REMARK Name = BDB052158 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.718 -2.876 1.226 0.00 0.00 +0.093 C ENDROOT BRANCH 1 3 ATOM 2 N LIG 1 -2.346 -0.501 0.506 0.00 0.00 -0.294 N ATOM 3 C LIG 1 -2.032 -1.809 0.170 0.00 0.00 +0.221 C ATOM 4 O LIG 1 -2.016 -2.169 -1.018 0.00 0.00 -0.275 OA BRANCH 2 5 ATOM 5 C LIG 1 -2.323 0.490 -0.559 0.00 0.00 +0.077 C ATOM 6 C LIG 1 -1.627 1.819 -0.395 0.00 0.00 +0.024 C ATOM 7 C LIG 1 -1.051 0.789 -1.315 0.00 0.00 +0.024 C ENDBRANCH 2 5 BRANCH 2 8 ATOM 8 C LIG 1 -2.905 -0.038 1.786 0.00 0.00 +0.144 C BRANCH 8 11 ATOM 9 C LIG 1 -6.639 0.045 0.963 0.00 0.00 -0.047 A ATOM 10 C LIG 1 -5.313 -0.378 1.134 0.00 0.00 +0.010 A ATOM 11 C LIG 1 -4.325 0.478 1.661 0.00 0.00 -0.012 A ATOM 12 C LIG 1 -4.709 1.770 2.052 0.00 0.00 +0.046 A ATOM 13 CL LIG 1 -3.598 2.897 2.747 0.00 0.00 -0.083 Cl ATOM 14 C LIG 1 -6.032 2.197 1.891 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -6.989 1.344 1.342 0.00 0.00 +0.005 A BRANCH 9 16 ATOM 16 C LIG 1 -7.660 -0.878 0.344 0.00 0.00 +0.037 C BRANCH 16 17 ATOM 17 C LIG 1 -7.836 -0.670 -1.162 0.00 0.00 +0.033 C BRANCH 17 18 ATOM 18 C LIG 1 -6.600 -1.046 -1.974 0.00 0.00 +0.160 C BRANCH 18 20 ATOM 19 C LIG 1 -5.815 -1.282 -4.181 0.00 0.00 +0.193 C ATOM 20 O LIG 1 -6.929 -0.952 -3.361 0.00 0.00 -0.383 OA ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 9 16 ENDBRANCH 8 11 ENDBRANCH 2 8 ENDBRANCH 1 3 BRANCH 1 21 ATOM 21 C LIG 1 -0.707 -2.444 2.305 0.00 0.00 +0.049 C BRANCH 21 22 ATOM 22 C LIG 1 0.569 -1.839 1.764 0.00 0.00 -0.047 A ATOM 23 C LIG 1 1.444 -2.597 0.975 0.00 0.00 +0.004 A ATOM 24 C LIG 1 2.618 -2.032 0.470 0.00 0.00 +0.004 A ATOM 25 C LIG 1 2.938 -0.697 0.744 0.00 0.00 -0.047 A ATOM 26 C LIG 1 2.071 0.059 1.542 0.00 0.00 +0.004 A ATOM 27 C LIG 1 0.899 -0.507 2.049 0.00 0.00 +0.004 A BRANCH 25 28 ATOM 28 C LIG 1 4.211 -0.087 0.210 0.00 0.00 +0.038 C BRANCH 28 29 ATOM 29 C LIG 1 5.322 -0.095 1.266 0.00 0.00 +0.046 C BRANCH 29 30 ATOM 30 C LIG 1 6.635 0.456 0.717 0.00 0.00 +0.229 C BRANCH 30 31 ATOM 31 O LIG 1 6.437 1.824 0.334 0.00 0.00 -0.489 OA BRANCH 31 32 ATOM 32 C LIG 1 7.588 2.350 -0.200 0.00 0.00 +0.157 A ATOM 33 C LIG 1 8.490 3.041 0.618 0.00 0.00 +0.084 A ATOM 34 CL LIG 1 8.212 3.231 2.314 0.00 0.00 -0.080 Cl ATOM 35 C LIG 1 9.646 3.609 0.071 0.00 0.00 +0.027 A ATOM 36 C LIG 1 9.912 3.500 -1.301 0.00 0.00 -0.047 A ATOM 37 C LIG 1 11.132 4.142 -1.894 0.00 0.00 +0.044 C ATOM 38 C LIG 1 8.985 2.845 -2.123 0.00 0.00 +0.027 A ATOM 39 C LIG 1 7.829 2.278 -1.577 0.00 0.00 +0.084 A ATOM 40 CL LIG 1 6.714 1.509 -2.653 0.00 0.00 -0.080 Cl ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 21 22 ENDBRANCH 1 21 BRANCH 1 41 ATOM 41 C LIG 1 -2.982 -3.504 1.830 0.00 0.00 +0.090 C BRANCH 41 42 ATOM 42 N LIG 1 -3.797 -4.230 0.853 0.00 0.00 -0.329 NA ATOM 43 H LIG 1 -3.295 -5.065 0.547 0.00 0.00 +0.118 HD ATOM 44 H LIG 1 -3.898 -3.676 -0.002 0.00 0.00 +0.118 HD ENDBRANCH 41 42 ENDBRANCH 1 41 TORSDOF 17