REMARK Name = BDB028925 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.148 -1.200 -1.870 0.00 0.00 -0.322 N ATOM 2 C LIG 1 2.047 -1.839 -1.060 0.00 0.00 +0.149 A ATOM 3 C LIG 1 3.192 -1.073 -1.004 0.00 0.00 +0.091 A ATOM 4 C LIG 1 4.303 -1.565 -0.217 0.00 0.00 +0.263 A ATOM 5 N LIG 1 4.034 -2.791 0.403 0.00 0.00 -0.302 N ATOM 6 C LIG 1 2.816 -3.440 0.257 0.00 0.00 +0.204 A ATOM 7 C LIG 1 5.079 -3.373 1.218 0.00 0.00 +0.153 C ATOM 8 O LIG 1 5.370 -0.967 -0.110 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 2.980 0.083 -1.805 0.00 0.00 +0.014 A ATOM 10 N LIG 1 1.802 -3.018 -0.441 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 1.703 -0.031 -2.330 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 3.842 1.219 -2.081 0.00 0.00 -0.013 A ATOM 13 C LIG 1 4.056 1.642 -3.398 0.00 0.00 +0.025 A ATOM 14 C LIG 1 4.889 2.737 -3.670 0.00 0.00 +0.080 A ATOM 15 C LIG 1 5.485 3.441 -2.615 0.00 0.00 +0.147 A ATOM 16 C LIG 1 5.279 3.010 -1.299 0.00 0.00 +0.084 A ATOM 17 CL LIG 1 5.999 3.835 0.038 0.00 0.00 -0.080 Cl ATOM 18 C LIG 1 4.465 1.906 -1.034 0.00 0.00 +0.032 A BRANCH 14 19 ATOM 19 C LIG 1 5.097 3.094 -5.095 0.00 0.00 +0.245 C ATOM 20 O LIG 1 4.256 2.861 -5.952 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 6.296 3.673 -5.418 0.00 0.00 -0.325 N ATOM 22 H LIG 1 6.474 3.734 -6.415 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 7.110 3.480 -4.841 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 6.250 4.561 -2.828 0.00 0.00 -0.505 OA ATOM 25 H LIG 1 6.066 4.905 -3.723 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 9 12 BRANCH 1 26 ATOM 26 C LIG 1 -0.170 -1.702 -2.210 0.00 0.00 +0.219 C BRANCH 26 29 ATOM 27 N LIG 1 -1.091 -2.158 -0.006 0.00 0.00 -0.283 N ATOM 28 H LIG 1 -0.237 -2.716 0.084 0.00 0.00 +0.155 HD ATOM 29 C LIG 1 -1.190 -1.367 -1.140 0.00 0.00 +0.237 C ATOM 30 O LIG 1 -2.012 -0.470 -1.318 0.00 0.00 -0.274 OA BRANCH 27 36 ATOM 31 C LIG 1 -3.945 -1.415 2.312 0.00 0.00 +0.124 A ATOM 32 N LIG 1 -3.556 -2.086 3.416 0.00 0.00 -0.239 NA ATOM 33 C LIG 1 -2.390 -2.771 3.383 0.00 0.00 +0.134 A ATOM 34 C LIG 1 -1.554 -2.824 2.284 0.00 0.00 +0.080 A ATOM 35 CL LIG 1 -0.092 -3.730 2.382 0.00 0.00 -0.080 Cl ATOM 36 C LIG 1 -1.936 -2.132 1.135 0.00 0.00 +0.057 A ATOM 37 C LIG 1 -3.158 -1.451 1.156 0.00 0.00 +0.068 A BRANCH 31 39 ATOM 38 C LIG 1 -5.170 0.651 1.728 0.00 0.00 +0.126 C ATOM 39 N LIG 1 -5.156 -0.712 2.339 0.00 0.00 -0.305 N ATOM 40 C LIG 1 -5.882 -0.796 3.624 0.00 0.00 +0.135 C ATOM 41 C LIG 1 -7.288 -0.198 3.482 0.00 0.00 +0.179 C ATOM 42 O LIG 1 -7.240 1.153 3.003 0.00 0.00 -0.376 OA ATOM 43 C LIG 1 -6.621 1.193 1.707 0.00 0.00 +0.184 C BRANCH 38 44 ATOM 44 C LIG 1 -4.237 1.643 2.466 0.00 0.00 +0.184 C BRANCH 44 46 ATOM 45 C LIG 1 -2.946 2.659 0.744 0.00 0.00 +0.194 C ATOM 46 O LIG 1 -3.995 2.825 1.692 0.00 0.00 -0.381 OA ENDBRANCH 44 46 ENDBRANCH 38 44 ENDBRANCH 31 39 ENDBRANCH 27 36 ENDBRANCH 26 29 ENDBRANCH 1 26 TORSDOF 9