REMARK Name = BDB021569 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -0.915 -2.138 2.065 0.00 0.00 -0.270 OA ATOM 2 C LIG 1 -0.489 -1.518 1.083 0.00 0.00 +0.252 C ATOM 3 N LIG 1 -1.388 -0.810 0.282 0.00 0.00 -0.292 N ATOM 4 C LIG 1 -1.057 0.208 -0.717 0.00 0.00 +0.149 C ATOM 5 C LIG 1 0.265 0.031 -1.426 0.00 0.00 +0.249 C ATOM 6 O LIG 1 1.296 0.374 -0.512 0.00 0.00 -0.474 OA ATOM 7 C LIG 1 1.764 -0.734 0.117 0.00 0.00 +0.230 A ATOM 8 N LIG 1 3.108 -0.857 -0.016 0.00 0.00 -0.177 NA ATOM 9 C LIG 1 3.702 -1.911 0.570 0.00 0.00 +0.218 A ATOM 10 C LIG 1 3.010 -2.873 1.274 0.00 0.00 +0.068 A ATOM 11 C LIG 1 1.632 -2.721 1.406 0.00 0.00 +0.023 A ATOM 12 C LIG 1 0.970 -1.625 0.825 0.00 0.00 +0.098 A ENDROOT BRANCH 3 13 ATOM 13 C LIG 1 -2.802 -0.812 0.719 0.00 0.00 +0.140 C BRANCH 13 14 ATOM 14 C LIG 1 -3.103 0.244 1.808 0.00 0.00 +0.146 C BRANCH 14 15 ATOM 15 O LIG 1 -2.346 0.012 3.007 0.00 0.00 -0.389 OA ATOM 16 H LIG 1 -1.929 -0.873 2.930 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -4.598 0.254 2.200 0.00 0.00 +0.117 C BRANCH 17 18 ATOM 18 N LIG 1 -5.542 0.457 1.086 0.00 0.00 -0.295 NA ATOM 19 C LIG 1 -6.916 0.163 1.550 0.00 0.00 +0.120 C ATOM 20 C LIG 1 -7.987 0.486 0.530 0.00 0.00 -0.030 A ATOM 21 C LIG 1 -7.733 1.375 -0.529 0.00 0.00 -0.042 A ATOM 22 C LIG 1 -8.749 1.677 -1.445 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -10.021 1.125 -1.292 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -10.283 0.264 -0.230 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -6.352 1.948 -0.710 0.00 0.00 +0.051 C ATOM 26 C LIG 1 -9.273 -0.053 0.679 0.00 0.00 +0.005 A ATOM 27 C LIG 1 -5.494 1.831 0.559 0.00 0.00 +0.089 C ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 13 14 ENDBRANCH 3 13 BRANCH 9 28 ATOM 28 O LIG 1 5.064 -2.091 0.460 0.00 0.00 -0.473 OA BRANCH 28 29 ATOM 29 C LIG 1 5.787 -0.953 -0.033 0.00 0.00 +0.178 C ATOM 30 C LIG 1 7.208 -1.055 0.516 0.00 0.00 +0.060 C ATOM 31 C LIG 1 8.075 0.106 0.024 0.00 0.00 +0.088 C ATOM 32 N LIG 1 7.734 0.569 -1.329 0.00 0.00 -0.300 NA ATOM 33 C LIG 1 7.158 -0.497 -2.147 0.00 0.00 +0.088 C ATOM 34 C LIG 1 5.815 -0.952 -1.569 0.00 0.00 +0.060 C BRANCH 32 35 ATOM 35 C LIG 1 8.860 1.235 -2.010 0.00 0.00 +0.118 C BRANCH 35 36 ATOM 36 C LIG 1 9.425 2.463 -1.290 0.00 0.00 +0.228 C ATOM 37 F LIG 1 8.476 3.432 -1.197 0.00 0.00 -0.248 F ENDBRANCH 35 36 ENDBRANCH 32 35 ENDBRANCH 28 29 ENDBRANCH 9 28 TORSDOF 9