REMARK Name = BDB058737 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.093 0.601 1.066 0.00 0.00 +0.195 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.184 1.828 0.156 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -0.823 2.844 -0.071 0.00 0.00 +0.006 A ATOM 4 C LIG 1 -0.295 3.779 -0.959 0.00 0.00 +0.049 A ATOM 5 C LIG 1 -1.012 4.889 -1.428 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -2.315 5.056 -0.965 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -2.873 4.167 -0.056 0.00 0.00 +0.021 A ATOM 8 CL LIG 1 -3.236 6.399 -1.520 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 0.998 3.403 -1.210 0.00 0.00 -0.349 N ATOM 10 H LIG 1 1.647 3.915 -1.793 0.00 0.00 +0.166 HD ATOM 11 C LIG 1 -2.135 3.069 0.402 0.00 0.00 +0.012 A ATOM 12 CA LIG 1 1.282 2.189 -0.632 0.00 0.00 +0.131 A BRANCH 12 13 ATOM 13 C LIG 1 2.549 1.563 -0.885 0.00 0.00 +0.354 C ATOM 14 O LIG 1 3.592 2.138 -1.156 0.00 0.00 -0.243 OA BRANCH 13 15 ATOM 15 OXT LIG 1 2.447 0.226 -0.917 0.00 0.00 -0.476 OA ATOM 16 HXT LIG 1 3.352 -0.088 -1.136 0.00 0.00 +0.295 HD ENDBRANCH 13 15 ENDBRANCH 12 13 ENDBRANCH 1 2 BRANCH 1 19 ATOM 17 C LIG 1 1.223 2.145 4.396 0.00 0.00 +0.109 C ATOM 18 C LIG 1 0.392 1.869 3.166 0.00 0.00 +0.214 C ATOM 19 N LIG 1 0.807 0.815 2.351 0.00 0.00 -0.282 N ATOM 20 O LIG 1 -0.580 2.582 2.930 0.00 0.00 -0.276 OA BRANCH 19 21 ATOM 21 C LIG 1 1.343 -0.392 2.995 0.00 0.00 +0.144 C BRANCH 21 22 ATOM 22 C LIG 1 2.463 -1.053 2.234 0.00 0.00 -0.030 A ATOM 23 C LIG 1 2.299 -2.346 1.718 0.00 0.00 +0.009 A ATOM 24 C LIG 1 3.332 -2.952 1.004 0.00 0.00 +0.046 A ATOM 25 C LIG 1 4.537 -2.281 0.785 0.00 0.00 +0.121 A ATOM 26 C LIG 1 4.722 -1.009 1.327 0.00 0.00 +0.046 A ATOM 27 C LIG 1 3.688 -0.397 2.044 0.00 0.00 +0.009 A BRANCH 25 28 ATOM 28 O LIG 1 5.440 -2.976 0.033 0.00 0.00 -0.487 OA BRANCH 28 29 ATOM 29 C LIG 1 6.490 -2.243 -0.609 0.00 0.00 +0.264 C BRANCH 29 30 ATOM 30 C LIG 1 5.983 -1.383 -1.748 0.00 0.00 -0.010 A ATOM 31 C LIG 1 6.364 -0.036 -1.850 0.00 0.00 +0.007 A ATOM 32 C LIG 1 5.903 0.751 -2.911 0.00 0.00 +0.000 A ATOM 33 C LIG 1 5.063 0.201 -3.882 0.00 0.00 +0.000 A ATOM 34 C LIG 1 4.684 -1.139 -3.795 0.00 0.00 +0.000 A ATOM 35 C LIG 1 5.144 -1.928 -2.735 0.00 0.00 +0.007 A ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 1 19 BRANCH 1 36 ATOM 36 C LIG 1 -1.326 -0.027 1.224 0.00 0.00 +0.239 C ATOM 37 N LIG 1 -1.994 -0.259 0.031 0.00 0.00 -0.308 N ATOM 38 H LIG 1 -1.634 0.224 -0.785 0.00 0.00 +0.149 HD ATOM 39 O LIG 1 -1.770 -0.399 2.310 0.00 0.00 -0.273 OA BRANCH 37 40 ATOM 40 C LIG 1 -3.329 -0.858 -0.083 0.00 0.00 +0.035 C ATOM 41 C LIG 1 -3.710 -0.924 -1.588 0.00 0.00 +0.029 C ATOM 42 C LIG 1 -5.105 -1.542 -1.778 0.00 0.00 -0.008 C ATOM 43 C LIG 1 -6.143 -0.690 -1.030 0.00 0.00 +0.007 C ATOM 44 C LIG 1 -5.799 -0.638 0.467 0.00 0.00 -0.008 C ATOM 45 C LIG 1 -5.790 -2.067 1.037 0.00 0.00 +0.007 C ATOM 46 C LIG 1 -4.755 -2.927 0.293 0.00 0.00 -0.008 C ATOM 47 C LIG 1 -5.107 -2.966 -1.202 0.00 0.00 +0.007 C ATOM 48 C LIG 1 -4.405 -0.012 0.643 0.00 0.00 +0.029 C ATOM 49 C LIG 1 -3.359 -2.304 0.473 0.00 0.00 +0.029 C ENDBRANCH 37 40 ENDBRANCH 1 36 TORSDOF 11