REMARK Name = BDB006541 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.676 2.965 2.337 0.00 0.00 +0.046 C ATOM 2 C LIG 1 0.100 1.669 1.878 0.00 0.00 -0.022 A ATOM 3 C LIG 1 0.656 0.792 0.897 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -0.204 -0.300 0.766 0.00 0.00 +0.050 A ATOM 5 C LIG 1 0.058 -1.345 -0.139 0.00 0.00 +0.027 A ATOM 6 C LIG 1 1.222 -1.281 -0.913 0.00 0.00 +0.015 A ATOM 7 C LIG 1 2.106 -0.209 -0.785 0.00 0.00 +0.037 A ATOM 8 N LIG 1 -1.258 -0.093 1.641 0.00 0.00 -0.339 N ATOM 9 C LIG 1 1.824 0.837 0.105 0.00 0.00 +0.023 A ATOM 10 C LIG 1 -1.078 1.092 2.330 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -2.044 1.595 3.349 0.00 0.00 +0.064 C ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 3.353 -0.123 -1.595 0.00 0.00 +0.245 C ATOM 13 N LIG 1 3.936 -1.326 -1.938 0.00 0.00 -0.305 N ATOM 14 H LIG 1 3.648 -2.147 -1.425 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 3.822 0.970 -1.890 0.00 0.00 -0.270 OA BRANCH 13 16 ATOM 16 C LIG 1 5.250 -1.379 -2.562 0.00 0.00 +0.100 C ATOM 17 C LIG 1 5.255 -2.453 -3.652 0.00 0.00 +0.033 C BRANCH 16 18 ATOM 18 C LIG 1 6.309 -1.564 -1.490 0.00 0.00 -0.024 A ATOM 19 C LIG 1 6.791 -0.433 -0.809 0.00 0.00 +0.029 A ATOM 20 C LIG 1 7.740 -0.549 0.211 0.00 0.00 +0.045 A ATOM 21 N LIG 1 8.213 -1.773 0.560 0.00 0.00 -0.260 NA ATOM 22 C LIG 1 7.741 -2.858 -0.088 0.00 0.00 +0.111 A ATOM 23 C LIG 1 6.798 -2.809 -1.100 0.00 0.00 +0.025 A BRANCH 20 24 ATOM 24 C LIG 1 8.287 0.637 0.981 0.00 0.00 +0.038 C ATOM 25 C LIG 1 7.416 1.818 1.344 0.00 0.00 +0.010 C ATOM 26 C LIG 1 8.512 1.980 0.329 0.00 0.00 +0.010 C ENDBRANCH 20 24 ENDBRANCH 16 18 ENDBRANCH 13 16 ENDBRANCH 7 12 BRANCH 8 27 ATOM 27 C LIG 1 -2.368 -1.026 1.841 0.00 0.00 +0.157 C BRANCH 27 28 ATOM 28 C LIG 1 -3.657 -0.563 1.204 0.00 0.00 -0.028 A ATOM 29 C LIG 1 -4.849 -0.589 1.942 0.00 0.00 +0.006 A ATOM 30 C LIG 1 -6.057 -0.189 1.363 0.00 0.00 +0.009 A ATOM 31 C LIG 1 -6.111 0.234 0.027 0.00 0.00 -0.017 A ATOM 32 C LIG 1 -4.920 0.248 -0.712 0.00 0.00 +0.009 A ATOM 33 C LIG 1 -3.711 -0.152 -0.135 0.00 0.00 +0.006 A BRANCH 31 34 ATOM 34 C LIG 1 -7.380 0.669 -0.578 0.00 0.00 -0.004 A ATOM 35 C LIG 1 -8.474 -0.194 -0.792 0.00 0.00 +0.067 A ATOM 36 C LIG 1 -9.691 0.293 -1.295 0.00 0.00 +0.015 A ATOM 37 C LIG 1 -9.824 1.640 -1.624 0.00 0.00 +0.001 A ATOM 38 C LIG 1 -8.748 2.504 -1.445 0.00 0.00 +0.001 A ATOM 39 C LIG 1 -7.542 2.025 -0.924 0.00 0.00 +0.009 A BRANCH 35 40 ATOM 40 C LIG 1 -8.418 -1.637 -0.494 0.00 0.00 +0.337 C ATOM 41 O LIG 1 -9.237 -2.261 0.154 0.00 0.00 -0.245 OA BRANCH 40 42 ATOM 42 O LIG 1 -7.387 -2.236 -1.113 0.00 0.00 -0.477 OA ATOM 43 H LIG 1 -7.466 -3.178 -0.862 0.00 0.00 +0.295 HD ENDBRANCH 40 42 ENDBRANCH 35 40 ENDBRANCH 31 34 ENDBRANCH 27 28 ENDBRANCH 8 27 TORSDOF 9