REMARK Name = BDB011868 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.346 0.245 -0.353 0.00 0.00 +0.180 C ATOM 2 C LIG 1 1.007 -0.885 0.624 0.00 0.00 +0.108 C ATOM 3 C LIG 1 2.019 -1.134 1.746 0.00 0.00 +0.031 C ATOM 4 N LIG 1 0.586 -2.039 -0.180 0.00 0.00 -0.265 N ATOM 5 C LIG 1 1.512 -2.854 -0.869 0.00 0.00 +0.217 C ATOM 6 O LIG 1 1.341 -3.223 -2.035 0.00 0.00 -0.276 OA ATOM 7 C LIG 1 2.717 -3.359 -0.124 0.00 0.00 +0.109 C ATOM 8 C LIG 1 -0.738 -1.942 -0.769 0.00 0.00 +0.059 A ATOM 9 C LIG 1 -1.513 -0.759 -0.970 0.00 0.00 +0.058 A ATOM 10 C LIG 1 -2.797 -0.966 -1.547 0.00 0.00 +0.026 A ATOM 11 C LIG 1 -3.321 -2.223 -1.876 0.00 0.00 +0.021 A ATOM 12 C LIG 1 -2.574 -3.357 -1.640 0.00 0.00 +0.054 A ATOM 13 N LIG 1 -1.139 0.633 -0.676 0.00 0.00 -0.264 N ATOM 14 C LIG 1 -1.305 -3.211 -1.090 0.00 0.00 +0.044 A ATOM 15 C LIG 1 0.126 1.149 -0.379 0.00 0.00 +0.242 C ATOM 16 O LIG 1 0.302 2.350 -0.116 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 18 ATOM 17 C LIG 1 3.770 0.782 -0.383 0.00 0.00 +0.230 C ATOM 18 N LIG 1 2.492 1.079 0.027 0.00 0.00 -0.301 N ATOM 19 H LIG 1 2.267 2.046 0.258 0.00 0.00 +0.150 HD ATOM 20 O LIG 1 4.050 -0.273 -0.948 0.00 0.00 -0.274 OA BRANCH 17 21 ATOM 21 C LIG 1 4.811 1.879 -0.071 0.00 0.00 +0.137 C ATOM 22 C LIG 1 4.730 2.958 -1.146 0.00 0.00 +0.034 C BRANCH 21 24 ATOM 23 C LIG 1 6.431 0.542 1.154 0.00 0.00 +0.101 C ATOM 24 N LIG 1 6.178 1.318 -0.055 0.00 0.00 -0.309 NA ATOM 25 H LIG 1 6.261 0.692 -0.862 0.00 0.00 +0.122 HD ENDBRANCH 21 24 ENDBRANCH 17 21 ENDBRANCH 1 18 BRANCH 12 26 ATOM 26 C LIG 1 -3.097 -4.656 -1.946 0.00 0.00 +0.099 C ATOM 27 N LIG 1 -3.538 -5.702 -2.184 0.00 0.00 -0.191 NA ENDBRANCH 12 26 BRANCH 13 28 ATOM 28 C LIG 1 -2.217 1.661 -0.639 0.00 0.00 +0.152 C BRANCH 28 29 ATOM 29 C LIG 1 -3.179 1.499 0.529 0.00 0.00 +0.013 A ATOM 30 C LIG 1 -4.573 1.600 0.351 0.00 0.00 +0.125 A ATOM 31 C LIG 1 -5.424 1.457 1.454 0.00 0.00 +0.047 A ATOM 32 C LIG 1 -4.903 1.234 2.731 0.00 0.00 +0.019 A ATOM 33 C LIG 1 -3.527 1.165 2.912 0.00 0.00 +0.018 A ATOM 34 BR LIG 1 -2.816 0.881 4.640 0.00 0.00 -0.050 Br ATOM 35 C LIG 1 -2.667 1.304 1.826 0.00 0.00 +0.024 A BRANCH 30 36 ATOM 36 O LIG 1 -5.001 1.832 -0.930 0.00 0.00 -0.495 OA ATOM 37 C LIG 1 -6.394 2.040 -1.131 0.00 0.00 +0.277 C ENDBRANCH 30 36 ENDBRANCH 28 29 ENDBRANCH 13 28 TORSDOF 7