REMARK Name = BDB020302 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.165 -1.049 0.669 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -1.256 -0.248 0.375 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -2.090 0.264 1.496 0.00 0.00 +0.179 C ATOM 4 C LIG 1 -2.693 1.649 1.177 0.00 0.00 +0.143 C ATOM 5 N LIG 1 -3.388 1.703 -0.114 0.00 0.00 -0.263 N ATOM 6 C LIG 1 -4.409 2.600 -0.384 0.00 0.00 +0.408 C ATOM 7 O LIG 1 -5.056 2.579 -1.427 0.00 0.00 -0.226 OA ATOM 8 C LIG 1 -3.067 0.677 -1.097 0.00 0.00 +0.130 C ATOM 9 C LIG 1 -1.616 0.203 -0.978 0.00 0.00 +0.127 C ATOM 10 O LIG 1 -0.068 -1.580 1.784 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 11 ATOM 11 C LIG 1 -3.209 -0.707 1.954 0.00 0.00 +0.235 C ATOM 12 N LIG 1 -2.825 -2.021 2.085 0.00 0.00 -0.309 N ATOM 13 H LIG 1 -1.842 -2.251 1.961 0.00 0.00 +0.149 HD ATOM 14 O LIG 1 -4.325 -0.317 2.297 0.00 0.00 -0.274 OA BRANCH 12 15 ATOM 15 C LIG 1 -3.711 -3.046 2.585 0.00 0.00 +0.146 C BRANCH 15 16 ATOM 16 C LIG 1 -4.415 -3.688 1.432 0.00 0.00 +0.007 A ATOM 17 S LIG 1 -4.037 -5.292 0.964 0.00 0.00 -0.100 S ATOM 18 C LIG 1 -5.202 -5.269 -0.289 0.00 0.00 +0.045 A ATOM 19 C LIG 1 -5.867 -4.066 -0.356 0.00 0.00 +0.008 A ATOM 20 C LIG 1 -5.412 -3.153 0.638 0.00 0.00 +0.013 A ENDBRANCH 15 16 ENDBRANCH 12 15 ENDBRANCH 3 11 BRANCH 1 21 ATOM 21 C LIG 1 0.937 -1.281 -0.403 0.00 0.00 +0.144 C BRANCH 21 26 ATOM 22 C LIG 1 5.364 2.140 0.622 0.00 0.00 +0.216 C ATOM 23 N LIG 1 4.225 1.341 0.739 0.00 0.00 -0.301 N ATOM 24 C LIG 1 2.916 1.954 0.566 0.00 0.00 +0.108 C ATOM 25 C LIG 1 1.973 1.087 -0.275 0.00 0.00 +0.024 C ATOM 26 C LIG 1 2.205 -0.430 -0.107 0.00 0.00 +0.018 C ATOM 27 C LIG 1 2.882 -0.704 1.247 0.00 0.00 +0.024 C ATOM 28 C LIG 1 4.246 -0.013 1.292 0.00 0.00 +0.108 C ATOM 29 O LIG 1 5.291 3.328 0.315 0.00 0.00 -0.276 OA BRANCH 22 30 ATOM 30 C LIG 1 6.701 1.442 0.881 0.00 0.00 +0.102 C BRANCH 30 32 ATOM 31 C LIG 1 9.191 1.357 1.049 0.00 0.00 +0.011 C ATOM 32 C LIG 1 7.994 2.287 0.748 0.00 0.00 -0.029 C ATOM 33 C LIG 1 8.168 2.835 -0.679 0.00 0.00 +0.011 C ATOM 34 C LIG 1 8.024 3.441 1.762 0.00 0.00 +0.011 C ENDBRANCH 30 32 ENDBRANCH 22 30 ENDBRANCH 21 26 BRANCH 21 35 ATOM 35 N LIG 1 1.338 -2.707 -0.382 0.00 0.00 -0.303 NA ATOM 36 H LIG 1 1.244 -3.045 0.580 0.00 0.00 +0.123 HD BRANCH 35 37 ATOM 37 C LIG 1 0.657 -3.628 -1.296 0.00 0.00 +0.054 C ATOM 38 C LIG 1 -0.858 -3.743 -1.079 0.00 0.00 +0.019 C ATOM 39 C LIG 1 -1.480 -4.768 -2.026 0.00 0.00 +0.002 C ATOM 40 C LIG 1 -1.135 -4.479 -3.484 0.00 0.00 +0.000 C ATOM 41 C LIG 1 0.372 -4.378 -3.696 0.00 0.00 +0.002 C ATOM 42 C LIG 1 1.001 -3.341 -2.767 0.00 0.00 +0.019 C ENDBRANCH 35 37 ENDBRANCH 21 35 ENDBRANCH 1 21 BRANCH 6 43 ATOM 43 O LIG 1 -4.597 3.509 0.649 0.00 0.00 -0.410 OA BRANCH 43 44 ATOM 44 C LIG 1 -5.611 4.434 0.386 0.00 0.00 +0.151 A ATOM 45 C LIG 1 -5.331 5.643 -0.255 0.00 0.00 +0.083 A ATOM 46 CL LIG 1 -3.735 6.041 -0.772 0.00 0.00 -0.080 Cl ATOM 47 C LIG 1 -6.362 6.558 -0.470 0.00 0.00 +0.024 A ATOM 48 C LIG 1 -7.658 6.265 -0.035 0.00 0.00 +0.002 A ATOM 49 C LIG 1 -7.925 5.061 0.622 0.00 0.00 +0.004 A ATOM 50 C LIG 1 -6.899 4.143 0.841 0.00 0.00 +0.048 A ENDBRANCH 43 44 ENDBRANCH 6 43 TORSDOF 11