REMARK Name = BDB037523 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.359 -2.555 0.799 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -0.741 -1.698 0.642 0.00 0.00 +0.136 A ATOM 3 C LIG 1 -0.653 -0.356 0.334 0.00 0.00 +0.035 A ATOM 4 C LIG 1 -1.979 0.065 0.029 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -2.812 -0.991 0.085 0.00 0.00 -0.160 NA ATOM 6 C LIG 1 0.649 0.372 0.308 0.00 0.00 +0.084 C ATOM 7 C LIG 1 1.688 -0.425 1.130 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -2.101 -1.974 0.702 0.00 0.00 -0.217 N ATOM 9 C LIG 1 1.631 -1.949 0.851 0.00 0.00 +0.242 C ATOM 10 O LIG 1 2.678 -2.598 0.744 0.00 0.00 -0.273 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -2.407 1.434 -0.354 0.00 0.00 +0.268 C ATOM 12 N LIG 1 -3.702 1.642 -0.886 0.00 0.00 -0.277 N ATOM 13 C LIG 1 -3.993 2.962 -1.485 0.00 0.00 +0.200 C ATOM 14 C LIG 1 -4.422 3.945 -0.419 0.00 0.00 +0.203 C ATOM 15 S LIG 1 -5.933 3.351 0.324 0.00 0.00 -0.027 S ATOM 16 O LIG 1 -7.021 4.145 -0.213 0.00 0.00 -0.174 OA ATOM 17 O LIG 1 -5.723 3.250 1.754 0.00 0.00 -0.174 OA ATOM 18 C LIG 1 -6.149 1.697 -0.304 0.00 0.00 +0.185 C ATOM 19 C LIG 1 -4.836 0.940 -0.268 0.00 0.00 +0.132 C ATOM 20 O LIG 1 -1.645 2.389 -0.215 0.00 0.00 -0.268 OA BRANCH 13 21 ATOM 21 C LIG 1 -2.929 3.525 -2.352 0.00 0.00 +0.087 C ATOM 22 N LIG 1 -2.145 3.988 -3.071 0.00 0.00 -0.195 NA ENDBRANCH 13 21 ENDBRANCH 4 11 BRANCH 6 23 ATOM 23 C LIG 1 0.998 0.592 -1.164 0.00 0.00 -0.037 A ATOM 24 C LIG 1 1.233 -0.453 -2.075 0.00 0.00 +0.007 A ATOM 25 C LIG 1 1.562 -0.184 -3.406 0.00 0.00 +0.038 A ATOM 26 C LIG 1 1.660 1.131 -3.840 0.00 0.00 +0.123 A ATOM 27 F LIG 1 1.973 1.382 -5.118 0.00 0.00 -0.205 F ATOM 28 C LIG 1 1.438 2.184 -2.967 0.00 0.00 +0.038 A ATOM 29 C LIG 1 1.116 1.915 -1.635 0.00 0.00 +0.007 A ENDBRANCH 6 23 BRANCH 8 30 ATOM 30 C LIG 1 -2.807 -2.973 1.427 0.00 0.00 +0.067 A ATOM 31 C LIG 1 -4.121 -3.294 1.054 0.00 0.00 +0.028 A ATOM 32 C LIG 1 -4.841 -4.246 1.778 0.00 0.00 +0.002 A ATOM 33 C LIG 1 -4.265 -4.865 2.885 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -2.971 -4.527 3.279 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -2.243 -3.577 2.559 0.00 0.00 +0.028 A ENDBRANCH 8 30 BRANCH 7 36 ATOM 36 N LIG 1 3.064 0.040 0.948 0.00 0.00 -0.299 N ATOM 37 H LIG 1 3.740 -0.663 0.664 0.00 0.00 +0.150 HD ATOM 38 C LIG 1 3.479 1.260 1.424 0.00 0.00 +0.245 C ATOM 39 O LIG 1 2.736 2.025 2.027 0.00 0.00 -0.270 OA BRANCH 38 40 ATOM 40 C LIG 1 4.907 1.610 1.196 0.00 0.00 +0.037 A ATOM 41 C LIG 1 5.625 1.112 0.099 0.00 0.00 +0.025 A ATOM 42 C LIG 1 6.972 1.467 -0.090 0.00 0.00 +0.056 A ATOM 43 C LIG 1 7.580 2.343 0.823 0.00 0.00 +0.012 A ATOM 44 C LIG 1 6.862 2.853 1.905 0.00 0.00 +0.001 A ATOM 45 C LIG 1 5.527 2.490 2.089 0.00 0.00 +0.013 A BRANCH 42 46 ATOM 46 C LIG 1 7.742 0.951 -1.282 0.00 0.00 +0.417 C ATOM 47 F LIG 1 7.273 -0.242 -1.744 0.00 0.00 -0.166 F ATOM 48 F LIG 1 7.697 1.807 -2.338 0.00 0.00 -0.166 F ATOM 49 F LIG 1 9.063 0.751 -1.015 0.00 0.00 -0.166 F ENDBRANCH 42 46 ENDBRANCH 38 40 ENDBRANCH 7 36 BRANCH 1 51 ATOM 50 C LIG 1 0.509 -4.296 -0.968 0.00 0.00 +0.025 C ATOM 51 C LIG 1 0.325 -3.995 0.514 0.00 0.00 +0.112 C ENDBRANCH 1 51 TORSDOF 8