REMARK Name = BDB012257 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -2.293 -1.514 2.614 0.00 0.00 -0.276 OA ATOM 2 C LIG 1 -2.098 -0.730 1.692 0.00 0.00 +0.214 C ATOM 3 N LIG 1 -0.988 0.085 1.605 0.00 0.00 -0.312 N ATOM 4 H LIG 1 -0.866 0.646 0.772 0.00 0.00 +0.149 HD ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 0.065 0.059 2.616 0.00 0.00 +0.073 C ATOM 6 C LIG 1 0.859 1.368 2.596 0.00 0.00 +0.023 C ATOM 7 C LIG 1 1.676 1.562 1.313 0.00 0.00 +0.015 C ATOM 8 C LIG 1 2.152 0.243 0.679 0.00 0.00 +0.077 C ATOM 9 C LIG 1 2.310 -0.854 1.733 0.00 0.00 +0.015 C ATOM 10 C LIG 1 0.987 -1.163 2.442 0.00 0.00 +0.023 C BRANCH 8 11 ATOM 11 C LIG 1 3.402 0.446 -0.103 0.00 0.00 +0.221 A ATOM 12 O LIG 1 4.554 0.698 0.590 0.00 0.00 -0.420 OA ATOM 13 C LIG 1 5.462 0.865 -0.423 0.00 0.00 +0.250 A ATOM 14 N LIG 1 4.920 0.690 -1.613 0.00 0.00 -0.107 NA ATOM 15 N LIG 1 3.580 0.433 -1.405 0.00 0.00 -0.112 NA BRANCH 13 16 ATOM 16 C LIG 1 6.853 1.111 -0.064 0.00 0.00 +0.057 A ATOM 17 C LIG 1 7.270 1.809 1.082 0.00 0.00 +0.053 A ATOM 18 CL LIG 1 6.171 2.535 2.208 0.00 0.00 -0.083 Cl ATOM 19 C LIG 1 8.636 1.987 1.348 0.00 0.00 +0.021 A ATOM 20 C LIG 1 9.599 1.483 0.476 0.00 0.00 +0.001 A ATOM 21 C LIG 1 9.204 0.804 -0.671 0.00 0.00 +0.001 A ATOM 22 C LIG 1 7.845 0.624 -0.939 0.00 0.00 +0.015 A ENDBRANCH 13 16 ENDBRANCH 8 11 ENDBRANCH 3 5 BRANCH 2 23 ATOM 23 C LIG 1 -3.033 -0.580 0.513 0.00 0.00 +0.103 C BRANCH 23 24 ATOM 24 C LIG 1 -4.337 -1.337 0.727 0.00 0.00 +0.083 C BRANCH 24 25 ATOM 25 C LIG 1 -5.150 -1.308 -0.540 0.00 0.00 +0.111 A ATOM 26 N LIG 1 -5.004 -2.384 -1.373 0.00 0.00 -0.310 N ATOM 27 H LIG 1 -4.418 -3.167 -1.119 0.00 0.00 +0.170 HD ATOM 28 C LIG 1 -5.663 -2.502 -2.570 0.00 0.00 +0.259 A ATOM 29 O LIG 1 -5.528 -3.482 -3.293 0.00 0.00 -0.267 OA ATOM 30 C LIG 1 -6.540 -1.374 -2.927 0.00 0.00 +0.065 A ATOM 31 C LIG 1 -6.619 -0.311 -2.022 0.00 0.00 +0.078 A ATOM 32 C LIG 1 -7.444 0.770 -2.336 0.00 0.00 +0.028 A ATOM 33 C LIG 1 -8.173 0.786 -3.530 0.00 0.00 +0.002 A ATOM 34 C LIG 1 -8.083 -0.283 -4.422 0.00 0.00 +0.001 A ATOM 35 C LIG 1 -7.263 -1.371 -4.123 0.00 0.00 +0.015 A ATOM 36 N LIG 1 -5.901 -0.291 -0.814 0.00 0.00 -0.234 NA ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 2 23 TORSDOF 6