REMARK Name = BDB007800 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.212 0.852 2.151 0.00 0.00 +0.037 A ATOM 2 C LIG 1 0.017 1.462 0.904 0.00 0.00 +0.016 A ATOM 3 C LIG 1 -1.187 1.282 0.219 0.00 0.00 +0.046 A ATOM 4 C LIG 1 -2.189 0.490 0.780 0.00 0.00 +0.121 A ATOM 5 C LIG 1 -2.022 -0.083 2.038 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -0.819 0.093 2.723 0.00 0.00 +0.016 A ENDROOT BRANCH 1 8 ATOM 7 O LIG 1 1.487 0.907 4.135 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 1.483 1.007 2.912 0.00 0.00 +0.244 C ATOM 9 N LIG 1 2.619 1.212 2.155 0.00 0.00 -0.309 N ATOM 10 H LIG 1 2.576 0.968 1.176 0.00 0.00 +0.149 HD BRANCH 9 11 ATOM 11 C LIG 1 3.931 1.208 2.784 0.00 0.00 +0.137 C BRANCH 11 12 ATOM 12 C LIG 1 5.062 1.781 1.908 0.00 0.00 +0.145 C BRANCH 12 13 ATOM 13 O LIG 1 4.803 3.169 1.644 0.00 0.00 -0.389 OA ATOM 14 H LIG 1 5.613 3.550 1.267 0.00 0.00 +0.210 HD ENDBRANCH 12 13 BRANCH 12 15 ATOM 15 C LIG 1 5.263 1.048 0.560 0.00 0.00 +0.117 C BRANCH 15 16 ATOM 16 N LIG 1 5.494 -0.403 0.650 0.00 0.00 -0.295 NA ATOM 17 C LIG 1 5.423 -1.044 -0.679 0.00 0.00 +0.120 C ATOM 18 C LIG 1 6.758 -1.252 -1.352 0.00 0.00 -0.030 A ATOM 19 C LIG 1 7.812 -1.751 -0.567 0.00 0.00 -0.042 A ATOM 20 C LIG 1 9.043 -2.054 -1.151 0.00 0.00 +0.004 A ATOM 21 C LIG 1 9.228 -1.842 -2.518 0.00 0.00 +0.000 A ATOM 22 C LIG 1 8.186 -1.339 -3.300 0.00 0.00 +0.000 A ATOM 23 C LIG 1 7.530 -1.940 0.899 0.00 0.00 +0.051 C ATOM 24 C LIG 1 6.949 -1.050 -2.721 0.00 0.00 +0.005 A ATOM 25 C LIG 1 6.732 -0.721 1.400 0.00 0.00 +0.089 C ENDBRANCH 15 16 ENDBRANCH 12 15 ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 1 8 BRANCH 4 26 ATOM 26 O LIG 1 -3.390 0.325 0.150 0.00 0.00 -0.489 OA BRANCH 26 27 ATOM 27 C LIG 1 -3.292 -0.523 -1.010 0.00 0.00 +0.176 C ATOM 28 C LIG 1 -4.110 -1.790 -0.754 0.00 0.00 +0.060 C ATOM 29 C LIG 1 -5.609 -1.491 -0.690 0.00 0.00 +0.088 C ATOM 30 N LIG 1 -6.048 -0.822 -1.918 0.00 0.00 -0.298 NA ATOM 31 C LIG 1 -5.356 0.457 -2.103 0.00 0.00 +0.088 C ATOM 32 C LIG 1 -3.846 0.234 -2.218 0.00 0.00 +0.060 C BRANCH 30 33 ATOM 33 C LIG 1 -7.513 -0.711 -2.026 0.00 0.00 +0.119 C BRANCH 33 34 ATOM 34 C LIG 1 -8.220 0.153 -1.001 0.00 0.00 -0.033 A ATOM 35 C LIG 1 -8.440 1.517 -1.246 0.00 0.00 +0.005 A ATOM 36 C LIG 1 -9.092 2.313 -0.302 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -9.534 1.756 0.895 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -9.327 0.401 1.150 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -8.676 -0.396 0.207 0.00 0.00 +0.005 A ENDBRANCH 33 34 ENDBRANCH 30 33 ENDBRANCH 26 27 ENDBRANCH 4 26 TORSDOF 10