REMARK Name = BDB046048 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 0.603 -0.501 -2.466 0.00 0.00 -0.276 OA ATOM 2 C LIG 1 0.134 -0.523 -1.333 0.00 0.00 +0.213 C ATOM 3 N LIG 1 0.866 -0.874 -0.217 0.00 0.00 -0.307 N ATOM 4 H LIG 1 0.518 -0.537 0.674 0.00 0.00 +0.149 HD ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 2.314 -0.980 -0.301 0.00 0.00 +0.200 C BRANCH 5 6 ATOM 6 C LIG 1 2.942 0.335 0.191 0.00 0.00 +0.233 C ATOM 7 N LIG 1 4.266 0.575 -0.136 0.00 0.00 -0.297 N ATOM 8 C LIG 1 5.066 -0.285 -1.019 0.00 0.00 +0.127 C ATOM 9 C LIG 1 6.473 0.265 -1.325 0.00 0.00 +0.127 C ATOM 10 N LIG 1 7.134 0.674 -0.089 0.00 0.00 -0.297 N ATOM 11 C LIG 1 6.370 1.463 0.883 0.00 0.00 +0.127 C ATOM 12 C LIG 1 4.941 1.763 0.391 0.00 0.00 +0.127 C ATOM 13 O LIG 1 2.292 1.102 0.909 0.00 0.00 -0.274 OA BRANCH 10 14 ATOM 14 C LIG 1 8.502 0.868 -0.115 0.00 0.00 +0.218 A ATOM 15 N LIG 1 9.190 0.514 -1.215 0.00 0.00 -0.223 NA ATOM 16 C LIG 1 10.524 0.695 -1.206 0.00 0.00 +0.116 A ATOM 17 C LIG 1 11.212 1.210 -0.139 0.00 0.00 +0.039 A ATOM 18 C LIG 1 10.437 1.540 0.941 0.00 0.00 +0.116 A ATOM 19 N LIG 1 9.100 1.381 0.974 0.00 0.00 -0.223 NA ENDBRANCH 10 14 ENDBRANCH 5 6 ENDBRANCH 3 5 BRANCH 2 20 ATOM 20 C LIG 1 -1.308 -0.179 -1.005 0.00 0.00 +0.096 C BRANCH 20 21 ATOM 21 C LIG 1 -2.117 0.176 -2.251 0.00 0.00 +0.009 C BRANCH 21 22 ATOM 22 C LIG 1 -3.517 0.710 -1.938 0.00 0.00 +0.002 C BRANCH 22 23 ATOM 23 C LIG 1 -4.419 -0.309 -1.240 0.00 0.00 +0.022 C BRANCH 23 24 ATOM 24 C LIG 1 -5.835 0.246 -1.050 0.00 0.00 +0.126 C BRANCH 24 25 ATOM 25 N LIG 1 -6.688 -0.673 -0.284 0.00 0.00 -0.297 N ATOM 26 C LIG 1 -7.327 -1.665 -1.026 0.00 0.00 +0.330 A ATOM 27 O LIG 1 -7.197 -1.817 -2.239 0.00 0.00 -0.246 OA ATOM 28 N LIG 1 -8.133 -2.508 -0.325 0.00 0.00 -0.275 N ATOM 29 H LIG 1 -8.572 -3.248 -0.850 0.00 0.00 +0.173 HD ATOM 30 C LIG 1 -8.296 -2.519 1.022 0.00 0.00 +0.258 A ATOM 31 O LIG 1 -8.952 -3.390 1.583 0.00 0.00 -0.267 OA ATOM 32 C LIG 1 -7.626 -1.431 1.778 0.00 0.00 +0.046 A ATOM 33 C LIG 1 -7.950 -1.445 3.246 0.00 0.00 +0.111 C ATOM 34 S LIG 1 -7.539 0.095 4.107 0.00 0.00 -0.155 S ATOM 35 C LIG 1 -5.925 0.360 3.347 0.00 0.00 +0.075 C ATOM 36 C LIG 1 -6.069 0.527 1.836 0.00 0.00 +0.064 C ATOM 37 C LIG 1 -6.830 -0.571 1.108 0.00 0.00 +0.033 A ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 2 20 TORSDOF 9