REMARK Name = BDB038616 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.772 -0.815 -0.689 0.00 0.00 -0.012 A ATOM 2 C LIG 1 -0.502 -0.253 -0.863 0.00 0.00 +0.052 A ATOM 3 C LIG 1 0.590 -0.800 -0.204 0.00 0.00 +0.129 A ATOM 4 N LIG 1 0.461 -1.876 0.605 0.00 0.00 -0.236 NA ATOM 5 C LIG 1 -0.758 -2.440 0.786 0.00 0.00 +0.047 A ATOM 6 C LIG 1 -1.880 -1.936 0.138 0.00 0.00 +0.032 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 1.883 -0.263 -0.327 0.00 0.00 -0.248 N ATOM 8 C LIG 1 2.279 0.850 -1.052 0.00 0.00 +0.253 C ATOM 9 O LIG 1 1.637 1.621 -1.741 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 3.727 0.990 -0.847 0.00 0.00 +0.043 A ATOM 11 C LIG 1 4.155 -0.034 -0.007 0.00 0.00 -0.004 A ATOM 12 C LIG 1 5.487 -0.115 0.349 0.00 0.00 +0.024 A ATOM 13 C LIG 1 6.377 0.844 -0.149 0.00 0.00 +0.021 A ATOM 14 C LIG 1 5.936 1.880 -1.006 0.00 0.00 -0.020 A ATOM 15 BR LIG 1 6.118 -1.473 1.496 0.00 0.00 -0.050 Br ATOM 16 C LIG 1 4.582 1.953 -1.357 0.00 0.00 +0.019 A ATOM 17 C LIG 1 2.995 -0.891 0.371 0.00 0.00 +0.152 C BRANCH 14 18 ATOM 18 C LIG 1 6.915 2.908 -1.506 0.00 0.00 +0.191 C BRANCH 18 19 ATOM 19 O LIG 1 7.297 3.733 -0.412 0.00 0.00 -0.390 OA ATOM 20 H LIG 1 7.912 4.399 -0.763 0.00 0.00 +0.210 HD ENDBRANCH 18 19 ENDBRANCH 14 18 ENDBRANCH 3 7 BRANCH 1 22 ATOM 21 C LIG 1 -4.089 0.225 -0.629 0.00 0.00 +0.028 A ATOM 22 C LIG 1 -2.958 -0.234 -1.349 0.00 0.00 -0.007 A ATOM 23 C LIG 1 -2.987 -0.149 -2.755 0.00 0.00 +0.010 A ATOM 24 C LIG 1 -4.101 0.357 -3.431 0.00 0.00 +0.019 A ATOM 25 C LIG 1 -5.220 0.783 -2.715 0.00 0.00 +0.052 A ATOM 26 C LIG 1 -5.213 0.713 -1.319 0.00 0.00 +0.031 A BRANCH 21 29 ATOM 27 C LIG 1 -2.491 2.029 1.374 0.00 0.00 +0.152 C ATOM 28 N LIG 1 -3.421 0.979 1.692 0.00 0.00 -0.317 N ATOM 29 C LIG 1 -4.151 0.197 0.831 0.00 0.00 +0.164 A ATOM 30 N LIG 1 -4.932 -0.588 1.551 0.00 0.00 -0.129 NA ATOM 31 N LIG 1 -4.684 -0.347 2.882 0.00 0.00 -0.138 NA ATOM 32 C LIG 1 -3.776 0.596 2.950 0.00 0.00 +0.225 A ENDBRANCH 21 29 BRANCH 25 33 ATOM 33 C LIG 1 -6.368 1.294 -3.406 0.00 0.00 +0.099 C ATOM 34 N LIG 1 -7.292 1.715 -3.967 0.00 0.00 -0.191 NA ENDBRANCH 25 33 ENDBRANCH 1 22 BRANCH 5 35 ATOM 35 C LIG 1 -0.869 -3.633 1.704 0.00 0.00 +0.038 C ATOM 36 C LIG 1 -1.760 -3.574 2.926 0.00 0.00 +0.010 C ATOM 37 C LIG 1 -0.270 -3.568 3.092 0.00 0.00 +0.010 C ENDBRANCH 5 35 TORSDOF 7