REMARK Name = BDB010547 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.381 -0.071 0.276 0.00 0.00 -0.308 N ATOM 2 C LIG 1 -0.384 -0.770 1.185 0.00 0.00 +0.115 A ATOM 3 C LIG 1 0.361 -0.717 2.354 0.00 0.00 +0.184 A ATOM 4 N LIG 1 -0.043 -1.222 3.530 0.00 0.00 -0.203 NA ATOM 5 C LIG 1 -1.245 -1.796 3.462 0.00 0.00 +0.202 A ATOM 6 N LIG 1 -2.049 -1.914 2.378 0.00 0.00 -0.222 NA ATOM 7 N LIG 1 1.548 -0.083 2.160 0.00 0.00 -0.194 NA ATOM 8 C LIG 1 -1.620 -1.403 1.201 0.00 0.00 +0.101 A ATOM 9 C LIG 1 1.589 0.219 0.884 0.00 0.00 +0.201 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -1.788 -2.385 4.707 0.00 0.00 +0.220 A ATOM 11 N LIG 1 -2.983 -2.997 4.670 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -3.580 -3.116 3.868 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -3.237 -3.433 5.910 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -4.236 -4.038 6.265 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -2.184 -3.082 6.718 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -1.248 -2.390 5.882 0.00 0.00 -0.051 NA ENDBRANCH 5 10 BRANCH 8 17 ATOM 17 C LIG 1 -2.500 -1.587 0.056 0.00 0.00 +0.003 A ATOM 18 C LIG 1 -2.175 -2.490 -0.971 0.00 0.00 +0.019 A ATOM 19 C LIG 1 -3.030 -2.687 -2.068 0.00 0.00 +0.018 A ATOM 20 C LIG 1 -4.228 -1.965 -2.132 0.00 0.00 +0.009 A ATOM 21 C LIG 1 -4.573 -1.077 -1.115 0.00 0.00 +0.001 A ATOM 22 C LIG 1 -3.719 -0.896 -0.026 0.00 0.00 +0.010 A BRANCH 19 23 ATOM 23 C LIG 1 -2.660 -3.641 -3.175 0.00 0.00 +0.372 C ATOM 24 F LIG 1 -3.712 -4.394 -3.599 0.00 0.00 -0.204 F ATOM 25 F LIG 1 -1.687 -4.526 -2.818 0.00 0.00 -0.204 F ENDBRANCH 19 23 ENDBRANCH 8 17 BRANCH 9 26 ATOM 26 N LIG 1 2.611 0.831 0.223 0.00 0.00 -0.289 N ATOM 27 C LIG 1 3.404 0.014 -0.747 0.00 0.00 +0.132 C ATOM 28 C LIG 1 4.380 0.945 -1.524 0.00 0.00 +0.187 C ATOM 29 O LIG 1 5.189 1.780 -0.677 0.00 0.00 -0.376 OA ATOM 30 C LIG 1 4.368 2.559 0.204 0.00 0.00 +0.179 C ATOM 31 C LIG 1 3.477 1.672 1.082 0.00 0.00 +0.136 C BRANCH 27 32 ATOM 32 C LIG 1 4.064 -1.217 -0.122 0.00 0.00 -0.025 A ATOM 33 C LIG 1 5.355 -1.195 0.428 0.00 0.00 +0.005 A ATOM 34 C LIG 1 5.919 -2.345 0.985 0.00 0.00 +0.000 A ATOM 35 C LIG 1 5.202 -3.538 1.006 0.00 0.00 +0.000 A ATOM 36 C LIG 1 3.919 -3.583 0.470 0.00 0.00 +0.000 A ATOM 37 C LIG 1 3.356 -2.433 -0.089 0.00 0.00 +0.005 A ENDBRANCH 27 32 ENDBRANCH 9 26 BRANCH 1 38 ATOM 38 C LIG 1 -0.049 0.412 -1.025 0.00 0.00 +0.128 C BRANCH 38 43 ATOM 39 C LIG 1 -2.919 5.457 -1.811 0.00 0.00 +0.007 C ATOM 40 C LIG 1 -1.932 4.292 -1.851 0.00 0.00 -0.014 C ATOM 41 C LIG 1 -2.625 3.012 -2.332 0.00 0.00 +0.003 C ATOM 42 C LIG 1 -1.667 1.823 -2.336 0.00 0.00 +0.005 C ATOM 43 C LIG 1 -1.028 1.599 -0.956 0.00 0.00 +0.009 C ATOM 44 C LIG 1 -0.336 2.884 -0.473 0.00 0.00 +0.005 C ATOM 45 C LIG 1 -1.290 4.077 -0.475 0.00 0.00 +0.003 C ENDBRANCH 38 43 ENDBRANCH 1 38 TORSDOF 7