REMARK Name = BDB064346 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.009 -0.645 -1.646 0.00 0.00 -0.287 NA ATOM 2 C LIG 1 -2.057 -0.808 -0.612 0.00 0.00 +0.071 C ATOM 3 C LIG 1 -1.947 0.465 0.264 0.00 0.00 +0.037 C ATOM 4 C LIG 1 -2.612 0.388 1.612 0.00 0.00 -0.017 A ATOM 5 C LIG 1 -3.293 1.583 1.855 0.00 0.00 +0.032 A ATOM 6 C LIG 1 -3.906 1.822 3.071 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -3.874 0.813 4.033 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -3.220 -0.403 3.785 0.00 0.00 +0.020 A ATOM 9 CL LIG 1 -4.641 1.065 5.555 0.00 0.00 -0.083 Cl ATOM 10 N LIG 1 -3.193 2.528 0.799 0.00 0.00 -0.343 N ATOM 11 H LIG 1 -2.522 3.244 1.086 0.00 0.00 +0.146 HD ATOM 12 C LIG 1 -2.574 -0.620 2.566 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -2.667 1.710 -0.319 0.00 0.00 +0.115 C ATOM 14 C LIG 1 -0.405 0.598 0.376 0.00 0.00 +0.059 C ATOM 15 C LIG 1 0.104 0.124 -1.008 0.00 0.00 +0.152 C ENDROOT BRANCH 14 16 ATOM 16 C LIG 1 0.151 1.916 0.902 0.00 0.00 -0.040 A ATOM 17 C LIG 1 0.449 3.016 0.083 0.00 0.00 +0.024 A ATOM 18 C LIG 1 0.972 4.191 0.631 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 1.341 5.518 -0.402 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 1.198 4.299 1.998 0.00 0.00 +0.020 A ATOM 21 C LIG 1 0.898 3.222 2.828 0.00 0.00 +0.002 A ATOM 22 C LIG 1 0.381 2.044 2.284 0.00 0.00 +0.004 A ENDBRANCH 14 16 BRANCH 15 23 ATOM 23 C LIG 1 1.357 -0.770 -0.826 0.00 0.00 +0.235 C ATOM 24 N LIG 1 2.482 -0.017 -0.530 0.00 0.00 -0.281 N ATOM 25 H LIG 1 2.382 0.991 -0.443 0.00 0.00 +0.155 HD ATOM 26 O LIG 1 1.325 -1.994 -0.906 0.00 0.00 -0.274 OA BRANCH 24 27 ATOM 27 C LIG 1 3.797 -0.456 -0.272 0.00 0.00 +0.076 A ATOM 28 C LIG 1 4.738 0.543 0.065 0.00 0.00 +0.142 A ATOM 29 C LIG 1 6.062 0.190 0.335 0.00 0.00 +0.062 A ATOM 30 C LIG 1 6.456 -1.154 0.275 0.00 0.00 +0.062 A ATOM 31 C LIG 1 5.522 -2.141 -0.058 0.00 0.00 +0.017 A ATOM 32 C LIG 1 4.197 -1.792 -0.331 0.00 0.00 +0.028 A BRANCH 28 33 ATOM 33 O LIG 1 4.242 1.827 0.093 0.00 0.00 -0.493 OA ATOM 34 C LIG 1 5.133 2.859 0.498 0.00 0.00 +0.277 C ENDBRANCH 28 33 BRANCH 30 35 ATOM 35 C LIG 1 7.872 -1.481 0.571 0.00 0.00 +0.337 C ATOM 36 O LIG 1 8.736 -0.678 0.871 0.00 0.00 -0.245 OA BRANCH 35 37 ATOM 37 O LIG 1 8.138 -2.795 0.479 0.00 0.00 -0.477 OA ATOM 38 H LIG 1 9.091 -2.863 0.695 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 30 35 ENDBRANCH 24 27 ENDBRANCH 15 23 BRANCH 1 40 ATOM 39 C LIG 1 -0.314 -0.297 -3.998 0.00 0.00 +0.020 C ATOM 40 C LIG 1 -1.401 -0.094 -2.944 0.00 0.00 +0.082 C ENDBRANCH 1 40 BRANCH 2 41 ATOM 41 C LIG 1 -3.490 -1.207 -1.045 0.00 0.00 +0.026 C BRANCH 41 42 ATOM 42 C LIG 1 -3.746 -2.717 -1.343 0.00 0.00 -0.036 C ATOM 43 C LIG 1 -5.182 -2.855 -1.892 0.00 0.00 +0.010 C ATOM 44 C LIG 1 -2.776 -3.308 -2.375 0.00 0.00 +0.010 C ATOM 45 C LIG 1 -3.653 -3.545 -0.046 0.00 0.00 +0.010 C ENDBRANCH 41 42 ENDBRANCH 2 41 TORSDOF 9