REMARK Name = BDB053867 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.992 -1.147 -0.384 0.00 0.00 -0.294 N ATOM 2 C LIG 1 1.953 -0.274 0.130 0.00 0.00 +0.223 C ATOM 3 O LIG 1 2.357 -0.358 1.296 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 4 ATOM 4 C LIG 1 2.440 0.869 -0.760 0.00 0.00 +0.125 C ATOM 5 C LIG 1 3.888 1.309 -0.397 0.00 0.00 +0.104 C ATOM 6 C LIG 1 4.245 2.577 -1.206 0.00 0.00 +0.055 C ATOM 7 C LIG 1 3.189 3.669 -1.037 0.00 0.00 +0.084 C ATOM 8 N LIG 1 1.854 3.200 -1.417 0.00 0.00 -0.315 NA ATOM 9 H LIG 1 1.851 2.946 -2.405 0.00 0.00 +0.122 HD ATOM 10 C LIG 1 1.466 2.045 -0.599 0.00 0.00 +0.096 C BRANCH 5 11 ATOM 11 C LIG 1 4.928 0.215 -0.688 0.00 0.00 -0.012 A ATOM 12 C LIG 1 5.820 -0.233 0.308 0.00 0.00 +0.052 A ATOM 13 C LIG 1 6.762 -1.232 0.045 0.00 0.00 +0.120 A ATOM 14 C LIG 1 6.827 -1.792 -1.230 0.00 0.00 +0.045 A ATOM 15 C LIG 1 5.966 -1.361 -2.235 0.00 0.00 +0.004 A ATOM 16 C LIG 1 5.028 -0.364 -1.966 0.00 0.00 +0.007 A BRANCH 13 17 ATOM 17 O LIG 1 7.668 -1.740 0.937 0.00 0.00 -0.495 OA ATOM 18 C LIG 1 7.637 -1.209 2.256 0.00 0.00 +0.277 C ENDBRANCH 13 17 ENDBRANCH 5 11 BRANCH 5 19 ATOM 19 O LIG 1 3.966 1.704 0.984 0.00 0.00 -0.383 OA ATOM 20 H LIG 1 3.545 0.984 1.504 0.00 0.00 +0.211 HD ENDBRANCH 5 19 ENDBRANCH 2 4 BRANCH 1 21 ATOM 21 C LIG 1 0.472 -1.082 -1.732 0.00 0.00 +0.077 C ATOM 22 C LIG 1 1.318 -1.481 -2.917 0.00 0.00 +0.024 C ATOM 23 C LIG 1 0.141 -2.319 -2.534 0.00 0.00 +0.024 C ENDBRANCH 1 21 BRANCH 1 24 ATOM 24 C LIG 1 0.296 -2.026 0.562 0.00 0.00 +0.143 C BRANCH 24 29 ATOM 25 C LIG 1 -3.467 -1.385 0.743 0.00 0.00 -0.044 A ATOM 26 C LIG 1 -3.517 -0.339 1.678 0.00 0.00 +0.049 A ATOM 27 C LIG 1 -2.347 0.148 2.261 0.00 0.00 +0.121 A ATOM 28 C LIG 1 -1.120 -0.417 1.904 0.00 0.00 +0.050 A ATOM 29 C LIG 1 -1.044 -1.460 0.969 0.00 0.00 -0.026 A ATOM 30 C LIG 1 -2.228 -1.934 0.389 0.00 0.00 +0.009 A BRANCH 25 31 ATOM 31 C LIG 1 -4.733 -1.889 0.093 0.00 0.00 +0.037 C BRANCH 31 32 ATOM 32 C LIG 1 -5.082 -1.078 -1.158 0.00 0.00 +0.033 C BRANCH 32 33 ATOM 33 C LIG 1 -6.373 -1.562 -1.806 0.00 0.00 +0.160 C BRANCH 33 35 ATOM 34 C LIG 1 -7.380 -3.411 -2.865 0.00 0.00 +0.193 C ATOM 35 O LIG 1 -6.194 -2.899 -2.269 0.00 0.00 -0.383 OA ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 25 31 BRANCH 27 36 ATOM 36 O LIG 1 -2.254 1.166 3.169 0.00 0.00 -0.490 OA BRANCH 36 37 ATOM 37 C LIG 1 -3.451 1.809 3.605 0.00 0.00 +0.257 C BRANCH 37 38 ATOM 38 C LIG 1 -3.863 2.931 2.650 0.00 0.00 +0.200 C BRANCH 38 39 ATOM 39 O LIG 1 -5.098 3.536 3.037 0.00 0.00 -0.380 OA ATOM 40 C LIG 1 -4.940 4.511 4.059 0.00 0.00 +0.194 C ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 27 36 ENDBRANCH 24 29 ENDBRANCH 1 24 TORSDOF 15