REMARK Name = BDB008027 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.288 -0.290 1.203 0.00 0.00 +0.195 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -1.998 -1.241 0.451 0.00 0.00 +0.131 A ATOM 3 C LIG 1 -0.827 -0.520 0.199 0.00 0.00 +0.021 A ATOM 4 C LIG 1 -0.900 -0.069 -1.168 0.00 0.00 +0.006 A ATOM 5 C LIG 1 -2.107 -0.526 -1.695 0.00 0.00 +0.049 A ATOM 6 C LIG 1 -2.514 -0.270 -3.011 0.00 0.00 +0.046 A ATOM 7 C LIG 1 -1.655 0.478 -3.819 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -0.441 0.949 -3.335 0.00 0.00 +0.021 A ATOM 9 CL LIG 1 -2.110 0.815 -5.445 0.00 0.00 -0.083 Cl ATOM 10 C LIG 1 -0.054 0.681 -2.016 0.00 0.00 +0.012 A ATOM 11 N LIG 1 -2.740 -1.232 -0.706 0.00 0.00 -0.349 N ATOM 12 H LIG 1 -3.637 -1.693 -0.802 0.00 0.00 +0.166 HD BRANCH 2 13 ATOM 13 C LIG 1 -2.422 -1.909 1.664 0.00 0.00 +0.356 C ATOM 14 O LIG 1 -1.833 -1.881 2.735 0.00 0.00 -0.243 OA BRANCH 13 15 ATOM 15 O LIG 1 -3.593 -2.566 1.432 0.00 0.00 -0.460 OA BRANCH 15 17 ATOM 16 C LIG 1 -5.388 -3.962 2.164 0.00 0.00 +0.048 C ATOM 17 C LIG 1 -4.099 -3.275 2.571 0.00 0.00 +0.229 C ENDBRANCH 15 17 ENDBRANCH 13 15 ENDBRANCH 2 13 ENDBRANCH 1 3 BRANCH 1 18 ATOM 18 C LIG 1 1.029 1.073 1.052 0.00 0.00 +0.239 C ATOM 19 N LIG 1 0.194 2.181 1.011 0.00 0.00 -0.309 N ATOM 20 H LIG 1 -0.795 2.012 0.867 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 2.253 1.171 1.067 0.00 0.00 -0.273 OA BRANCH 19 22 ATOM 22 C LIG 1 0.649 3.579 0.928 0.00 0.00 +0.026 C ATOM 23 C LIG 1 1.514 3.951 2.143 0.00 0.00 +0.031 C ATOM 24 C LIG 1 1.427 3.835 -0.372 0.00 0.00 +0.031 C ATOM 25 C LIG 1 -0.598 4.483 0.932 0.00 0.00 +0.031 C ENDBRANCH 19 22 ENDBRANCH 1 18 BRANCH 1 26 ATOM 26 N LIG 1 1.188 -1.454 1.309 0.00 0.00 -0.284 N ATOM 27 C LIG 1 1.803 -1.699 2.524 0.00 0.00 +0.329 C ATOM 28 O LIG 1 2.591 -2.606 2.759 0.00 0.00 -0.279 OA BRANCH 26 29 ATOM 29 C LIG 1 1.521 -2.313 0.174 0.00 0.00 +0.143 C BRANCH 29 30 ATOM 30 C LIG 1 2.452 -1.705 -0.849 0.00 0.00 -0.029 A ATOM 31 C LIG 1 3.652 -1.083 -0.468 0.00 0.00 +0.026 A ATOM 32 C LIG 1 4.519 -0.544 -1.425 0.00 0.00 +0.060 A ATOM 33 CL LIG 1 5.961 0.226 -0.867 0.00 0.00 -0.082 Cl ATOM 34 C LIG 1 4.204 -0.646 -2.783 0.00 0.00 +0.059 A ATOM 35 CL LIG 1 5.217 0.000 -4.025 0.00 0.00 -0.082 Cl ATOM 36 C LIG 1 3.031 -1.294 -3.176 0.00 0.00 +0.022 A ATOM 37 C LIG 1 2.167 -1.827 -2.216 0.00 0.00 +0.007 A ENDBRANCH 29 30 ENDBRANCH 26 29 ENDBRANCH 1 26 TORSDOF 9