REMARK Name = BDB011953 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.140 0.803 0.512 0.00 0.00 +0.177 C ATOM 2 C LIG 1 -1.188 0.597 1.201 0.00 0.00 +0.242 C ATOM 3 O LIG 1 -1.830 1.610 1.528 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 -1.660 -0.694 1.445 0.00 0.00 -0.264 N ATOM 5 C LIG 1 -0.985 -1.977 1.205 0.00 0.00 +0.058 A ATOM 6 C LIG 1 0.392 -2.205 0.897 0.00 0.00 +0.058 A ATOM 7 C LIG 1 0.840 -3.550 0.757 0.00 0.00 +0.025 A ATOM 8 C LIG 1 -0.000 -4.653 0.841 0.00 0.00 +0.002 A ATOM 9 C LIG 1 -1.335 -4.447 1.087 0.00 0.00 +0.002 A ATOM 10 N LIG 1 1.435 -1.208 0.796 0.00 0.00 -0.267 N ATOM 11 C LIG 1 2.512 -1.383 -0.107 0.00 0.00 +0.220 C ATOM 12 O LIG 1 2.510 -2.224 -1.008 0.00 0.00 -0.275 OA ATOM 13 C LIG 1 -1.804 -3.143 1.268 0.00 0.00 +0.025 A ATOM 14 C LIG 1 1.169 0.097 1.369 0.00 0.00 +0.145 C ENDROOT BRANCH 1 16 ATOM 15 C LIG 1 1.246 2.799 -0.477 0.00 0.00 +0.230 C ATOM 16 N LIG 1 0.375 2.249 0.431 0.00 0.00 -0.301 N ATOM 17 H LIG 1 -0.348 2.832 0.849 0.00 0.00 +0.150 HD ATOM 18 O LIG 1 1.964 2.112 -1.202 0.00 0.00 -0.274 OA BRANCH 15 19 ATOM 19 C LIG 1 1.238 4.343 -0.525 0.00 0.00 +0.137 C ATOM 20 C LIG 1 0.470 4.766 -1.777 0.00 0.00 +0.034 C BRANCH 19 22 ATOM 21 C LIG 1 2.780 6.247 -0.525 0.00 0.00 +0.101 C ATOM 22 N LIG 1 2.639 4.801 -0.487 0.00 0.00 -0.309 NA ATOM 23 H LIG 1 3.141 4.375 -1.269 0.00 0.00 +0.122 HD ENDBRANCH 19 22 ENDBRANCH 15 19 ENDBRANCH 1 16 BRANCH 4 24 ATOM 24 C LIG 1 -3.035 -0.706 1.984 0.00 0.00 +0.153 C BRANCH 24 25 ATOM 25 C LIG 1 -4.211 -0.868 1.010 0.00 0.00 +0.020 A ATOM 26 C LIG 1 -5.521 -1.114 1.562 0.00 0.00 -0.009 A ATOM 27 C LIG 1 -6.638 -1.297 0.697 0.00 0.00 -0.003 A ATOM 28 C LIG 1 -7.918 -1.559 1.260 0.00 0.00 +0.026 A ATOM 29 C LIG 1 -8.109 -1.629 2.640 0.00 0.00 +0.016 A ATOM 30 C LIG 1 -7.034 -1.434 3.489 0.00 0.00 +0.002 A ATOM 31 BR LIG 1 -9.480 -1.837 0.196 0.00 0.00 -0.050 Br ATOM 32 C LIG 1 -6.426 -1.196 -0.691 0.00 0.00 +0.013 A ATOM 33 C LIG 1 -5.170 -0.924 -1.224 0.00 0.00 +0.046 A ATOM 34 C LIG 1 -5.769 -1.181 2.958 0.00 0.00 +0.009 A ATOM 35 C LIG 1 -4.065 -0.776 -0.391 0.00 0.00 +0.125 A BRANCH 35 36 ATOM 36 O LIG 1 -2.847 -0.460 -0.932 0.00 0.00 -0.495 OA ATOM 37 C LIG 1 -2.462 -1.279 -2.037 0.00 0.00 +0.277 C ENDBRANCH 35 36 ENDBRANCH 24 25 ENDBRANCH 4 24 BRANCH 11 38 ATOM 38 C LIG 1 3.736 -0.492 0.113 0.00 0.00 +0.100 C BRANCH 38 39 ATOM 39 C LIG 1 4.943 -0.856 -0.771 0.00 0.00 +0.002 C ATOM 40 C LIG 1 4.693 -0.532 -2.258 0.00 0.00 +0.032 C ATOM 41 C LIG 1 5.960 -0.093 -2.987 0.00 0.00 +0.160 C ATOM 42 O LIG 1 7.085 -0.814 -2.496 0.00 0.00 -0.380 OA ATOM 43 C LIG 1 7.414 -0.471 -1.150 0.00 0.00 +0.160 C ATOM 44 C LIG 1 6.200 -0.124 -0.287 0.00 0.00 +0.032 C ENDBRANCH 38 39 ENDBRANCH 11 38 TORSDOF 8