REMARK Name = BDB041828 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.254 1.892 0.330 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -2.080 0.757 0.329 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -1.682 -0.488 0.778 0.00 0.00 +0.022 A ATOM 4 C LIG 1 -2.879 -1.202 0.944 0.00 0.00 +0.141 A ATOM 5 N LIG 1 -3.943 -0.494 0.563 0.00 0.00 -0.173 NA ATOM 6 C LIG 1 -0.264 -0.761 1.131 0.00 0.00 +0.084 C ATOM 7 C LIG 1 0.634 0.218 0.348 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -3.421 0.623 -0.019 0.00 0.00 -0.218 N ATOM 9 C LIG 1 0.121 1.669 0.569 0.00 0.00 +0.242 C ATOM 10 O LIG 1 0.896 2.577 0.888 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 0.004 -2.248 0.939 0.00 0.00 -0.030 A ATOM 12 C LIG 1 0.040 -2.933 -0.297 0.00 0.00 -0.021 A ATOM 13 C LIG 1 0.324 -4.312 -0.322 0.00 0.00 +0.008 A ATOM 14 C LIG 1 0.558 -5.023 0.853 0.00 0.00 +0.001 A ATOM 15 C LIG 1 0.516 -4.366 2.073 0.00 0.00 +0.000 A ATOM 16 C LIG 1 0.244 -2.998 2.115 0.00 0.00 +0.005 A BRANCH 12 17 ATOM 17 C LIG 1 -0.213 -2.297 -1.597 0.00 0.00 +0.019 C ATOM 18 C LIG 1 -1.333 -2.437 -2.324 0.00 0.00 +0.089 C BRANCH 18 19 ATOM 19 C LIG 1 -2.450 -3.232 -1.943 0.00 0.00 +0.091 C ATOM 20 N LIG 1 -3.357 -3.896 -1.658 0.00 0.00 -0.191 NA ENDBRANCH 18 19 ENDBRANCH 12 17 ENDBRANCH 6 11 BRANCH 8 21 ATOM 21 C LIG 1 -4.202 1.349 -0.961 0.00 0.00 +0.067 A ATOM 22 C LIG 1 -5.600 1.228 -0.933 0.00 0.00 +0.028 A ATOM 23 C LIG 1 -6.382 1.908 -1.869 0.00 0.00 +0.002 A ATOM 24 C LIG 1 -5.775 2.693 -2.848 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -4.386 2.792 -2.901 0.00 0.00 +0.002 A ATOM 26 C LIG 1 -3.597 2.115 -1.967 0.00 0.00 +0.028 A ENDBRANCH 8 21 BRANCH 7 27 ATOM 27 N LIG 1 2.038 0.128 0.748 0.00 0.00 -0.297 N ATOM 28 H LIG 1 2.323 0.595 1.607 0.00 0.00 +0.150 HD ATOM 29 C LIG 1 3.047 -0.044 -0.188 0.00 0.00 +0.282 C ATOM 30 O LIG 1 2.826 -0.362 -1.352 0.00 0.00 -0.267 OA BRANCH 29 31 ATOM 31 C LIG 1 4.442 0.203 0.341 0.00 0.00 +0.216 A ATOM 32 N LIG 1 5.475 0.042 -0.507 0.00 0.00 -0.219 NA ATOM 33 C LIG 1 6.715 0.277 -0.008 0.00 0.00 +0.147 A ATOM 34 C LIG 1 6.906 0.679 1.306 0.00 0.00 +0.052 A ATOM 35 C LIG 1 5.779 0.813 2.086 0.00 0.00 +0.115 A ATOM 36 N LIG 1 4.535 0.580 1.637 0.00 0.00 -0.232 NA BRANCH 33 37 ATOM 37 C LIG 1 7.926 0.138 -0.919 0.00 0.00 +0.434 C ATOM 38 F LIG 1 9.005 -0.393 -0.270 0.00 0.00 -0.164 F ATOM 39 F LIG 1 8.351 1.341 -1.403 0.00 0.00 -0.164 F ATOM 40 F LIG 1 7.723 -0.658 -2.004 0.00 0.00 -0.164 F ENDBRANCH 33 37 ENDBRANCH 29 31 ENDBRANCH 7 27 BRANCH 1 42 ATOM 41 C LIG 1 -1.991 3.530 2.042 0.00 0.00 +0.025 C ATOM 42 C LIG 1 -1.755 3.252 0.562 0.00 0.00 +0.112 C ENDBRANCH 1 42 TORSDOF 8