REMARK Name = BDB020301 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.620 0.441 -0.698 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -0.642 0.361 -0.126 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -1.764 0.962 -0.870 0.00 0.00 +0.179 C ATOM 4 C LIG 1 -3.089 0.213 -0.625 0.00 0.00 +0.143 C ATOM 5 N LIG 1 -3.284 -0.270 0.745 0.00 0.00 -0.263 N ATOM 6 C LIG 1 -4.449 -0.911 1.136 0.00 0.00 +0.408 C ATOM 7 O LIG 1 -4.699 -1.208 2.300 0.00 0.00 -0.226 OA ATOM 8 C LIG 1 -2.333 0.177 1.753 0.00 0.00 +0.130 C ATOM 9 C LIG 1 -0.880 0.018 1.284 0.00 0.00 +0.127 C ATOM 10 O LIG 1 0.785 0.924 -1.824 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 11 ATOM 11 C LIG 1 -1.900 2.467 -0.540 0.00 0.00 +0.235 C ATOM 12 N LIG 1 -2.663 3.183 -1.439 0.00 0.00 -0.309 N ATOM 13 H LIG 1 -3.126 2.713 -2.205 0.00 0.00 +0.149 HD ATOM 14 O LIG 1 -1.399 2.980 0.460 0.00 0.00 -0.274 OA BRANCH 12 15 ATOM 15 C LIG 1 -3.053 4.551 -1.183 0.00 0.00 +0.146 C BRANCH 15 16 ATOM 16 C LIG 1 -4.398 4.525 -0.531 0.00 0.00 +0.007 A ATOM 17 S LIG 1 -5.825 4.608 -1.477 0.00 0.00 -0.100 S ATOM 18 C LIG 1 -6.823 4.505 -0.092 0.00 0.00 +0.045 A ATOM 19 C LIG 1 -6.090 4.405 1.068 0.00 0.00 +0.008 A ATOM 20 C LIG 1 -4.689 4.418 0.815 0.00 0.00 +0.013 A ENDBRANCH 15 16 ENDBRANCH 12 15 ENDBRANCH 3 11 BRANCH 1 21 ATOM 21 C LIG 1 1.830 -0.146 0.083 0.00 0.00 +0.144 C BRANCH 21 26 ATOM 22 C LIG 1 5.001 -4.363 -1.799 0.00 0.00 +0.215 C ATOM 23 N LIG 1 4.069 -3.492 -1.244 0.00 0.00 -0.301 N ATOM 24 C LIG 1 4.334 -2.609 -0.106 0.00 0.00 +0.108 C ATOM 25 C LIG 1 3.062 -2.309 0.682 0.00 0.00 +0.024 C ATOM 26 C LIG 1 1.954 -1.671 -0.184 0.00 0.00 +0.018 C ATOM 27 C LIG 1 2.124 -2.029 -1.676 0.00 0.00 +0.024 C ATOM 28 C LIG 1 2.745 -3.410 -1.857 0.00 0.00 +0.108 C ATOM 29 O LIG 1 4.716 -5.118 -2.730 0.00 0.00 -0.276 OA BRANCH 22 31 ATOM 30 C LIG 1 7.381 -5.200 -1.974 0.00 0.00 +0.013 C ATOM 31 C LIG 1 6.395 -4.347 -1.191 0.00 0.00 +0.092 C ENDBRANCH 22 31 ENDBRANCH 21 26 BRANCH 21 32 ATOM 32 N LIG 1 3.072 0.570 -0.308 0.00 0.00 -0.303 NA ATOM 33 H LIG 1 3.006 0.710 -1.324 0.00 0.00 +0.123 HD BRANCH 32 34 ATOM 34 C LIG 1 3.188 1.903 0.318 0.00 0.00 +0.054 C ATOM 35 C LIG 1 4.217 2.755 -0.457 0.00 0.00 +0.019 C ATOM 36 C LIG 1 5.631 2.584 0.085 0.00 0.00 +0.002 C ATOM 37 C LIG 1 5.729 3.039 1.543 0.00 0.00 +0.000 C ATOM 38 C LIG 1 4.407 2.927 2.304 0.00 0.00 +0.002 C ATOM 39 C LIG 1 3.575 1.752 1.805 0.00 0.00 +0.019 C ENDBRANCH 32 34 ENDBRANCH 21 32 ENDBRANCH 1 21 BRANCH 6 40 ATOM 40 O LIG 1 -5.275 -1.189 0.052 0.00 0.00 -0.410 OA BRANCH 40 41 ATOM 41 C LIG 1 -6.500 -1.752 0.422 0.00 0.00 +0.151 A ATOM 42 C LIG 1 -7.609 -0.940 0.670 0.00 0.00 +0.083 A ATOM 43 CL LIG 1 -7.510 0.777 0.561 0.00 0.00 -0.080 Cl ATOM 44 C LIG 1 -8.830 -1.530 0.998 0.00 0.00 +0.024 A ATOM 45 C LIG 1 -8.936 -2.922 1.066 0.00 0.00 +0.002 A ATOM 46 C LIG 1 -7.826 -3.727 0.800 0.00 0.00 +0.004 A ATOM 47 C LIG 1 -6.603 -3.143 0.470 0.00 0.00 +0.048 A ENDBRANCH 40 41 ENDBRANCH 6 40 TORSDOF 10