REMARK Name = BDB040914 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.529 1.503 0.556 0.00 0.00 -0.230 N ATOM 2 C LIG 1 -2.121 0.546 -0.276 0.00 0.00 +0.137 A ATOM 3 C LIG 1 -1.427 -0.381 -1.025 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -2.374 -0.911 -1.928 0.00 0.00 +0.066 A ATOM 5 N LIG 1 -3.588 -0.392 -1.712 0.00 0.00 -0.170 NA ATOM 6 C LIG 1 -2.153 -1.875 -3.034 0.00 0.00 +0.068 C ATOM 7 C LIG 1 0.041 -0.574 -0.913 0.00 0.00 +0.083 C ATOM 8 C LIG 1 0.689 0.723 -0.392 0.00 0.00 +0.172 C ATOM 9 N LIG 1 -3.464 0.279 -0.532 0.00 0.00 -0.218 N ATOM 10 C LIG 1 -0.134 1.455 0.703 0.00 0.00 +0.244 C ATOM 11 O LIG 1 0.459 2.048 1.614 0.00 0.00 -0.273 OA ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 0.231 -1.818 -0.050 0.00 0.00 -0.037 A ATOM 13 C LIG 1 -0.143 -1.883 1.306 0.00 0.00 +0.007 A ATOM 14 C LIG 1 0.073 -3.046 2.051 0.00 0.00 +0.038 A ATOM 15 C LIG 1 0.669 -4.147 1.452 0.00 0.00 +0.123 A ATOM 16 F LIG 1 0.877 -5.258 2.170 0.00 0.00 -0.205 F ATOM 17 C LIG 1 1.055 -4.110 0.120 0.00 0.00 +0.038 A ATOM 18 C LIG 1 0.839 -2.951 -0.627 0.00 0.00 +0.007 A ENDBRANCH 7 12 BRANCH 9 19 ATOM 19 C LIG 1 -4.611 0.440 0.290 0.00 0.00 +0.067 A ATOM 20 C LIG 1 -5.880 0.488 -0.303 0.00 0.00 +0.028 A ATOM 21 C LIG 1 -7.019 0.616 0.493 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -6.899 0.672 1.881 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -5.642 0.585 2.478 0.00 0.00 +0.002 A ATOM 24 C LIG 1 -4.498 0.459 1.687 0.00 0.00 +0.028 A ENDBRANCH 9 19 BRANCH 8 25 ATOM 25 N LIG 1 2.066 0.562 0.085 0.00 0.00 -0.299 N ATOM 26 H LIG 1 2.288 1.058 0.943 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 3.081 0.179 -0.760 0.00 0.00 +0.245 C ATOM 28 O LIG 1 2.894 -0.120 -1.934 0.00 0.00 -0.270 OA BRANCH 27 29 ATOM 29 C LIG 1 4.455 0.168 -0.188 0.00 0.00 +0.037 A ATOM 30 C LIG 1 5.541 0.313 -1.062 0.00 0.00 +0.025 A ATOM 31 C LIG 1 6.859 0.305 -0.576 0.00 0.00 +0.056 A ATOM 32 C LIG 1 7.072 0.126 0.799 0.00 0.00 +0.012 A ATOM 33 C LIG 1 5.994 -0.035 1.671 0.00 0.00 +0.001 A ATOM 34 C LIG 1 4.687 -0.017 1.180 0.00 0.00 +0.013 A BRANCH 31 35 ATOM 35 C LIG 1 8.022 0.446 -1.528 0.00 0.00 +0.417 C ATOM 36 F LIG 1 9.152 0.913 -0.926 0.00 0.00 -0.166 F ATOM 37 F LIG 1 8.367 -0.738 -2.103 0.00 0.00 -0.166 F ATOM 38 F LIG 1 7.768 1.304 -2.554 0.00 0.00 -0.166 F ENDBRANCH 31 35 ENDBRANCH 27 29 ENDBRANCH 8 25 BRANCH 1 39 ATOM 39 C LIG 1 -2.180 2.681 1.105 0.00 0.00 +0.276 C BRANCH 39 41 ATOM 40 C LIG 1 -2.818 3.937 -0.811 0.00 0.00 +0.196 C ATOM 41 O LIG 1 -1.901 3.804 0.266 0.00 0.00 -0.364 OA ENDBRANCH 39 41 ENDBRANCH 1 39 TORSDOF 7