REMARK Name = BDB050313 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 -0.796 1.193 -4.588 0.00 0.00 -0.050 S ENDROOT BRANCH 1 6 ATOM 2 C LIG 1 2.916 1.980 -0.783 0.00 0.00 +0.055 A ATOM 3 C LIG 1 3.648 2.018 -1.964 0.00 0.00 +0.024 A ATOM 4 C LIG 1 2.996 1.847 -3.194 0.00 0.00 +0.002 A ATOM 5 C LIG 1 1.592 1.654 -3.204 0.00 0.00 +0.085 A ATOM 6 C LIG 1 0.977 1.459 -4.454 0.00 0.00 +0.045 A ATOM 7 C LIG 1 1.723 1.477 -5.646 0.00 0.00 +0.018 A ATOM 8 C LIG 1 3.097 1.680 -5.614 0.00 0.00 +0.002 A ATOM 9 N LIG 1 0.890 1.654 -2.042 0.00 0.00 -0.253 NA ATOM 10 C LIG 1 3.731 1.864 -4.390 0.00 0.00 +0.010 A ATOM 11 C LIG 1 1.547 1.831 -0.871 0.00 0.00 +0.124 A BRANCH 2 13 ATOM 12 O LIG 1 3.039 2.921 1.350 0.00 0.00 -0.270 OA ATOM 13 C LIG 1 3.538 2.147 0.541 0.00 0.00 +0.246 C ATOM 14 N LIG 1 4.659 1.422 0.867 0.00 0.00 -0.307 N ATOM 15 H LIG 1 4.944 1.592 1.824 0.00 0.00 +0.149 HD BRANCH 14 16 ATOM 16 C LIG 1 5.005 0.126 0.318 0.00 0.00 +0.140 C BRANCH 16 17 ATOM 17 C LIG 1 6.164 -0.483 1.061 0.00 0.00 -0.027 A ATOM 18 C LIG 1 7.482 -0.220 0.654 0.00 0.00 +0.054 A ATOM 19 C LIG 1 8.511 -0.786 1.377 0.00 0.00 +0.167 A ATOM 20 O LIG 1 9.838 -0.641 1.117 0.00 0.00 -0.453 OA ATOM 21 C LIG 1 10.412 -1.424 2.184 0.00 0.00 +0.466 C ATOM 22 O LIG 1 9.425 -2.037 3.041 0.00 0.00 -0.453 OA ATOM 23 C LIG 1 8.276 -1.580 2.474 0.00 0.00 +0.166 A ATOM 24 C LIG 1 6.999 -1.851 2.912 0.00 0.00 +0.050 A ATOM 25 C LIG 1 5.934 -1.291 2.199 0.00 0.00 +0.009 A ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 2 13 ENDBRANCH 1 6 BRANCH 1 26 ATOM 26 S LIG 1 -0.895 -0.850 -4.832 0.00 0.00 -0.050 S BRANCH 26 27 ATOM 27 C LIG 1 -0.927 -1.415 -3.124 0.00 0.00 +0.045 A ATOM 28 C LIG 1 -2.139 -1.530 -2.417 0.00 0.00 +0.085 A ATOM 29 C LIG 1 -2.070 -1.975 -1.076 0.00 0.00 +0.002 A ATOM 30 C LIG 1 -3.260 -2.100 -0.341 0.00 0.00 +0.024 A ATOM 31 C LIG 1 -4.484 -1.788 -0.932 0.00 0.00 +0.055 A ATOM 32 C LIG 1 -4.467 -1.378 -2.252 0.00 0.00 +0.124 A ATOM 33 C LIG 1 -0.834 -2.300 -0.488 0.00 0.00 +0.010 A ATOM 34 C LIG 1 0.347 -2.198 -1.216 0.00 0.00 +0.002 A ATOM 35 N LIG 1 -3.335 -1.243 -2.986 0.00 0.00 -0.253 NA ATOM 36 C LIG 1 0.300 -1.761 -2.533 0.00 0.00 +0.018 A BRANCH 31 37 ATOM 37 C LIG 1 -5.788 -1.910 -0.239 0.00 0.00 +0.246 C ATOM 38 N LIG 1 -5.766 -1.853 1.138 0.00 0.00 -0.307 N ATOM 39 H LIG 1 -4.938 -1.523 1.611 0.00 0.00 +0.149 HD ATOM 40 O LIG 1 -6.815 -2.039 -0.895 0.00 0.00 -0.270 OA BRANCH 38 41 ATOM 41 C LIG 1 -6.988 -1.865 1.913 0.00 0.00 +0.140 C BRANCH 41 42 ATOM 42 C LIG 1 -7.269 -0.496 2.481 0.00 0.00 -0.027 A ATOM 43 C LIG 1 -7.801 0.508 1.653 0.00 0.00 +0.054 A ATOM 44 C LIG 1 -8.028 1.752 2.202 0.00 0.00 +0.167 A ATOM 45 O LIG 1 -8.537 2.829 1.545 0.00 0.00 -0.453 OA ATOM 46 C LIG 1 -8.528 3.816 2.597 0.00 0.00 +0.466 C ATOM 47 O LIG 1 -8.046 3.308 3.859 0.00 0.00 -0.453 OA ATOM 48 C LIG 1 -7.747 2.025 3.518 0.00 0.00 +0.166 A ATOM 49 C LIG 1 -7.222 1.069 4.361 0.00 0.00 +0.050 A ATOM 50 C LIG 1 -6.977 -0.203 3.833 0.00 0.00 +0.009 A ENDBRANCH 41 42 ENDBRANCH 38 41 ENDBRANCH 31 37 ENDBRANCH 26 27 ENDBRANCH 1 26 TORSDOF 9