REMARK Name = BDB055785 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.303 2.578 1.528 0.00 0.00 +0.239 C ATOM 2 C LIG 1 -3.563 3.090 2.242 0.00 0.00 +0.241 C ATOM 3 O LIG 1 -3.504 3.824 3.232 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 -4.809 2.744 1.789 0.00 0.00 -0.313 N ATOM 5 H LIG 1 -5.556 3.126 2.360 0.00 0.00 +0.149 HD ATOM 6 C LIG 1 -5.178 1.874 0.684 0.00 0.00 +0.109 C ATOM 7 C LIG 1 -5.521 0.455 1.149 0.00 0.00 +0.054 C ATOM 8 C LIG 1 -5.361 -0.526 0.014 0.00 0.00 -0.042 A ATOM 9 C LIG 1 -6.381 -0.724 -0.924 0.00 0.00 +0.007 A ATOM 10 C LIG 1 -6.175 -1.567 -2.018 0.00 0.00 +0.049 A ATOM 11 C LIG 1 -4.947 -2.200 -2.179 0.00 0.00 +0.159 A ATOM 12 C LIG 1 -3.917 -2.024 -1.252 0.00 0.00 +0.170 A ATOM 13 O LIG 1 -2.726 -2.669 -1.532 0.00 0.00 -0.450 OA ATOM 14 C LIG 1 -1.808 -2.779 -0.512 0.00 0.00 +0.156 A ATOM 15 C LIG 1 -0.810 -1.811 -0.345 0.00 0.00 +0.061 A ATOM 16 C LIG 1 0.107 -1.919 0.705 0.00 0.00 +0.022 A ATOM 17 C LIG 1 0.086 -3.029 1.562 0.00 0.00 -0.044 A ATOM 18 C LIG 1 -0.902 -4.007 1.373 0.00 0.00 +0.022 A ATOM 19 C LIG 1 1.087 -3.186 2.688 0.00 0.00 +0.054 C ATOM 20 C LIG 1 2.547 -2.902 2.303 0.00 0.00 +0.109 C ATOM 21 N LIG 1 2.971 -3.693 1.156 0.00 0.00 -0.313 N ATOM 22 H LIG 1 2.792 -4.692 1.174 0.00 0.00 +0.149 HD ATOM 23 C LIG 1 3.608 -3.292 0.013 0.00 0.00 +0.241 C ATOM 24 O LIG 1 3.816 -4.147 -0.851 0.00 0.00 -0.273 OA ATOM 25 C LIG 1 4.035 -1.831 -0.156 0.00 0.00 +0.239 C ATOM 26 C LIG 1 4.330 -1.520 -1.631 0.00 0.00 +0.075 C ATOM 27 C LIG 1 4.715 -0.077 -1.894 0.00 0.00 -0.040 A ATOM 28 C LIG 1 6.018 0.224 -2.325 0.00 0.00 +0.023 A ATOM 29 C LIG 1 6.403 1.545 -2.557 0.00 0.00 +0.063 A ATOM 30 C LIG 1 5.492 2.577 -2.349 0.00 0.00 +0.173 A ATOM 31 C LIG 1 4.192 2.295 -1.905 0.00 0.00 +0.171 A ATOM 32 O LIG 1 3.380 3.396 -1.727 0.00 0.00 -0.450 OA ATOM 33 C LIG 1 2.311 3.309 -0.865 0.00 0.00 +0.156 A ATOM 34 C LIG 1 2.471 3.276 0.525 0.00 0.00 +0.061 A ATOM 35 C LIG 1 1.350 3.313 1.365 0.00 0.00 +0.022 A ATOM 36 C LIG 1 0.054 3.411 0.836 0.00 0.00 -0.042 A ATOM 37 C LIG 1 -0.098 3.469 -0.555 0.00 0.00 +0.022 A ATOM 38 BR LIG 1 4.179 3.258 1.357 0.00 0.00 -0.046 Br ATOM 39 C LIG 1 1.020 3.413 -1.397 0.00 0.00 +0.061 A ATOM 40 BR LIG 1 0.726 3.510 -3.271 0.00 0.00 -0.046 Br ATOM 41 BR LIG 1 8.174 1.884 -3.143 0.00 0.00 -0.046 Br ATOM 42 C LIG 1 3.797 0.968 -1.702 0.00 0.00 +0.053 A ATOM 43 BR LIG 1 -0.656 -0.317 -1.507 0.00 0.00 -0.046 Br ATOM 44 C LIG 1 -1.838 -3.887 0.340 0.00 0.00 +0.061 A ATOM 45 BR LIG 1 -3.123 -5.269 0.139 0.00 0.00 -0.046 Br ATOM 46 C LIG 1 -4.136 -1.193 -0.150 0.00 0.00 +0.053 A ATOM 47 C LIG 1 -1.135 3.553 1.770 0.00 0.00 +0.075 C ENDROOT BRANCH 1 49 ATOM 48 O LIG 1 -0.895 0.936 2.345 0.00 0.00 -0.148 OA ATOM 49 N LIG 1 -2.066 1.180 2.041 0.00 0.00 -0.056 NA ENDBRANCH 1 49 BRANCH 25 50 ATOM 50 N LIG 1 5.276 -1.651 0.675 0.00 0.00 -0.056 NA ATOM 51 O LIG 1 5.132 -0.779 1.541 0.00 0.00 -0.148 OA ENDBRANCH 25 50 BRANCH 30 52 ATOM 52 O LIG 1 5.866 3.878 -2.569 0.00 0.00 -0.503 OA ATOM 53 H LIG 1 5.096 4.436 -2.356 0.00 0.00 +0.292 HD ENDBRANCH 30 52 BRANCH 11 54 ATOM 54 O LIG 1 -4.783 -3.000 -3.275 0.00 0.00 -0.503 OA ATOM 55 H LIG 1 -3.887 -3.379 -3.213 0.00 0.00 +0.292 HD ENDBRANCH 11 54 TORSDOF 4