REMARK Name = BDB011801 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.365 0.692 -0.136 0.00 0.00 +0.177 C ATOM 2 C LIG 1 -1.611 -0.413 0.604 0.00 0.00 +0.242 C ATOM 3 O LIG 1 -1.875 -0.652 1.789 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 -0.623 -1.100 -0.103 0.00 0.00 -0.264 N ATOM 5 C LIG 1 -0.343 -0.817 -1.486 0.00 0.00 +0.058 A ATOM 6 C LIG 1 -0.210 0.505 -1.996 0.00 0.00 +0.058 A ATOM 7 N LIG 1 -0.234 1.660 -1.154 0.00 0.00 -0.267 N ATOM 8 C LIG 1 0.616 2.768 -1.258 0.00 0.00 +0.220 C ATOM 9 C LIG 1 1.915 2.700 -2.055 0.00 0.00 +0.096 C ATOM 10 C LIG 1 2.973 1.788 -1.444 0.00 0.00 +0.011 C ATOM 11 C LIG 1 4.049 2.542 -0.648 0.00 0.00 +0.019 C ATOM 12 C LIG 1 3.529 3.205 0.631 0.00 0.00 +0.104 C ATOM 13 N LIG 1 4.439 3.028 1.758 0.00 0.00 -0.311 N ATOM 14 H LIG 1 5.092 3.774 1.967 0.00 0.00 +0.149 HD ATOM 15 C LIG 1 4.703 1.863 2.443 0.00 0.00 +0.244 C ATOM 16 C LIG 1 3.876 0.681 2.139 0.00 0.00 +0.037 A ATOM 17 C LIG 1 4.459 -0.397 1.474 0.00 0.00 +0.021 A ATOM 18 C LIG 1 3.657 -1.433 0.974 0.00 0.00 -0.017 A ATOM 19 C LIG 1 2.250 -1.397 1.146 0.00 0.00 -0.010 A ATOM 20 C LIG 1 1.453 -2.400 0.513 0.00 0.00 +0.020 A ATOM 21 C LIG 1 2.079 -3.477 -0.155 0.00 0.00 +0.125 A ATOM 22 C LIG 1 3.469 -3.512 -0.266 0.00 0.00 +0.046 A ATOM 23 C LIG 1 1.720 -0.348 1.937 0.00 0.00 +0.010 A ATOM 24 C LIG 1 4.246 -2.490 0.276 0.00 0.00 +0.012 A ATOM 25 C LIG 1 2.519 0.683 2.427 0.00 0.00 +0.013 A ATOM 26 O LIG 1 5.625 1.781 3.244 0.00 0.00 -0.270 OA ATOM 27 O LIG 1 0.375 3.817 -0.645 0.00 0.00 -0.275 OA ATOM 28 C LIG 1 -0.070 0.687 -3.383 0.00 0.00 +0.025 A ATOM 29 C LIG 1 0.041 -0.396 -4.252 0.00 0.00 +0.002 A ATOM 30 C LIG 1 -0.008 -1.686 -3.749 0.00 0.00 +0.002 A ATOM 31 C LIG 1 -0.208 -1.892 -2.384 0.00 0.00 +0.025 A ATOM 32 C LIG 1 -0.069 -2.312 0.540 0.00 0.00 +0.153 C ATOM 33 C LIG 1 -1.397 1.856 -0.286 0.00 0.00 +0.145 C ENDROOT BRANCH 1 35 ATOM 34 C LIG 1 -4.757 0.482 0.433 0.00 0.00 +0.230 C ATOM 35 N LIG 1 -3.530 1.071 0.674 0.00 0.00 -0.301 N ATOM 36 H LIG 1 -3.329 1.276 1.647 0.00 0.00 +0.150 HD ATOM 37 O LIG 1 -4.982 -0.212 -0.558 0.00 0.00 -0.274 OA BRANCH 34 38 ATOM 38 C LIG 1 -5.812 0.735 1.536 0.00 0.00 +0.137 C ATOM 39 C LIG 1 -5.790 -0.465 2.482 0.00 0.00 +0.034 C BRANCH 38 41 ATOM 40 C LIG 1 -8.214 1.152 1.807 0.00 0.00 +0.101 C ATOM 41 N LIG 1 -7.109 0.979 0.882 0.00 0.00 -0.309 NA ATOM 42 H LIG 1 -7.298 0.208 0.237 0.00 0.00 +0.122 HD ENDBRANCH 38 41 ENDBRANCH 34 38 ENDBRANCH 1 35 BRANCH 21 43 ATOM 43 O LIG 1 1.249 -4.441 -0.668 0.00 0.00 -0.495 OA ATOM 44 C LIG 1 1.849 -5.588 -1.260 0.00 0.00 +0.277 C ENDBRANCH 21 43 TORSDOF 4