REMARK Name = BDB052161 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.912 -0.380 1.164 0.00 0.00 +0.093 C ENDROOT BRANCH 1 3 ATOM 2 N LIG 1 -2.660 1.020 -0.099 0.00 0.00 -0.294 N ATOM 3 C LIG 1 -1.778 0.877 0.976 0.00 0.00 +0.221 C ATOM 4 O LIG 1 -1.622 1.769 1.821 0.00 0.00 -0.275 OA BRANCH 2 5 ATOM 5 C LIG 1 -3.485 2.223 -0.274 0.00 0.00 +0.077 C ATOM 6 C LIG 1 -4.117 2.977 0.863 0.00 0.00 +0.024 C ATOM 7 C LIG 1 -3.027 3.618 0.046 0.00 0.00 +0.024 C ENDBRANCH 2 5 BRANCH 2 8 ATOM 8 C LIG 1 -2.834 0.035 -1.184 0.00 0.00 +0.144 C BRANCH 8 11 ATOM 9 C LIG 1 -6.156 -1.510 0.019 0.00 0.00 -0.030 A ATOM 10 C LIG 1 -4.962 -0.769 -0.015 0.00 0.00 +0.011 A ATOM 11 C LIG 1 -4.132 -0.752 -1.151 0.00 0.00 -0.012 A ATOM 12 C LIG 1 -4.521 -1.528 -2.257 0.00 0.00 +0.046 A ATOM 13 CL LIG 1 -3.555 -1.617 -3.691 0.00 0.00 -0.083 Cl ATOM 14 C LIG 1 -5.705 -2.270 -2.234 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -6.522 -2.259 -1.103 0.00 0.00 +0.006 A BRANCH 9 16 ATOM 16 C LIG 1 -7.032 -1.484 1.254 0.00 0.00 +0.142 C BRANCH 16 19 ATOM 17 C LIG 1 -7.797 2.097 2.317 0.00 0.00 +0.109 C ATOM 18 C LIG 1 -7.166 0.728 2.285 0.00 0.00 +0.213 C ATOM 19 N LIG 1 -7.721 -0.206 1.421 0.00 0.00 -0.300 N ATOM 20 C LIG 1 -8.799 0.089 0.487 0.00 0.00 +0.132 C ATOM 21 O LIG 1 -6.201 0.477 3.006 0.00 0.00 -0.276 OA ENDBRANCH 16 19 ENDBRANCH 9 16 ENDBRANCH 8 11 ENDBRANCH 2 8 ENDBRANCH 1 3 BRANCH 1 22 ATOM 22 C LIG 1 0.183 -0.487 0.085 0.00 0.00 +0.049 C BRANCH 22 23 ATOM 23 C LIG 1 1.560 -0.791 0.635 0.00 0.00 -0.047 A ATOM 24 C LIG 1 2.237 -1.960 0.267 0.00 0.00 +0.004 A ATOM 25 C LIG 1 3.508 -2.237 0.779 0.00 0.00 +0.004 A ATOM 26 C LIG 1 4.131 -1.347 1.662 0.00 0.00 -0.047 A ATOM 27 C LIG 1 3.454 -0.178 2.028 0.00 0.00 +0.004 A ATOM 28 C LIG 1 2.188 0.104 1.510 0.00 0.00 +0.004 A BRANCH 26 29 ATOM 29 C LIG 1 5.500 -1.654 2.222 0.00 0.00 +0.038 C BRANCH 29 30 ATOM 30 C LIG 1 6.556 -0.590 1.918 0.00 0.00 +0.046 C BRANCH 30 31 ATOM 31 C LIG 1 6.861 -0.452 0.429 0.00 0.00 +0.229 C BRANCH 31 32 ATOM 32 O LIG 1 7.868 0.563 0.289 0.00 0.00 -0.489 OA BRANCH 32 33 ATOM 33 C LIG 1 8.165 0.776 -1.035 0.00 0.00 +0.157 A ATOM 34 C LIG 1 7.445 1.715 -1.785 0.00 0.00 +0.084 A ATOM 35 CL LIG 1 6.141 2.619 -1.099 0.00 0.00 -0.080 Cl ATOM 36 C LIG 1 7.779 1.955 -3.122 0.00 0.00 +0.027 A ATOM 37 C LIG 1 8.858 1.291 -3.716 0.00 0.00 -0.047 A ATOM 38 C LIG 1 9.197 1.529 -5.159 0.00 0.00 +0.044 C ATOM 39 C LIG 1 9.586 0.364 -2.959 0.00 0.00 +0.027 A ATOM 40 C LIG 1 9.250 0.119 -1.624 0.00 0.00 +0.084 A ATOM 41 CL LIG 1 10.211 -1.011 -0.737 0.00 0.00 -0.080 Cl ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 26 29 ENDBRANCH 22 23 ENDBRANCH 1 22 BRANCH 1 42 ATOM 42 C LIG 1 -1.733 -1.656 1.400 0.00 0.00 +0.090 C BRANCH 42 43 ATOM 43 N LIG 1 -0.958 -2.741 2.006 0.00 0.00 -0.329 NA ATOM 44 H LIG 1 -0.147 -2.962 1.425 0.00 0.00 +0.118 HD ATOM 45 H LIG 1 -0.556 -2.417 2.891 0.00 0.00 +0.118 HD ENDBRANCH 42 43 ENDBRANCH 1 42 TORSDOF 15