REMARK Name = BDB059487 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -0.200 0.624 3.624 0.00 0.00 -0.270 OA ATOM 2 C LIG 1 -0.524 -0.068 2.665 0.00 0.00 +0.244 C ATOM 3 N LIG 1 -1.834 -0.352 2.349 0.00 0.00 -0.309 N ATOM 4 H LIG 1 -2.059 -0.666 1.413 0.00 0.00 +0.149 HD ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 0.508 -0.606 1.737 0.00 0.00 +0.037 A ATOM 6 C LIG 1 1.727 0.074 1.630 0.00 0.00 +0.017 A ATOM 7 C LIG 1 2.734 -0.398 0.775 0.00 0.00 -0.040 A ATOM 8 C LIG 1 4.023 0.367 0.633 0.00 0.00 +0.054 C ATOM 9 C LIG 1 5.162 -0.532 0.160 0.00 0.00 +0.113 C ATOM 10 N LIG 1 4.782 -1.296 -1.029 0.00 0.00 -0.293 N ATOM 11 C LIG 1 3.570 -2.102 -0.929 0.00 0.00 +0.143 C ATOM 12 C LIG 1 5.654 -1.627 -2.063 0.00 0.00 +0.247 C ATOM 13 O LIG 1 5.388 -2.422 -2.960 0.00 0.00 -0.270 OA ATOM 14 C LIG 1 2.516 -1.556 0.009 0.00 0.00 -0.027 A ATOM 15 C LIG 1 1.296 -2.241 0.136 0.00 0.00 +0.006 A ATOM 16 C LIG 1 0.300 -1.773 0.996 0.00 0.00 +0.013 A BRANCH 12 17 ATOM 17 C LIG 1 6.979 -0.985 -2.097 0.00 0.00 +0.037 A ATOM 18 C LIG 1 8.037 -1.544 -1.373 0.00 0.00 +0.014 A ATOM 19 C LIG 1 9.292 -0.934 -1.415 0.00 0.00 +0.016 A ATOM 20 C LIG 1 9.477 0.217 -2.186 0.00 0.00 +0.018 A ATOM 21 BR LIG 1 11.179 1.039 -2.243 0.00 0.00 -0.050 Br ATOM 22 C LIG 1 8.422 0.764 -2.920 0.00 0.00 +0.016 A ATOM 23 C LIG 1 7.165 0.159 -2.880 0.00 0.00 +0.014 A ENDBRANCH 12 17 ENDBRANCH 2 5 BRANCH 3 24 ATOM 24 C LIG 1 -2.932 0.218 3.104 0.00 0.00 +0.137 C BRANCH 24 25 ATOM 25 C LIG 1 -3.165 1.719 2.852 0.00 0.00 +0.145 C BRANCH 25 26 ATOM 26 O LIG 1 -4.341 2.159 3.549 0.00 0.00 -0.389 OA ATOM 27 H LIG 1 -4.168 2.029 4.498 0.00 0.00 +0.210 HD ENDBRANCH 25 26 BRANCH 25 28 ATOM 28 C LIG 1 -3.268 2.100 1.353 0.00 0.00 +0.117 C BRANCH 28 29 ATOM 29 N LIG 1 -4.094 1.215 0.499 0.00 0.00 -0.295 NA ATOM 30 C LIG 1 -5.522 1.290 0.881 0.00 0.00 +0.120 C ATOM 31 C LIG 1 -6.446 0.565 -0.080 0.00 0.00 -0.030 A ATOM 32 C LIG 1 -6.040 0.267 -1.392 0.00 0.00 -0.042 A ATOM 33 C LIG 1 -6.924 -0.379 -2.266 0.00 0.00 +0.004 A ATOM 34 C LIG 1 -8.214 -0.705 -1.849 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -8.628 -0.393 -0.556 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -4.635 0.586 -1.832 0.00 0.00 +0.051 C ATOM 37 C LIG 1 -7.750 0.241 0.324 0.00 0.00 +0.005 A ATOM 38 C LIG 1 -3.954 1.609 -0.915 0.00 0.00 +0.089 C ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 24 25 ENDBRANCH 3 24 TORSDOF 7