REMARK Name = BDB003602 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.251 -0.805 -0.179 0.00 0.00 +0.091 A ATOM 2 C LIG 1 1.893 0.520 0.215 0.00 0.00 +0.060 A ATOM 3 C LIG 1 0.499 0.675 0.059 0.00 0.00 +0.064 A ATOM 4 C LIG 1 -0.137 1.968 0.208 0.00 0.00 +0.016 A ATOM 5 C LIG 1 0.695 3.016 0.718 0.00 0.00 +0.069 A ATOM 6 C LIG 1 2.058 2.836 0.926 0.00 0.00 +0.174 A ATOM 7 BR LIG 1 0.006 4.759 1.137 0.00 0.00 -0.046 Br ATOM 8 N LIG 1 0.018 -0.604 -0.289 0.00 0.00 -0.312 N ATOM 9 C LIG 1 2.660 1.621 0.639 0.00 0.00 +0.170 A ATOM 10 C LIG 1 1.085 -1.457 -0.547 0.00 0.00 +0.036 A ATOM 11 C LIG 1 0.936 -2.878 -0.994 0.00 0.00 +0.065 C ENDROOT BRANCH 8 12 ATOM 12 C LIG 1 -1.333 -1.043 -0.242 0.00 0.00 +0.047 A ATOM 13 C LIG 1 -2.058 -0.892 0.940 0.00 0.00 +0.026 A ATOM 14 C LIG 1 -3.377 -1.348 1.006 0.00 0.00 +0.005 A ATOM 15 C LIG 1 -3.976 -1.959 -0.103 0.00 0.00 -0.050 A ATOM 16 C LIG 1 -5.380 -2.481 -0.012 0.00 0.00 +0.044 C ATOM 17 C LIG 1 -3.227 -2.138 -1.273 0.00 0.00 +0.005 A ATOM 18 C LIG 1 -1.909 -1.682 -1.346 0.00 0.00 +0.026 A ENDBRANCH 8 12 BRANCH 1 19 ATOM 19 C LIG 1 3.581 -1.405 -0.209 0.00 0.00 +0.342 C ATOM 20 O LIG 1 4.005 -2.042 -1.168 0.00 0.00 -0.245 OA BRANCH 19 21 ATOM 21 O LIG 1 4.246 -1.252 0.971 0.00 0.00 -0.461 OA BRANCH 21 23 ATOM 22 C LIG 1 6.589 -0.884 0.476 0.00 0.00 +0.048 C ATOM 23 C LIG 1 5.551 -1.838 1.035 0.00 0.00 +0.229 C ENDBRANCH 21 23 ENDBRANCH 19 21 ENDBRANCH 1 19 BRANCH 6 24 ATOM 24 O LIG 1 2.888 3.835 1.379 0.00 0.00 -0.503 OA ATOM 25 H LIG 1 2.324 4.609 1.565 0.00 0.00 +0.292 HD ENDBRANCH 6 24 BRANCH 9 26 ATOM 26 O LIG 1 4.030 1.536 0.765 0.00 0.00 -0.503 OA ATOM 27 H LIG 1 4.305 2.415 1.093 0.00 0.00 +0.292 HD ENDBRANCH 9 26 BRANCH 4 28 ATOM 28 C LIG 1 -1.598 2.313 -0.164 0.00 0.00 +0.196 C BRANCH 28 29 ATOM 29 C LIG 1 -2.526 2.325 1.049 0.00 0.00 +0.148 C ATOM 30 O LIG 1 -2.172 1.933 2.165 0.00 0.00 -0.296 OA ATOM 31 C LIG 1 -3.906 2.915 0.887 0.00 0.00 +0.087 C ENDBRANCH 28 29 BRANCH 28 32 ATOM 32 C LIG 1 -2.102 1.644 -1.420 0.00 0.00 +0.320 C ATOM 33 O LIG 1 -1.438 1.389 -2.415 0.00 0.00 -0.250 OA BRANCH 32 34 ATOM 34 O LIG 1 -3.424 1.398 -1.445 0.00 0.00 -0.480 OA ATOM 35 H LIG 1 -3.560 0.914 -2.288 0.00 0.00 +0.295 HD ENDBRANCH 32 34 ENDBRANCH 28 32 ENDBRANCH 4 28 TORSDOF 10