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -0.978 1.234 4.530 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -1.703 0.173 5.065 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -1.925 0.063 6.768 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -2.250 -0.798 4.231 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -2.072 -0.707 2.849 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -2.507 2.626 0.417 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -3.477 3.142 1.294 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -3.544 4.512 1.549 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -4.736 5.122 2.629 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -2.651 5.389 0.939 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -1.683 4.892 0.069 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -1.609 3.521 -0.190 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 0.606 -1.338 0.686 0.00 0.00 +0.092 C BRANCH 23 25 ATOM 24 C LIG 1 0.534 -3.918 0.179 0.00 0.00 +0.006 C ATOM 25 C LIG 1 0.504 -2.794 1.203 0.00 0.00 +0.020 C ENDBRANCH 23 25 BRANCH 23 26 ATOM 26 C LIG 1 1.823 -1.071 -0.239 0.00 0.00 +0.128 C BRANCH 26 27 ATOM 27 N LIG 1 3.068 -1.077 0.542 0.00 0.00 -0.188 NA ATOM 28 H LIG 1 3.197 -0.409 1.298 0.00 0.00 +0.148 HD BRANCH 27 29 ATOM 29 S LIG 1 4.488 -1.627 -0.156 0.00 0.00 +0.059 S ATOM 30 O LIG 1 5.551 -1.315 0.773 0.00 0.00 -0.153 OA ATOM 31 O LIG 1 4.259 -2.983 -0.602 0.00 0.00 -0.153 OA BRANCH 29 32 ATOM 32 C LIG 1 4.652 -0.576 -1.592 0.00 0.00 +0.108 A ATOM 33 C LIG 1 5.075 0.765 -1.498 0.00 0.00 -0.024 A ATOM 34 C LIG 1 5.447 1.433 -0.205 0.00 0.00 +0.046 C ATOM 35 C LIG 1 5.192 1.508 -2.687 0.00 0.00 +0.005 A ATOM 36 C LIG 1 4.886 0.942 -3.926 0.00 0.00 +0.000 A ATOM 37 C LIG 1 4.466 -0.382 -4.004 0.00 0.00 +0.002 A ATOM 38 C LIG 1 4.354 -1.142 -2.842 0.00 0.00 +0.029 A ENDBRANCH 29 32 ENDBRANCH 27 29 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 1 23 BRANCH 5 39 ATOM 39 C LIG 1 -3.584 -1.533 -0.967 0.00 0.00 +0.136 C BRANCH 39 40 ATOM 40 C LIG 1 -3.244 -2.983 -0.750 0.00 0.00 +0.306 C ATOM 41 O LIG 1 -2.944 -3.483 0.321 0.00 0.00 -0.251 OA BRANCH 40 42 ATOM 42 O LIG 1 -3.315 -3.718 -1.870 0.00 0.00 -0.481 OA ATOM 43 H LIG 1 -3.011 -4.610 -1.601 0.00 0.00 +0.295 HD ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 5 39 TORSDOF 11