REMARK Name = BDB018050 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.909 -0.494 0.184 0.00 0.00 -0.269 N ATOM 2 C LIG 1 1.391 0.664 0.769 0.00 0.00 +0.225 C ATOM 3 O LIG 1 1.920 1.758 0.905 0.00 0.00 -0.275 OA ATOM 4 C LIG 1 -0.016 0.397 1.235 0.00 0.00 +0.104 C ATOM 5 C LIG 1 -1.091 1.061 0.374 0.00 0.00 +0.069 C ATOM 6 C LIG 1 -2.245 0.039 0.474 0.00 0.00 +0.134 C ATOM 7 C LIG 1 -3.332 0.215 -0.561 0.00 0.00 +0.004 A ATOM 8 C LIG 1 -4.549 0.457 0.081 0.00 0.00 +0.040 A ATOM 9 C LIG 1 -5.723 0.670 -0.608 0.00 0.00 +0.043 A ATOM 10 C LIG 1 -5.655 0.632 -2.002 0.00 0.00 +0.043 A ATOM 11 C LIG 1 -4.442 0.384 -2.667 0.00 0.00 +0.020 A ATOM 12 CL LIG 1 -7.087 0.890 -2.924 0.00 0.00 -0.083 Cl ATOM 13 N LIG 1 -4.383 0.435 1.459 0.00 0.00 -0.283 N ATOM 14 H LIG 1 -5.114 0.566 2.142 0.00 0.00 +0.155 HD ATOM 15 C LIG 1 -3.265 0.169 -1.944 0.00 0.00 +0.009 A ATOM 16 N LIG 1 -1.538 -1.268 0.366 0.00 0.00 -0.279 NA ATOM 17 C LIG 1 -3.061 0.178 1.810 0.00 0.00 +0.243 C ATOM 18 O LIG 1 -2.645 0.065 2.953 0.00 0.00 -0.273 OA ATOM 19 C LIG 1 -0.234 -1.102 1.038 0.00 0.00 +0.088 C ATOM 20 C LIG 1 0.926 -1.553 0.151 0.00 0.00 +0.133 C ENDROOT BRANCH 5 21 ATOM 21 C LIG 1 -1.440 2.503 0.699 0.00 0.00 -0.005 A ATOM 22 C LIG 1 -1.777 3.375 -0.350 0.00 0.00 +0.141 A ATOM 23 F LIG 1 -1.762 2.912 -1.611 0.00 0.00 -0.204 F ATOM 24 C LIG 1 -2.129 4.703 -0.110 0.00 0.00 +0.053 A ATOM 25 BR LIG 1 -2.591 5.850 -1.542 0.00 0.00 -0.047 Br ATOM 26 C LIG 1 -2.148 5.194 1.192 0.00 0.00 +0.018 A ATOM 27 C LIG 1 -1.815 4.348 2.248 0.00 0.00 +0.002 A ATOM 28 C LIG 1 -1.466 3.015 2.006 0.00 0.00 +0.007 A ENDBRANCH 5 21 BRANCH 1 33 ATOM 29 C LIG 1 5.437 0.228 -0.945 0.00 0.00 +0.136 A ATOM 30 C LIG 1 5.748 -0.978 -1.585 0.00 0.00 +0.100 A ATOM 31 C LIG 1 4.793 -1.995 -1.667 0.00 0.00 +0.020 A ATOM 32 C LIG 1 3.534 -1.829 -1.083 0.00 0.00 +0.024 A ATOM 33 C LIG 1 3.196 -0.643 -0.413 0.00 0.00 +0.040 A ATOM 34 C LIG 1 4.166 0.374 -0.360 0.00 0.00 +0.070 A BRANCH 29 36 ATOM 35 C LIG 1 6.117 2.422 -0.272 0.00 0.00 +0.277 C ATOM 36 O LIG 1 6.390 1.213 -0.968 0.00 0.00 -0.494 OA ENDBRANCH 29 36 BRANCH 30 37 ATOM 37 C LIG 1 7.053 -1.240 -2.223 0.00 0.00 +0.340 C ATOM 38 O LIG 1 7.213 -1.799 -3.293 0.00 0.00 -0.245 OA BRANCH 37 39 ATOM 39 O LIG 1 8.092 -0.904 -1.440 0.00 0.00 -0.477 OA ATOM 40 H LIG 1 8.881 -1.137 -1.970 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 30 37 ENDBRANCH 1 33 BRANCH 16 41 ATOM 41 C LIG 1 -2.299 -2.430 0.822 0.00 0.00 +0.089 C BRANCH 41 42 ATOM 42 C LIG 1 -1.654 -3.687 0.312 0.00 0.00 +0.003 C ATOM 43 C LIG 1 -0.723 -4.503 1.176 0.00 0.00 +0.005 C ATOM 44 C LIG 1 -2.097 -5.021 0.859 0.00 0.00 +0.005 C ENDBRANCH 41 42 ENDBRANCH 16 41 TORSDOF 7