REMARK Name = BDB007008 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.342 -0.297 0.020 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -1.160 -1.272 -0.542 0.00 0.00 -0.268 N ATOM 3 C LIG 1 -2.520 -1.468 -0.248 0.00 0.00 +0.058 A ATOM 4 C LIG 1 -3.055 -2.491 -1.021 0.00 0.00 +0.070 A ATOM 5 N LIG 1 -4.334 -2.914 -0.970 0.00 0.00 -0.257 NA ATOM 6 C LIG 1 -5.116 -2.262 -0.078 0.00 0.00 +0.115 A ATOM 7 C LIG 1 -4.681 -1.219 0.748 0.00 0.00 -0.023 A ATOM 8 C LIG 1 -2.026 -3.057 -1.976 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -2.402 -2.733 -3.424 0.00 0.00 +0.019 C ATOM 10 C LIG 1 -1.858 -4.565 -1.784 0.00 0.00 +0.019 C ATOM 11 C LIG 1 -3.340 -0.816 0.653 0.00 0.00 +0.030 A ATOM 12 C LIG 1 -0.757 -2.284 -1.538 0.00 0.00 +0.126 C ATOM 13 O LIG 1 -0.751 0.553 0.813 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 14 ATOM 14 C LIG 1 1.128 -0.328 -0.457 0.00 0.00 +0.181 C BRANCH 14 21 ATOM 15 C LIG 1 1.916 -2.742 2.005 0.00 0.00 +0.025 C ATOM 16 C LIG 1 2.875 -1.555 1.927 0.00 0.00 +0.065 C ATOM 17 N LIG 1 3.839 -1.805 0.837 0.00 0.00 -0.311 NA ATOM 18 H LIG 1 4.560 -2.447 1.164 0.00 0.00 +0.122 HD ATOM 19 C LIG 1 4.455 -0.528 0.439 0.00 0.00 +0.101 C ATOM 20 C LIG 1 3.420 0.460 -0.175 0.00 0.00 +0.085 C ATOM 21 N LIG 1 2.056 0.401 0.441 0.00 0.00 -0.287 NA ATOM 22 C LIG 1 2.122 -0.195 1.793 0.00 0.00 +0.103 C BRANCH 20 23 ATOM 23 C LIG 1 3.914 1.936 -0.134 0.00 0.00 +0.104 C BRANCH 23 24 ATOM 24 N LIG 1 5.187 2.135 -0.867 0.00 0.00 -0.298 NA ATOM 25 C LIG 1 6.333 2.309 0.057 0.00 0.00 +0.121 C ATOM 26 C LIG 1 6.502 3.809 0.305 0.00 0.00 +0.181 C ATOM 27 F LIG 1 7.757 4.184 -0.061 0.00 0.00 -0.244 F ATOM 28 C LIG 1 5.500 4.482 -0.610 0.00 0.00 +0.053 C ATOM 29 C LIG 1 5.183 3.401 -1.628 0.00 0.00 +0.087 C ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 14 21 ENDBRANCH 1 14 BRANCH 7 30 ATOM 30 C LIG 1 -5.631 -0.540 1.701 0.00 0.00 +0.074 C BRANCH 30 31 ATOM 31 C LIG 1 -6.027 0.851 1.270 0.00 0.00 -0.008 A ATOM 32 C LIG 1 -5.530 1.972 1.948 0.00 0.00 +0.130 A ATOM 33 F LIG 1 -4.712 1.809 2.997 0.00 0.00 -0.205 F ATOM 34 C LIG 1 -5.869 3.263 1.561 0.00 0.00 +0.077 A ATOM 35 C LIG 1 -6.718 3.438 0.479 0.00 0.00 +0.126 A ATOM 36 F LIG 1 -7.054 4.677 0.097 0.00 0.00 -0.205 F ATOM 37 C LIG 1 -7.230 2.346 -0.216 0.00 0.00 +0.039 A ATOM 38 C LIG 1 -6.885 1.052 0.177 0.00 0.00 +0.009 A ENDBRANCH 30 31 ENDBRANCH 7 30 TORSDOF 6