REMARK Name = BDB054447 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.863 -0.425 0.013 0.00 0.00 +0.121 A ATOM 2 C LIG 1 1.390 -1.637 0.521 0.00 0.00 +0.046 A ATOM 3 C LIG 1 0.290 -1.673 1.380 0.00 0.00 +0.007 A ATOM 4 C LIG 1 -0.355 -0.489 1.750 0.00 0.00 -0.047 A ATOM 5 C LIG 1 0.122 0.726 1.242 0.00 0.00 +0.007 A ATOM 6 C LIG 1 1.223 0.758 0.379 0.00 0.00 +0.046 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 2.949 -0.543 -0.806 0.00 0.00 -0.492 OA BRANCH 7 8 ATOM 8 C LIG 1 3.489 0.629 -1.424 0.00 0.00 +0.235 C BRANCH 8 9 ATOM 9 C LIG 1 4.471 1.357 -0.506 0.00 0.00 +0.100 C BRANCH 9 12 ATOM 10 C LIG 1 5.333 -1.165 1.560 0.00 0.00 +0.088 C ATOM 11 C LIG 1 6.064 -0.413 0.526 0.00 0.00 +0.126 A ATOM 12 C LIG 1 5.749 0.614 -0.338 0.00 0.00 +0.086 A ATOM 13 N LIG 1 6.849 0.919 -1.109 0.00 0.00 -0.214 NA ATOM 14 C LIG 1 7.779 0.076 -0.699 0.00 0.00 +0.228 A ATOM 15 O LIG 1 7.364 -0.767 0.300 0.00 0.00 -0.440 OA BRANCH 14 16 ATOM 16 C LIG 1 9.158 -0.071 -1.157 0.00 0.00 +0.037 A ATOM 17 C LIG 1 10.025 -1.030 -0.612 0.00 0.00 +0.013 A ATOM 18 C LIG 1 11.340 -1.149 -1.071 0.00 0.00 +0.001 A ATOM 19 C LIG 1 11.805 -0.309 -2.081 0.00 0.00 +0.000 A ATOM 20 C LIG 1 10.958 0.649 -2.633 0.00 0.00 +0.001 A ATOM 21 C LIG 1 9.644 0.766 -2.174 0.00 0.00 +0.013 A ENDBRANCH 14 16 ENDBRANCH 9 12 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 4 22 ATOM 22 C LIG 1 -1.558 -0.524 2.662 0.00 0.00 +0.041 C BRANCH 22 23 ATOM 23 C LIG 1 -2.859 -0.912 1.931 0.00 0.00 +0.025 C ATOM 24 C LIG 1 -4.002 -1.259 2.908 0.00 0.00 +0.104 C ATOM 25 C LIG 1 -5.292 -1.670 2.171 0.00 0.00 +0.034 C ATOM 26 C LIG 1 -5.298 -1.297 0.689 0.00 0.00 +0.112 C ATOM 27 N LIG 1 -4.668 -0.007 0.461 0.00 0.00 -0.267 N ATOM 28 C LIG 1 -5.198 0.971 -0.364 0.00 0.00 +0.403 C ATOM 29 O LIG 1 -4.611 2.008 -0.654 0.00 0.00 -0.226 OA ATOM 30 C LIG 1 -3.307 0.179 0.944 0.00 0.00 +0.115 C BRANCH 24 31 ATOM 31 C LIG 1 -4.295 -0.108 3.852 0.00 0.00 +0.308 C ATOM 32 O LIG 1 -4.991 0.868 3.640 0.00 0.00 -0.251 OA BRANCH 31 33 ATOM 33 O LIG 1 -3.658 -0.244 5.032 0.00 0.00 -0.480 OA ATOM 34 H LIG 1 -3.929 0.551 5.540 0.00 0.00 +0.295 HD ENDBRANCH 31 33 ENDBRANCH 24 31 BRANCH 28 35 ATOM 35 O LIG 1 -6.438 0.653 -0.825 0.00 0.00 -0.450 OA BRANCH 35 36 ATOM 36 C LIG 1 -7.028 1.642 -1.679 0.00 0.00 +0.236 C BRANCH 36 37 ATOM 37 C LIG 1 -8.410 1.151 -2.128 0.00 0.00 +0.021 C ATOM 38 C LIG 1 -9.122 2.231 -2.939 0.00 0.00 +0.010 C ATOM 39 C LIG 1 -8.305 -0.142 -2.941 0.00 0.00 +0.010 C ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 28 35 ENDBRANCH 22 23 ENDBRANCH 4 22 TORSDOF 12