REMARK Name = BDB005029 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.369 -1.550 0.866 0.00 0.00 +0.102 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.808 -1.576 -0.115 0.00 0.00 -0.026 A ATOM 3 C LIG 1 1.834 -0.618 0.002 0.00 0.00 +0.028 A ATOM 4 C LIG 1 2.915 -0.604 -0.883 0.00 0.00 +0.034 A ATOM 5 C LIG 1 2.963 -1.561 -1.905 0.00 0.00 +0.023 A ATOM 6 C LIG 1 1.950 -2.511 -2.041 0.00 0.00 +0.002 A ATOM 7 C LIG 1 0.877 -2.518 -1.153 0.00 0.00 +0.005 A BRANCH 4 8 ATOM 8 N LIG 1 3.981 0.320 -0.824 0.00 0.00 -0.285 N ATOM 9 H LIG 1 4.689 0.201 -1.536 0.00 0.00 +0.155 HD ATOM 10 C LIG 1 4.167 1.350 0.086 0.00 0.00 +0.221 C ATOM 11 O LIG 1 3.396 1.618 1.010 0.00 0.00 -0.275 OA BRANCH 10 12 ATOM 12 C LIG 1 5.456 2.178 -0.139 0.00 0.00 +0.086 C ATOM 13 C LIG 1 5.739 2.776 -1.537 0.00 0.00 +0.088 C ATOM 14 C LIG 1 7.240 2.507 -1.291 0.00 0.00 +0.250 C ATOM 15 F LIG 1 7.925 2.031 -2.354 0.00 0.00 -0.206 F ATOM 16 F LIG 1 7.943 3.552 -0.802 0.00 0.00 -0.206 F ATOM 17 C LIG 1 6.816 1.449 -0.249 0.00 0.00 +0.088 C ENDBRANCH 10 12 ENDBRANCH 4 8 ENDBRANCH 1 2 BRANCH 1 19 ATOM 18 C LIG 1 -1.435 -2.904 2.776 0.00 0.00 +0.006 C ATOM 19 C LIG 1 -0.497 -2.916 1.576 0.00 0.00 +0.024 C ENDBRANCH 1 19 BRANCH 1 20 ATOM 20 N LIG 1 -1.582 -1.247 0.092 0.00 0.00 -0.322 N ATOM 21 H LIG 1 -1.335 -0.810 -0.794 0.00 0.00 +0.148 HD BRANCH 20 22 ATOM 22 C LIG 1 -2.558 -0.422 0.694 0.00 0.00 +0.130 A ATOM 23 C LIG 1 -3.747 -0.140 -0.011 0.00 0.00 +0.041 A ATOM 24 C LIG 1 -4.675 0.709 0.624 0.00 0.00 +0.088 A ATOM 25 C LIG 1 -5.865 1.012 -0.072 0.00 0.00 +0.063 A ATOM 26 C LIG 1 -6.123 0.477 -1.349 0.00 0.00 +0.015 A ATOM 27 C LIG 1 -5.212 -0.369 -1.958 0.00 0.00 +0.002 A ATOM 28 N LIG 1 -4.415 1.202 1.856 0.00 0.00 -0.235 NA ATOM 29 C LIG 1 -3.266 0.849 2.443 0.00 0.00 +0.223 A ATOM 30 C LIG 1 -4.034 -0.677 -1.292 0.00 0.00 +0.013 A ATOM 31 N LIG 1 -2.329 0.061 1.922 0.00 0.00 -0.220 NA BRANCH 25 32 ATOM 32 C LIG 1 -6.932 1.906 0.478 0.00 0.00 +0.244 C ATOM 33 O LIG 1 -7.959 2.142 -0.150 0.00 0.00 -0.270 OA ATOM 34 N LIG 1 -6.744 2.466 1.706 0.00 0.00 -0.325 N ATOM 35 H LIG 1 -7.464 3.060 2.091 0.00 0.00 +0.145 HD ATOM 36 H LIG 1 -5.906 2.268 2.246 0.00 0.00 +0.145 HD ENDBRANCH 25 32 ENDBRANCH 20 22 ENDBRANCH 1 20 TORSDOF 7