REMARK Name = BDB050197 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.232 0.605 0.014 0.00 0.00 +0.182 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -2.736 -0.756 -0.173 0.00 0.00 -0.300 N ATOM 3 H LIG 1 -2.038 -1.495 -0.171 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 -3.983 -1.199 -0.512 0.00 0.00 +0.244 C ATOM 5 O LIG 1 -4.129 -2.414 -0.661 0.00 0.00 -0.273 OA BRANCH 4 6 ATOM 6 C LIG 1 -5.159 -0.196 -0.596 0.00 0.00 +0.217 C BRANCH 6 7 ATOM 7 O LIG 1 -4.863 0.982 -1.350 0.00 0.00 -0.381 OA ATOM 8 H LIG 1 -5.028 0.696 -2.276 0.00 0.00 +0.210 HD ENDBRANCH 6 7 BRANCH 6 9 ATOM 9 C LIG 1 -6.441 -0.850 -1.200 0.00 0.00 +0.093 C BRANCH 9 10 ATOM 10 N LIG 1 -6.556 -0.497 -2.649 0.00 0.00 -0.324 NA ATOM 11 H LIG 1 -7.095 0.368 -2.727 0.00 0.00 +0.119 HD ATOM 12 H LIG 1 -7.169 -1.198 -3.078 0.00 0.00 +0.119 HD ENDBRANCH 9 10 BRANCH 9 13 ATOM 13 C LIG 1 -7.690 -0.377 -0.414 0.00 0.00 +0.056 C BRANCH 13 14 ATOM 14 C LIG 1 -8.984 -0.995 -0.893 0.00 0.00 -0.046 A ATOM 15 C LIG 1 -9.938 -0.220 -1.567 0.00 0.00 +0.004 A ATOM 16 C LIG 1 -11.127 -0.796 -2.018 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -11.376 -2.149 -1.797 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -10.437 -2.928 -1.123 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -9.247 -2.355 -0.672 0.00 0.00 +0.004 A ENDBRANCH 13 14 ENDBRANCH 9 13 ENDBRANCH 6 9 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 20 ATOM 20 C LIG 1 -0.711 0.603 -0.205 0.00 0.00 +0.328 C ATOM 21 O LIG 1 -0.036 -0.409 -0.362 0.00 0.00 -0.249 OA BRANCH 20 22 ATOM 22 O LIG 1 -0.217 1.873 -0.227 0.00 0.00 -0.462 OA BRANCH 22 23 ATOM 23 C LIG 1 1.187 1.980 -0.518 0.00 0.00 +0.249 C BRANCH 23 24 ATOM 24 C LIG 1 2.041 1.702 0.720 0.00 0.00 +0.147 C BRANCH 24 25 ATOM 25 N LIG 1 3.473 1.794 0.373 0.00 0.00 -0.187 NA ATOM 26 H LIG 1 3.800 1.052 -0.248 0.00 0.00 +0.148 HD BRANCH 25 27 ATOM 27 S LIG 1 4.505 2.036 1.694 0.00 0.00 +0.059 S ATOM 28 O LIG 1 4.314 3.407 2.118 0.00 0.00 -0.153 OA ATOM 29 O LIG 1 4.304 0.942 2.618 0.00 0.00 -0.153 OA BRANCH 27 30 ATOM 30 C LIG 1 6.112 1.873 0.939 0.00 0.00 +0.113 A ATOM 31 C LIG 1 6.599 0.620 0.453 0.00 0.00 +0.010 A ATOM 32 C LIG 1 7.882 0.602 -0.166 0.00 0.00 +0.005 A ATOM 33 C LIG 1 8.420 -0.614 -0.687 0.00 0.00 +0.037 A ATOM 34 C LIG 1 7.677 -1.798 -0.583 0.00 0.00 +0.024 A ATOM 35 C LIG 1 6.429 -1.799 0.021 0.00 0.00 +0.002 A ATOM 36 C LIG 1 8.607 1.812 -0.262 0.00 0.00 +0.010 A ATOM 37 C LIG 1 8.116 3.017 0.233 0.00 0.00 +0.003 A ATOM 38 C LIG 1 5.902 -0.613 0.530 0.00 0.00 +0.010 A ATOM 39 C LIG 1 6.869 3.049 0.834 0.00 0.00 +0.029 A BRANCH 33 40 ATOM 40 N LIG 1 9.718 -0.616 -1.270 0.00 0.00 -0.336 N ATOM 41 C LIG 1 10.716 -1.103 -0.312 0.00 0.00 +0.129 C ATOM 42 C LIG 1 9.784 -1.253 -2.586 0.00 0.00 +0.129 C ENDBRANCH 33 40 ENDBRANCH 27 30 ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 20 22 ENDBRANCH 1 20 BRANCH 1 43 ATOM 43 C LIG 1 -2.649 1.258 1.345 0.00 0.00 +0.036 C BRANCH 43 45 ATOM 44 C LIG 1 -3.127 -0.737 2.904 0.00 0.00 +0.007 C ATOM 45 C LIG 1 -2.341 0.555 2.687 0.00 0.00 -0.015 C ATOM 46 C LIG 1 -0.853 0.320 2.936 0.00 0.00 +0.007 C ENDBRANCH 43 45 ENDBRANCH 1 43 TORSDOF 17