REMARK Name = BDB009797 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.273 0.664 0.010 0.00 0.00 -0.289 N ATOM 2 C LIG 1 -0.785 -0.690 -0.309 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.325 -0.759 -0.566 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -2.791 0.458 -1.374 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -2.335 1.816 -0.792 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -3.536 2.494 -0.095 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -1.194 1.685 0.232 0.00 0.00 +0.223 C ATOM 8 O LIG 1 -1.043 2.524 1.121 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.028 -1.377 -1.445 0.00 0.00 -0.026 A ATOM 10 C LIG 1 0.297 -0.721 -2.641 0.00 0.00 +0.007 A ATOM 11 C LIG 1 0.987 -1.386 -3.659 0.00 0.00 +0.020 A ATOM 12 C LIG 1 1.344 -2.721 -3.497 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 2.189 -3.542 -4.750 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 1.016 -3.398 -2.326 0.00 0.00 +0.020 A ATOM 15 C LIG 1 0.331 -2.731 -1.308 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -3.219 -0.996 0.653 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -4.471 -1.610 0.451 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -5.336 -1.846 1.521 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -6.857 -2.599 1.238 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -4.977 -1.475 2.811 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -3.745 -0.864 3.030 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -2.874 -0.627 1.960 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 1.059 0.817 0.675 0.00 0.00 +0.095 C BRANCH 23 24 ATOM 24 C LIG 1 1.064 0.121 2.023 0.00 0.00 +0.011 C ATOM 25 C LIG 1 1.472 -1.320 2.228 0.00 0.00 +0.006 C ATOM 26 C LIG 1 2.320 -0.216 2.793 0.00 0.00 +0.006 C ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 2.240 0.527 -0.286 0.00 0.00 +0.128 C BRANCH 27 28 ATOM 28 N LIG 1 3.493 1.203 0.145 0.00 0.00 -0.193 NA ATOM 29 H LIG 1 3.380 2.203 0.338 0.00 0.00 +0.148 HD BRANCH 28 30 ATOM 30 S LIG 1 4.845 0.993 -0.838 0.00 0.00 +0.029 S ATOM 31 O LIG 1 4.424 0.441 -2.105 0.00 0.00 -0.158 OA ATOM 32 O LIG 1 5.558 2.250 -0.762 0.00 0.00 -0.158 OA BRANCH 30 34 ATOM 33 C LIG 1 5.185 -1.601 0.070 0.00 0.00 +0.029 C ATOM 34 C LIG 1 5.804 -0.220 0.060 0.00 0.00 +0.181 C ENDBRANCH 30 34 ENDBRANCH 28 30 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 1 23 BRANCH 5 35 ATOM 35 C LIG 1 -1.861 2.728 -1.954 0.00 0.00 +0.136 C BRANCH 35 36 ATOM 36 C LIG 1 -0.964 3.862 -1.534 0.00 0.00 +0.306 C ATOM 37 O LIG 1 0.255 3.821 -1.485 0.00 0.00 -0.251 OA BRANCH 36 38 ATOM 38 O LIG 1 -1.643 4.970 -1.196 0.00 0.00 -0.481 OA ATOM 39 H LIG 1 -0.952 5.589 -0.877 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 5 35 TORSDOF 11