REMARK Name = BDB011812 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.039 -1.937 -0.004 0.00 0.00 +0.177 C ATOM 2 C LIG 1 -0.353 -2.178 -0.571 0.00 0.00 +0.242 C ATOM 3 O LIG 1 -0.882 -3.285 -0.436 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 -0.987 -1.117 -1.199 0.00 0.00 -0.264 N ATOM 5 C LIG 1 -0.307 0.077 -1.576 0.00 0.00 +0.058 A ATOM 6 C LIG 1 0.454 0.861 -0.681 0.00 0.00 +0.059 A ATOM 7 C LIG 1 1.034 2.054 -1.162 0.00 0.00 +0.044 A ATOM 8 C LIG 1 0.887 2.458 -2.492 0.00 0.00 +0.054 A ATOM 9 C LIG 1 0.150 1.670 -3.372 0.00 0.00 +0.021 A ATOM 10 N LIG 1 0.642 0.523 0.699 0.00 0.00 -0.263 N ATOM 11 C LIG 1 0.498 1.534 1.672 0.00 0.00 +0.251 C ATOM 12 O LIG 1 0.159 2.697 1.456 0.00 0.00 -0.270 OA ATOM 13 C LIG 1 -0.444 0.495 -2.914 0.00 0.00 +0.026 A ATOM 14 C LIG 1 0.875 -0.875 1.093 0.00 0.00 +0.145 C ENDROOT BRANCH 11 15 ATOM 15 C LIG 1 0.715 1.178 3.088 0.00 0.00 +0.037 A ATOM 16 C LIG 1 2.017 1.051 3.591 0.00 0.00 +0.016 A ATOM 17 C LIG 1 2.200 0.720 4.935 0.00 0.00 +0.039 A ATOM 18 C LIG 1 1.090 0.540 5.757 0.00 0.00 +0.123 A ATOM 19 F LIG 1 1.271 0.226 7.046 0.00 0.00 -0.205 F ATOM 20 C LIG 1 -0.206 0.685 5.263 0.00 0.00 +0.039 A ATOM 21 C LIG 1 -0.398 1.012 3.921 0.00 0.00 +0.016 A ENDBRANCH 11 15 BRANCH 1 23 ATOM 22 C LIG 1 3.404 -1.651 -0.704 0.00 0.00 +0.230 C ATOM 23 N LIG 1 2.061 -1.657 -1.003 0.00 0.00 -0.301 N ATOM 24 H LIG 1 1.836 -1.690 -1.997 0.00 0.00 +0.150 HD ATOM 25 O LIG 1 3.841 -1.788 0.434 0.00 0.00 -0.274 OA BRANCH 22 26 ATOM 26 C LIG 1 4.308 -1.383 -1.927 0.00 0.00 +0.137 C ATOM 27 C LIG 1 4.465 0.130 -2.074 0.00 0.00 +0.034 C BRANCH 26 29 ATOM 28 C LIG 1 4.501 -1.850 -4.321 0.00 0.00 +0.101 C ATOM 29 N LIG 1 3.687 -2.019 -3.122 0.00 0.00 -0.309 NA ATOM 30 H LIG 1 3.620 -3.023 -2.932 0.00 0.00 +0.122 HD ENDBRANCH 26 29 ENDBRANCH 22 26 ENDBRANCH 1 23 BRANCH 8 31 ATOM 31 C LIG 1 1.502 3.667 -2.954 0.00 0.00 +0.099 C ATOM 32 N LIG 1 1.999 4.637 -3.351 0.00 0.00 -0.191 NA ENDBRANCH 8 31 BRANCH 4 33 ATOM 33 C LIG 1 -2.456 -1.153 -1.368 0.00 0.00 +0.153 C BRANCH 33 34 ATOM 34 C LIG 1 -3.160 -0.349 -0.267 0.00 0.00 +0.020 A ATOM 35 C LIG 1 -3.459 -0.919 1.019 0.00 0.00 -0.009 A ATOM 36 C LIG 1 -3.938 -0.083 2.067 0.00 0.00 -0.003 A ATOM 37 C LIG 1 -4.191 -0.650 3.348 0.00 0.00 +0.026 A ATOM 38 C LIG 1 -4.012 -2.012 3.595 0.00 0.00 +0.016 A ATOM 39 C LIG 1 -3.578 -2.836 2.573 0.00 0.00 +0.002 A ATOM 40 BR LIG 1 -4.772 0.388 4.840 0.00 0.00 -0.050 Br ATOM 41 C LIG 1 -4.141 1.283 1.785 0.00 0.00 +0.013 A ATOM 42 C LIG 1 -3.905 1.822 0.522 0.00 0.00 +0.046 A ATOM 43 C LIG 1 -3.313 -2.296 1.313 0.00 0.00 +0.009 A ATOM 44 C LIG 1 -3.421 1.020 -0.504 0.00 0.00 +0.125 A BRANCH 44 45 ATOM 45 O LIG 1 -3.201 1.476 -1.777 0.00 0.00 -0.495 OA ATOM 46 C LIG 1 -3.171 2.887 -1.972 0.00 0.00 +0.277 C ENDBRANCH 44 45 ENDBRANCH 33 34 ENDBRANCH 4 33 TORSDOF 8