REMARK Name = BDB038985 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.818 -2.537 1.783 0.00 0.00 +0.403 C ATOM 2 N LIG 1 4.776 -2.780 0.907 0.00 0.00 -0.263 N ATOM 3 C LIG 1 3.923 -1.651 0.554 0.00 0.00 +0.148 C ATOM 4 C LIG 1 2.654 -2.021 -0.170 0.00 0.00 +0.001 A ATOM 5 C LIG 1 2.365 -3.355 -0.538 0.00 0.00 -0.039 A ATOM 6 C LIG 1 1.171 -3.671 -1.200 0.00 0.00 +0.006 A ATOM 7 C LIG 1 0.241 -2.685 -1.540 0.00 0.00 +0.028 A ATOM 8 C LIG 1 0.541 -1.364 -1.185 0.00 0.00 +0.069 A ATOM 9 N LIG 1 -0.130 -0.159 -1.342 0.00 0.00 -0.324 N ATOM 10 C LIG 1 0.681 0.838 -0.826 0.00 0.00 +0.114 A ATOM 11 N LIG 1 1.780 0.320 -0.310 0.00 0.00 -0.232 NA ATOM 12 C LIG 1 3.325 -4.455 -0.162 0.00 0.00 +0.054 C ATOM 13 C LIG 1 1.715 -1.029 -0.524 0.00 0.00 +0.094 A ATOM 14 C LIG 1 4.747 -3.930 0.012 0.00 0.00 +0.116 C ATOM 15 O LIG 1 5.975 -1.482 2.387 0.00 0.00 -0.226 OA ENDROOT BRANCH 10 16 ATOM 16 C LIG 1 0.398 2.315 -0.821 0.00 0.00 +0.055 C ATOM 17 C LIG 1 1.564 3.090 -1.459 0.00 0.00 +0.012 C ATOM 18 C LIG 1 1.328 4.599 -1.416 0.00 0.00 +0.015 C ATOM 19 C LIG 1 1.058 5.091 0.008 0.00 0.00 +0.098 C ATOM 20 C LIG 1 -0.095 4.313 0.653 0.00 0.00 +0.015 C ATOM 21 C LIG 1 0.149 2.806 0.614 0.00 0.00 +0.012 C BRANCH 19 22 ATOM 22 C LIG 1 0.758 6.573 -0.007 0.00 0.00 +0.308 C ATOM 23 O LIG 1 -0.330 7.106 0.128 0.00 0.00 -0.251 OA BRANCH 22 24 ATOM 24 O LIG 1 1.863 7.318 -0.205 0.00 0.00 -0.480 OA ATOM 25 H LIG 1 1.536 8.242 -0.190 0.00 0.00 +0.295 HD ENDBRANCH 22 24 ENDBRANCH 19 22 ENDBRANCH 10 16 BRANCH 1 27 ATOM 26 C LIG 1 7.743 -3.389 2.811 0.00 0.00 +0.282 C ATOM 27 O LIG 1 6.658 -3.602 1.907 0.00 0.00 -0.454 OA ENDBRANCH 1 27 BRANCH 9 28 ATOM 28 C LIG 1 -1.449 -0.039 -1.963 0.00 0.00 +0.086 C ATOM 29 C LIG 1 -1.367 0.631 -3.339 0.00 0.00 +0.031 C BRANCH 28 30 ATOM 30 C LIG 1 -2.536 0.602 -1.070 0.00 0.00 +0.028 C BRANCH 30 31 ATOM 31 C LIG 1 -2.753 -0.087 0.298 0.00 0.00 -0.009 C ATOM 32 C LIG 1 -3.206 -1.552 0.130 0.00 0.00 +0.006 C ATOM 33 C LIG 1 -4.036 -2.032 1.316 0.00 0.00 +0.032 C ATOM 34 C LIG 1 -5.337 -1.227 1.455 0.00 0.00 +0.118 C ATOM 35 C LIG 1 -5.173 0.234 1.009 0.00 0.00 +0.032 C ATOM 36 C LIG 1 -3.739 0.724 1.167 0.00 0.00 +0.006 C BRANCH 34 37 ATOM 37 O LIG 1 -6.335 -1.873 0.654 0.00 0.00 -0.380 OA ATOM 38 C LIG 1 -7.661 -1.486 0.992 0.00 0.00 +0.194 C ENDBRANCH 34 37 ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 9 28 TORSDOF 8