REMARK Name = BDB004521 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.213 0.307 -0.670 0.00 0.00 +0.150 C ATOM 2 C LIG 1 -1.387 -0.475 -0.052 0.00 0.00 +0.069 C ATOM 3 C LIG 1 -2.620 0.344 -0.492 0.00 0.00 +0.101 C ATOM 4 C LIG 1 -3.903 0.013 0.254 0.00 0.00 -0.009 A ATOM 5 C LIG 1 -4.908 -0.305 -0.662 0.00 0.00 +0.039 A ATOM 6 C LIG 1 -6.190 -0.653 -0.290 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -6.462 -0.705 1.075 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -5.463 -0.431 2.021 0.00 0.00 +0.020 A ATOM 9 CL LIG 1 -8.040 -1.138 1.610 0.00 0.00 -0.083 Cl ATOM 10 N LIG 1 -4.406 -0.283 -1.948 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -4.910 -0.542 -2.784 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -4.170 -0.080 1.612 0.00 0.00 +0.008 A ATOM 13 C LIG 1 -3.047 0.001 -1.961 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -2.357 -0.029 -2.967 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -2.085 1.822 -0.397 0.00 0.00 +0.038 C ATOM 16 C LIG 1 -2.810 2.860 -1.308 0.00 0.00 +0.023 C ATOM 17 C LIG 1 -3.779 3.752 -0.538 0.00 0.00 +0.002 C ATOM 18 C LIG 1 -3.045 4.604 0.499 0.00 0.00 +0.000 C ATOM 19 C LIG 1 -1.828 3.897 1.099 0.00 0.00 +0.002 C ATOM 20 C LIG 1 -2.007 2.380 1.062 0.00 0.00 +0.023 C ATOM 21 N LIG 1 -0.693 1.694 -0.912 0.00 0.00 -0.298 NA ATOM 22 H LIG 1 -0.059 2.346 -0.435 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 23 ATOM 23 C LIG 1 -1.418 -1.976 -0.305 0.00 0.00 -0.004 A ATOM 24 C LIG 1 -1.770 -2.841 0.745 0.00 0.00 +0.145 A ATOM 25 F LIG 1 -2.045 -2.324 1.953 0.00 0.00 -0.204 F ATOM 26 C LIG 1 -1.821 -4.224 0.565 0.00 0.00 +0.076 A ATOM 27 CL LIG 1 -2.250 -5.263 1.868 0.00 0.00 -0.081 Cl ATOM 28 C LIG 1 -1.519 -4.775 -0.677 0.00 0.00 +0.023 A ATOM 29 C LIG 1 -1.166 -3.937 -1.733 0.00 0.00 +0.002 A ATOM 30 C LIG 1 -1.115 -2.551 -1.549 0.00 0.00 +0.007 A ENDBRANCH 2 23 BRANCH 1 33 ATOM 31 N LIG 1 1.655 -0.882 0.396 0.00 0.00 -0.314 N ATOM 32 H LIG 1 1.351 -1.667 -0.166 0.00 0.00 +0.149 HD ATOM 33 C LIG 1 1.007 0.329 0.274 0.00 0.00 +0.231 C ATOM 34 O LIG 1 1.366 1.348 0.862 0.00 0.00 -0.274 OA BRANCH 31 35 ATOM 35 C LIG 1 2.823 -1.057 1.237 0.00 0.00 +0.107 C BRANCH 35 39 ATOM 36 C LIG 1 6.909 -0.039 0.029 0.00 0.00 +0.098 C ATOM 37 C LIG 1 6.639 -1.434 0.595 0.00 0.00 +0.015 C ATOM 38 C LIG 1 5.300 -1.485 1.327 0.00 0.00 +0.006 C ATOM 39 C LIG 1 4.136 -1.019 0.436 0.00 0.00 +0.006 C ATOM 40 C LIG 1 4.422 0.379 -0.138 0.00 0.00 +0.006 C ATOM 41 C LIG 1 5.764 0.437 -0.868 0.00 0.00 +0.015 C BRANCH 36 43 ATOM 42 O LIG 1 9.183 0.708 -0.289 0.00 0.00 -0.251 OA ATOM 43 C LIG 1 8.249 0.023 -0.679 0.00 0.00 +0.308 C BRANCH 43 44 ATOM 44 O LIG 1 8.346 -0.752 -1.781 0.00 0.00 -0.480 OA ATOM 45 H LIG 1 7.541 -1.257 -1.996 0.00 0.00 +0.295 HD ENDBRANCH 43 44 ENDBRANCH 36 43 ENDBRANCH 35 39 ENDBRANCH 31 35 ENDBRANCH 1 33 TORSDOF 6