REMARK Name = BDB003678 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.111 -0.488 0.584 0.00 0.00 -0.344 N ATOM 2 C LIG 1 -1.815 0.584 -0.001 0.00 0.00 +0.050 A ATOM 3 C LIG 1 -1.194 1.698 -0.449 0.00 0.00 +0.036 A ATOM 4 C LIG 1 0.275 1.818 -0.345 0.00 0.00 +0.006 A ATOM 5 C LIG 1 0.988 0.687 0.260 0.00 0.00 +0.046 A ATOM 6 C LIG 1 2.458 0.681 0.447 0.00 0.00 +0.216 C ATOM 7 C LIG 1 3.195 1.979 0.164 0.00 0.00 +0.234 C ATOM 8 C LIG 1 2.438 2.998 -0.685 0.00 0.00 +0.221 C ATOM 9 O LIG 1 3.051 3.924 -1.229 0.00 0.00 -0.287 OA ATOM 10 C LIG 1 3.456 2.646 1.524 0.00 0.00 +0.073 C ATOM 11 O LIG 1 3.045 -0.319 0.866 0.00 0.00 -0.287 OA ATOM 12 C LIG 1 0.942 2.903 -0.800 0.00 0.00 +0.073 C ATOM 13 BR LIG 1 0.118 4.396 -1.612 0.00 0.00 -0.046 Br ATOM 14 C LIG 1 0.282 -0.381 0.678 0.00 0.00 +0.098 A ENDROOT BRANCH 2 15 ATOM 15 C LIG 1 -3.281 0.526 -0.141 0.00 0.00 -0.001 A ATOM 16 C LIG 1 -3.864 0.132 -1.349 0.00 0.00 +0.013 A ATOM 17 C LIG 1 -5.254 0.076 -1.472 0.00 0.00 +0.046 A ATOM 18 C LIG 1 -6.079 0.420 -0.397 0.00 0.00 +0.120 A ATOM 19 C LIG 1 -5.501 0.826 0.806 0.00 0.00 +0.046 A ATOM 20 C LIG 1 -4.108 0.882 0.932 0.00 0.00 +0.013 A BRANCH 18 21 ATOM 21 O LIG 1 -7.419 0.316 -0.651 0.00 0.00 -0.495 OA ATOM 22 C LIG 1 -8.304 0.685 0.399 0.00 0.00 +0.277 C ENDBRANCH 18 21 ENDBRANCH 2 15 BRANCH 1 23 ATOM 23 C LIG 1 -1.770 -1.743 1.008 0.00 0.00 +0.150 C BRANCH 23 24 ATOM 24 C LIG 1 -1.833 -2.761 -0.137 0.00 0.00 +0.181 C BRANCH 24 26 ATOM 25 C LIG 1 -4.008 -3.706 -0.017 0.00 0.00 +0.194 C ATOM 26 O LIG 1 -2.618 -3.905 0.216 0.00 0.00 -0.381 OA ENDBRANCH 24 26 ENDBRANCH 23 24 ENDBRANCH 1 23 BRANCH 7 27 ATOM 27 O LIG 1 4.495 1.701 -0.388 0.00 0.00 -0.442 OA BRANCH 27 28 ATOM 28 C LIG 1 4.478 1.111 -1.615 0.00 0.00 +0.309 C ATOM 29 O LIG 1 3.456 0.868 -2.243 0.00 0.00 -0.251 OA BRANCH 28 30 ATOM 30 C LIG 1 5.875 0.852 -2.119 0.00 0.00 +0.132 C BRANCH 30 31 ATOM 31 C LIG 1 6.750 0.157 -1.084 0.00 0.00 +0.132 C BRANCH 31 32 ATOM 32 C LIG 1 6.179 -1.187 -0.706 0.00 0.00 +0.307 C ATOM 33 O LIG 1 5.629 -1.946 -1.491 0.00 0.00 -0.251 OA BRANCH 32 34 ATOM 34 O LIG 1 6.392 -1.433 0.615 0.00 0.00 -0.468 OA ATOM 35 C LIG 1 5.825 -2.661 1.072 0.00 0.00 +0.280 C ENDBRANCH 32 34 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 27 28 ENDBRANCH 7 27 TORSDOF 11