REMARK Name = BDB041840 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.276 -2.342 0.254 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -2.075 -1.509 -0.548 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -1.640 -0.322 -1.103 0.00 0.00 +0.022 A ATOM 4 C LIG 1 -2.593 -0.020 -2.091 0.00 0.00 +0.141 A ATOM 5 N LIG 1 -3.589 -0.904 -2.118 0.00 0.00 -0.173 NA ATOM 6 C LIG 1 -0.335 0.304 -0.745 0.00 0.00 +0.083 C ATOM 7 C LIG 1 0.161 -0.277 0.597 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -3.371 -1.698 -1.030 0.00 0.00 -0.218 N ATOM 9 C LIG 1 -0.021 -1.821 0.622 0.00 0.00 +0.242 C ATOM 10 O LIG 1 0.912 -2.538 1.010 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -0.574 1.804 -0.741 0.00 0.00 -0.033 A ATOM 12 C LIG 1 0.155 2.659 -1.572 0.00 0.00 -0.021 A ATOM 13 C LIG 1 1.245 2.327 -2.545 0.00 0.00 +0.152 C ATOM 14 N LIG 1 1.631 3.622 -3.185 0.00 0.00 -0.261 N ATOM 15 C LIG 1 0.877 4.724 -2.514 0.00 0.00 +0.152 C ATOM 16 C LIG 1 -0.055 4.044 -1.561 0.00 0.00 -0.024 A ATOM 17 C LIG 1 -0.997 4.625 -0.731 0.00 0.00 +0.005 A ATOM 18 C LIG 1 -1.735 3.795 0.111 0.00 0.00 +0.001 A ATOM 19 C LIG 1 -1.523 2.408 0.111 0.00 0.00 +0.004 A BRANCH 14 20 ATOM 20 C LIG 1 2.758 3.800 -3.877 0.00 0.00 +0.170 C ATOM 21 N LIG 1 3.738 3.951 -4.471 0.00 0.00 -0.174 NA ENDBRANCH 14 20 ENDBRANCH 6 11 BRANCH 8 22 ATOM 22 C LIG 1 -4.451 -2.453 -0.497 0.00 0.00 +0.067 A ATOM 23 C LIG 1 -5.539 -2.782 -1.317 0.00 0.00 +0.028 A ATOM 24 C LIG 1 -6.611 -3.515 -0.801 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -6.613 -3.902 0.537 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -5.555 -3.539 1.367 0.00 0.00 +0.002 A ATOM 27 C LIG 1 -4.483 -2.804 0.857 0.00 0.00 +0.028 A ENDBRANCH 8 22 BRANCH 7 28 ATOM 28 N LIG 1 1.599 -0.038 0.829 0.00 0.00 -0.299 N ATOM 29 H LIG 1 2.139 -0.894 0.938 0.00 0.00 +0.150 HD ATOM 30 C LIG 1 2.055 1.094 1.462 0.00 0.00 +0.245 C ATOM 31 O LIG 1 1.318 2.018 1.776 0.00 0.00 -0.270 OA BRANCH 30 32 ATOM 32 C LIG 1 3.510 1.143 1.795 0.00 0.00 +0.037 A ATOM 33 C LIG 1 4.445 0.241 1.268 0.00 0.00 +0.025 A ATOM 34 C LIG 1 5.803 0.319 1.632 0.00 0.00 +0.056 A ATOM 35 C LIG 1 6.219 1.335 2.502 0.00 0.00 +0.012 A ATOM 36 C LIG 1 5.297 2.247 3.013 0.00 0.00 +0.001 A ATOM 37 C LIG 1 3.950 2.150 2.662 0.00 0.00 +0.013 A BRANCH 34 38 ATOM 38 C LIG 1 6.798 -0.661 1.061 0.00 0.00 +0.417 C ATOM 39 F LIG 1 7.240 -0.291 -0.171 0.00 0.00 -0.166 F ATOM 40 F LIG 1 6.275 -1.909 0.912 0.00 0.00 -0.166 F ATOM 41 F LIG 1 7.910 -0.814 1.833 0.00 0.00 -0.166 F ENDBRANCH 34 38 ENDBRANCH 30 32 ENDBRANCH 7 28 BRANCH 1 43 ATOM 42 C LIG 1 -1.439 -4.400 1.677 0.00 0.00 +0.025 C ATOM 43 C LIG 1 -1.415 -3.806 0.274 0.00 0.00 +0.112 C ENDBRANCH 1 43 TORSDOF 7