REMARK Name = BDB021803 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -3.542 1.733 0.626 0.00 0.00 -0.252 OA ATOM 2 C LIG 1 -2.536 1.063 0.404 0.00 0.00 +0.307 C ATOM 3 N LIG 1 -1.268 1.505 0.789 0.00 0.00 -0.278 N ATOM 4 N LIG 1 -2.568 -0.153 -0.237 0.00 0.00 -0.269 N ATOM 5 H LIG 1 -1.691 -0.478 -0.600 0.00 0.00 +0.156 HD ENDROOT BRANCH 4 6 ATOM 6 C LIG 1 -3.703 -0.898 -0.623 0.00 0.00 +0.038 A ATOM 7 C LIG 1 -3.482 -2.022 -1.434 0.00 0.00 +0.036 A ATOM 8 C LIG 1 -4.547 -2.838 -1.860 0.00 0.00 +0.059 A ATOM 9 C LIG 1 -5.847 -2.510 -1.464 0.00 0.00 +0.050 A ATOM 10 C LIG 1 -6.061 -1.402 -0.654 0.00 0.00 +0.126 A ATOM 11 F LIG 1 -7.310 -1.105 -0.274 0.00 0.00 -0.205 F ATOM 12 C LIG 1 -5.006 -0.599 -0.229 0.00 0.00 +0.061 A BRANCH 8 13 ATOM 13 C LIG 1 -4.280 -4.027 -2.747 0.00 0.00 +0.418 C ATOM 14 F LIG 1 -3.989 -3.661 -4.025 0.00 0.00 -0.166 F ATOM 15 F LIG 1 -3.217 -4.765 -2.320 0.00 0.00 -0.166 F ATOM 16 F LIG 1 -5.327 -4.892 -2.829 0.00 0.00 -0.166 F ENDBRANCH 8 13 ENDBRANCH 4 6 BRANCH 3 17 ATOM 17 C LIG 1 0.028 0.793 0.660 0.00 0.00 +0.080 C ATOM 18 C LIG 1 0.073 -0.545 1.405 0.00 0.00 +0.038 C ATOM 19 C LIG 1 1.478 -1.160 1.342 0.00 0.00 +0.086 C ATOM 20 N LIG 1 2.211 -0.861 0.100 0.00 0.00 -0.298 NA ATOM 21 C LIG 1 1.319 -0.611 -1.031 0.00 0.00 +0.086 C ATOM 22 C LIG 1 0.526 0.677 -0.790 0.00 0.00 +0.038 C BRANCH 20 23 ATOM 23 C LIG 1 3.215 -1.886 -0.217 0.00 0.00 +0.119 C BRANCH 23 24 ATOM 24 C LIG 1 4.338 -1.934 0.798 0.00 0.00 -0.028 A ATOM 25 C LIG 1 4.557 -3.081 1.575 0.00 0.00 +0.046 A ATOM 26 C LIG 1 5.592 -3.105 2.510 0.00 0.00 +0.162 A ATOM 27 F LIG 1 5.781 -4.210 3.244 0.00 0.00 -0.202 F ATOM 28 C LIG 1 6.417 -2.002 2.683 0.00 0.00 +0.193 A ATOM 29 F LIG 1 7.408 -2.037 3.585 0.00 0.00 -0.199 F ATOM 30 C LIG 1 6.207 -0.865 1.918 0.00 0.00 +0.162 A ATOM 31 F LIG 1 6.994 0.208 2.075 0.00 0.00 -0.202 F ATOM 32 C LIG 1 5.178 -0.822 0.979 0.00 0.00 +0.046 A ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 3 17 BRANCH 3 33 ATOM 33 C LIG 1 -1.193 2.865 1.339 0.00 0.00 +0.144 C BRANCH 33 34 ATOM 34 C LIG 1 -0.651 3.855 0.332 0.00 0.00 -0.030 A ATOM 35 C LIG 1 -1.437 4.253 -0.759 0.00 0.00 +0.005 A ATOM 36 C LIG 1 -0.939 5.155 -1.701 0.00 0.00 +0.000 A ATOM 37 C LIG 1 0.349 5.668 -1.561 0.00 0.00 +0.000 A ATOM 38 C LIG 1 1.139 5.281 -0.480 0.00 0.00 +0.000 A ATOM 39 C LIG 1 0.642 4.380 0.463 0.00 0.00 +0.005 A ENDBRANCH 33 34 ENDBRANCH 3 33 TORSDOF 7