REMARK Name = BDB019353 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.986 -1.861 -0.490 0.00 0.00 +0.237 C ATOM 2 N LIG 1 -0.069 -1.143 -1.225 0.00 0.00 -0.286 N ATOM 3 C LIG 1 1.347 -1.223 -0.862 0.00 0.00 +0.164 C ATOM 4 C LIG 1 2.087 -0.732 -2.100 0.00 0.00 +0.065 C ATOM 5 C LIG 1 1.140 0.327 -2.661 0.00 0.00 +0.134 C ATOM 6 C LIG 1 -0.245 -0.268 -2.376 0.00 0.00 +0.140 C ATOM 7 O LIG 1 -0.580 -2.558 0.451 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 1.664 -0.290 0.327 0.00 0.00 +0.234 C ATOM 9 N LIG 1 2.740 -0.697 1.087 0.00 0.00 -0.307 N ATOM 10 H LIG 1 3.274 -1.502 0.789 0.00 0.00 +0.149 HD ATOM 11 O LIG 1 1.061 0.766 0.520 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 3.307 0.139 2.131 0.00 0.00 +0.100 C ATOM 13 C LIG 1 3.672 -0.711 3.348 0.00 0.00 +0.033 C BRANCH 12 14 ATOM 14 C LIG 1 4.471 0.929 1.554 0.00 0.00 -0.027 A ATOM 15 C LIG 1 4.236 2.223 1.054 0.00 0.00 +0.006 A ATOM 16 C LIG 1 5.269 2.973 0.486 0.00 0.00 +0.015 A ATOM 17 C LIG 1 6.548 2.431 0.405 0.00 0.00 +0.018 A ATOM 18 BR LIG 1 7.949 3.441 -0.364 0.00 0.00 -0.050 Br ATOM 19 C LIG 1 6.801 1.147 0.880 0.00 0.00 +0.015 A ATOM 20 C LIG 1 5.766 0.397 1.446 0.00 0.00 +0.006 A ENDBRANCH 12 14 ENDBRANCH 9 12 ENDBRANCH 3 8 BRANCH 5 21 ATOM 21 O LIG 1 1.381 0.506 -4.046 0.00 0.00 -0.390 OA ATOM 22 H LIG 1 0.845 1.261 -4.345 0.00 0.00 +0.210 HD ENDBRANCH 5 21 BRANCH 1 23 ATOM 23 C LIG 1 -2.520 -1.726 -0.717 0.00 0.00 +0.165 C BRANCH 23 24 ATOM 24 N LIG 1 -3.069 -0.658 0.127 0.00 0.00 -0.281 N ATOM 25 C LIG 1 -4.073 -0.865 1.062 0.00 0.00 +0.248 C ATOM 26 O LIG 1 -4.689 -1.886 1.299 0.00 0.00 -0.270 OA ATOM 27 C LIG 1 -4.301 0.420 1.730 0.00 0.00 +0.042 A ATOM 28 C LIG 1 -3.422 1.355 1.187 0.00 0.00 -0.018 A ATOM 29 C LIG 1 -3.424 2.661 1.641 0.00 0.00 +0.006 A ATOM 30 C LIG 1 -4.332 3.007 2.649 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -5.217 2.053 3.187 0.00 0.00 +0.001 A ATOM 32 C LIG 1 -5.207 0.736 2.725 0.00 0.00 +0.013 A ATOM 33 C LIG 1 -2.574 0.709 0.142 0.00 0.00 +0.144 C ENDBRANCH 23 24 BRANCH 23 35 ATOM 34 C LIG 1 -2.576 -2.933 -2.951 0.00 0.00 +0.009 C ATOM 35 C LIG 1 -3.062 -1.708 -2.166 0.00 0.00 +0.012 C ATOM 36 C LIG 1 -4.598 -1.691 -2.201 0.00 0.00 +0.009 C ENDBRANCH 23 35 ENDBRANCH 1 23 TORSDOF 7