REMARK Name = BDB028887 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.588 -1.827 -0.860 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -3.419 -0.951 -1.504 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -4.184 -0.310 -0.553 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -5.154 0.666 -1.003 0.00 0.00 +0.263 A ATOM 5 N LIG 1 -5.166 0.825 -2.394 0.00 0.00 -0.302 N ATOM 6 C LIG 1 -4.322 0.103 -3.226 0.00 0.00 +0.204 A ATOM 7 C LIG 1 -6.104 1.775 -2.952 0.00 0.00 +0.153 C ATOM 8 O LIG 1 -5.885 1.289 -0.240 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -3.807 -0.815 0.721 0.00 0.00 +0.014 A ATOM 10 N LIG 1 -3.441 -0.775 -2.846 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -2.816 -1.756 0.493 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -4.274 -0.479 2.054 0.00 0.00 -0.013 A ATOM 13 C LIG 1 -4.318 0.856 2.473 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -4.753 1.182 3.768 0.00 0.00 +0.080 A ATOM 15 C LIG 1 -5.148 0.171 4.647 0.00 0.00 +0.147 A ATOM 16 C LIG 1 -5.112 -1.161 4.222 0.00 0.00 +0.084 A ATOM 17 CL LIG 1 -5.593 -2.431 5.290 0.00 0.00 -0.080 Cl ATOM 18 C LIG 1 -4.676 -1.488 2.937 0.00 0.00 +0.032 A BRANCH 14 19 ATOM 19 C LIG 1 -4.801 2.608 4.165 0.00 0.00 +0.245 C ATOM 20 O LIG 1 -5.778 3.121 4.690 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 -3.673 3.338 3.897 0.00 0.00 -0.325 N ATOM 22 H LIG 1 -2.793 2.894 3.677 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 -3.652 4.275 4.277 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 -5.526 0.477 5.927 0.00 0.00 -0.505 OA ATOM 25 H LIG 1 -5.851 -0.338 6.351 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 9 12 BRANCH 1 26 ATOM 26 C LIG 1 -1.633 -2.704 -1.511 0.00 0.00 +0.219 C BRANCH 26 29 ATOM 27 N LIG 1 -0.427 -1.078 -2.853 0.00 0.00 -0.283 N ATOM 28 H LIG 1 -1.355 -0.954 -3.267 0.00 0.00 +0.155 HD ATOM 29 C LIG 1 -0.331 -1.992 -1.817 0.00 0.00 +0.237 C ATOM 30 O LIG 1 0.690 -2.271 -1.194 0.00 0.00 -0.274 OA BRANCH 27 36 ATOM 31 C LIG 1 2.853 0.660 -3.411 0.00 0.00 +0.123 A ATOM 32 N LIG 1 2.547 1.446 -4.466 0.00 0.00 -0.239 NA ATOM 33 C LIG 1 1.298 1.380 -4.978 0.00 0.00 +0.134 A ATOM 34 C LIG 1 0.299 0.564 -4.480 0.00 0.00 +0.080 A ATOM 35 CL LIG 1 -1.251 0.578 -5.234 0.00 0.00 -0.080 Cl ATOM 36 C LIG 1 0.594 -0.247 -3.382 0.00 0.00 +0.057 A ATOM 37 C LIG 1 1.886 -0.184 -2.851 0.00 0.00 +0.068 A BRANCH 31 38 ATOM 38 N LIG 1 4.134 0.749 -2.839 0.00 0.00 -0.317 N ATOM 39 C LIG 1 4.953 1.822 -3.403 0.00 0.00 +0.130 C BRANCH 38 40 ATOM 40 C LIG 1 4.835 -0.539 -2.656 0.00 0.00 +0.121 C BRANCH 40 41 ATOM 41 C LIG 1 5.639 -0.598 -1.331 0.00 0.00 +0.103 C BRANCH 41 48 ATOM 42 C LIG 1 3.337 1.843 2.182 0.00 0.00 +0.039 C ATOM 43 C LIG 1 4.310 0.751 1.755 0.00 0.00 +0.130 C ATOM 44 O LIG 1 4.212 -0.311 2.713 0.00 0.00 -0.371 OA ATOM 45 C LIG 1 4.825 -1.537 2.281 0.00 0.00 +0.130 C ATOM 46 C LIG 1 3.730 -2.596 2.180 0.00 0.00 +0.039 C ATOM 47 C LIG 1 5.639 -1.400 0.973 0.00 0.00 +0.115 C ATOM 48 N LIG 1 4.828 -0.872 -0.134 0.00 0.00 -0.296 NA ATOM 49 C LIG 1 4.013 0.278 0.312 0.00 0.00 +0.115 C ENDBRANCH 41 48 ENDBRANCH 40 41 ENDBRANCH 38 40 ENDBRANCH 31 38 ENDBRANCH 27 36 ENDBRANCH 26 29 ENDBRANCH 1 26 TORSDOF 10