REMARK Name = BDB029031 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.621 2.316 -0.530 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -2.137 1.527 -1.521 0.00 0.00 +0.150 A ATOM 3 C LIG 1 -3.240 0.877 -1.024 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -3.961 -0.017 -1.902 0.00 0.00 +0.265 A ATOM 5 N LIG 1 -3.391 -0.129 -3.176 0.00 0.00 -0.286 N ATOM 6 C LIG 1 -2.248 0.595 -3.535 0.00 0.00 +0.208 A ATOM 7 CL LIG 1 -1.580 0.442 -5.120 0.00 0.00 -0.043 Cl ATOM 8 C LIG 1 -4.032 -1.015 -4.130 0.00 0.00 +0.155 C ATOM 9 O LIG 1 -4.977 -0.606 -1.546 0.00 0.00 -0.267 OA ATOM 10 C LIG 1 -3.408 1.280 0.327 0.00 0.00 +0.014 A ATOM 11 N LIG 1 -1.605 1.415 -2.754 0.00 0.00 -0.201 NA ATOM 12 C LIG 1 -2.394 2.186 0.600 0.00 0.00 +0.097 A ENDROOT BRANCH 10 13 ATOM 13 C LIG 1 -4.380 0.867 1.319 0.00 0.00 -0.013 A ATOM 14 C LIG 1 -4.518 -0.487 1.645 0.00 0.00 +0.025 A ATOM 15 C LIG 1 -5.445 -0.896 2.614 0.00 0.00 +0.080 A ATOM 16 C LIG 1 -6.271 0.055 3.231 0.00 0.00 +0.147 A ATOM 17 C LIG 1 -6.122 1.410 2.912 0.00 0.00 +0.084 A ATOM 18 CL LIG 1 -7.100 2.622 3.661 0.00 0.00 -0.080 Cl ATOM 19 C LIG 1 -5.179 1.816 1.965 0.00 0.00 +0.032 A BRANCH 15 20 ATOM 20 C LIG 1 -5.488 -2.343 2.948 0.00 0.00 +0.245 C ATOM 21 O LIG 1 -5.125 -3.206 2.162 0.00 0.00 -0.270 OA ATOM 22 N LIG 1 -5.916 -2.676 4.207 0.00 0.00 -0.325 N ATOM 23 H LIG 1 -5.803 -2.008 4.964 0.00 0.00 +0.145 HD ATOM 24 H LIG 1 -5.758 -3.648 4.455 0.00 0.00 +0.145 HD ENDBRANCH 15 20 BRANCH 16 25 ATOM 25 O LIG 1 -7.244 -0.303 4.131 0.00 0.00 -0.505 OA ATOM 26 H LIG 1 -7.468 -1.244 3.989 0.00 0.00 +0.292 HD ENDBRANCH 16 25 ENDBRANCH 10 13 BRANCH 1 27 ATOM 27 C LIG 1 -0.412 3.121 -0.637 0.00 0.00 +0.219 C BRANCH 27 30 ATOM 28 N LIG 1 0.834 1.050 -0.139 0.00 0.00 -0.283 N ATOM 29 H LIG 1 -0.055 0.727 0.233 0.00 0.00 +0.155 HD ATOM 30 C LIG 1 0.890 2.330 -0.660 0.00 0.00 +0.237 C ATOM 31 O LIG 1 1.918 2.879 -1.057 0.00 0.00 -0.274 OA BRANCH 28 37 ATOM 32 C LIG 1 4.130 -0.713 -0.449 0.00 0.00 +0.123 A ATOM 33 N LIG 1 3.843 -1.890 0.148 0.00 0.00 -0.239 NA ATOM 34 C LIG 1 2.594 -2.079 0.633 0.00 0.00 +0.134 A ATOM 35 C LIG 1 1.587 -1.135 0.557 0.00 0.00 +0.080 A ATOM 36 CL LIG 1 0.030 -1.490 1.212 0.00 0.00 -0.080 Cl ATOM 37 C LIG 1 1.870 0.086 -0.058 0.00 0.00 +0.057 A ATOM 38 C LIG 1 3.153 0.281 -0.575 0.00 0.00 +0.068 A BRANCH 32 41 ATOM 39 C LIG 1 7.260 -1.555 -2.225 0.00 0.00 +0.030 C ATOM 40 C LIG 1 6.269 -1.714 -1.065 0.00 0.00 +0.097 C ATOM 41 N LIG 1 5.411 -0.499 -0.986 0.00 0.00 -0.308 N ATOM 42 C LIG 1 6.116 0.673 -0.412 0.00 0.00 +0.135 C ATOM 43 C LIG 1 6.835 0.304 0.896 0.00 0.00 +0.179 C ATOM 44 O LIG 1 7.739 -0.796 0.706 0.00 0.00 -0.376 OA ATOM 45 C LIG 1 7.015 -1.959 0.267 0.00 0.00 +0.182 C ENDBRANCH 32 41 ENDBRANCH 28 37 ENDBRANCH 27 30 ENDBRANCH 1 27 TORSDOF 7