REMARK Name = BDB056368 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.870 1.993 1.427 0.00 0.00 +0.177 C ATOM 2 C LIG 1 0.538 1.406 1.537 0.00 0.00 +0.242 C ATOM 3 O LIG 1 1.502 2.159 1.731 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 0.666 0.021 1.450 0.00 0.00 -0.264 N ATOM 5 C LIG 1 -0.473 -0.834 1.265 0.00 0.00 +0.058 A ATOM 6 C LIG 1 -1.455 -0.573 0.277 0.00 0.00 +0.058 A ATOM 7 C LIG 1 -2.548 -1.447 0.139 0.00 0.00 +0.025 A ATOM 8 C LIG 1 -2.668 -2.578 0.944 0.00 0.00 +0.002 A ATOM 9 C LIG 1 -1.698 -2.849 1.900 0.00 0.00 +0.002 A ATOM 10 N LIG 1 -1.331 0.536 -0.615 0.00 0.00 -0.263 N ATOM 11 C LIG 1 -1.690 0.492 -1.977 0.00 0.00 +0.251 C ATOM 12 O LIG 1 -2.041 1.495 -2.600 0.00 0.00 -0.270 OA ATOM 13 C LIG 1 -0.613 -1.984 2.058 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -1.335 1.873 -0.019 0.00 0.00 +0.145 C ENDROOT BRANCH 11 15 ATOM 15 C LIG 1 -1.583 -0.780 -2.748 0.00 0.00 +0.037 A ATOM 16 C LIG 1 -2.516 -1.025 -3.762 0.00 0.00 +0.013 A ATOM 17 C LIG 1 -2.435 -2.192 -4.527 0.00 0.00 +0.004 A ATOM 18 C LIG 1 -1.418 -3.125 -4.290 0.00 0.00 -0.050 A ATOM 19 C LIG 1 -1.307 -4.357 -5.139 0.00 0.00 +0.044 C ATOM 20 C LIG 1 -0.466 -2.859 -3.299 0.00 0.00 +0.004 A ATOM 21 C LIG 1 -0.547 -1.693 -2.534 0.00 0.00 +0.013 A ENDBRANCH 11 15 BRANCH 1 23 ATOM 22 C LIG 1 -1.925 4.089 2.258 0.00 0.00 +0.230 C ATOM 23 N LIG 1 -0.803 3.391 1.861 0.00 0.00 -0.301 N ATOM 24 H LIG 1 0.124 3.776 2.023 0.00 0.00 +0.150 HD ATOM 25 O LIG 1 -3.043 3.583 2.253 0.00 0.00 -0.274 OA BRANCH 22 26 ATOM 26 C LIG 1 -1.613 5.529 2.732 0.00 0.00 +0.137 C ATOM 27 C LIG 1 -2.888 6.223 3.206 0.00 0.00 +0.034 C BRANCH 26 29 ATOM 28 C LIG 1 -0.209 7.414 2.082 0.00 0.00 +0.101 C ATOM 29 N LIG 1 -0.988 6.275 1.617 0.00 0.00 -0.309 NA ATOM 30 H LIG 1 -0.385 5.653 1.079 0.00 0.00 +0.122 HD ENDBRANCH 26 29 ENDBRANCH 22 26 ENDBRANCH 1 23 BRANCH 4 31 ATOM 31 C LIG 1 1.980 -0.559 1.785 0.00 0.00 +0.153 C BRANCH 31 32 ATOM 32 C LIG 1 2.494 -1.605 0.799 0.00 0.00 +0.020 A ATOM 33 C LIG 1 2.798 -1.253 -0.556 0.00 0.00 -0.010 A ATOM 34 C LIG 1 3.223 -2.271 -1.448 0.00 0.00 -0.016 A ATOM 35 C LIG 1 3.498 -1.974 -2.794 0.00 0.00 +0.023 A ATOM 36 C LIG 1 3.366 -0.675 -3.273 0.00 0.00 +0.018 A ATOM 37 C LIG 1 2.977 0.346 -2.422 0.00 0.00 +0.016 A ATOM 38 BR LIG 1 3.728 -0.301 -5.090 0.00 0.00 -0.050 Br ATOM 39 C LIG 1 3.371 -3.582 -0.990 0.00 0.00 +0.012 A ATOM 40 C LIG 1 3.119 -3.910 0.340 0.00 0.00 +0.046 A ATOM 41 C LIG 1 2.706 0.060 -1.081 0.00 0.00 +0.010 A ATOM 42 C LIG 1 2.688 -2.936 1.239 0.00 0.00 +0.125 A BRANCH 42 43 ATOM 43 O LIG 1 2.446 -3.181 2.567 0.00 0.00 -0.495 OA ATOM 44 C LIG 1 2.566 -4.522 3.029 0.00 0.00 +0.277 C ENDBRANCH 42 43 ENDBRANCH 31 32 ENDBRANCH 4 31 TORSDOF 7