REMARK Name = BDB045736 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.904 0.665 -2.670 0.00 0.00 +0.235 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 2.379 0.289 -2.823 0.00 0.00 +0.100 C BRANCH 2 5 ATOM 3 C LIG 1 3.336 3.225 -1.442 0.00 0.00 +0.088 C ATOM 4 C LIG 1 3.568 1.815 -1.086 0.00 0.00 +0.126 A ATOM 5 C LIG 1 3.194 0.597 -1.615 0.00 0.00 +0.086 A ATOM 6 N LIG 1 3.729 -0.415 -0.848 0.00 0.00 -0.214 NA ATOM 7 C LIG 1 4.376 0.210 0.117 0.00 0.00 +0.228 A ATOM 8 O LIG 1 4.320 1.577 0.029 0.00 0.00 -0.440 OA BRANCH 7 9 ATOM 9 C LIG 1 5.128 -0.351 1.237 0.00 0.00 +0.037 A ATOM 10 C LIG 1 5.217 -1.745 1.381 0.00 0.00 +0.014 A ATOM 11 C LIG 1 5.929 -2.314 2.442 0.00 0.00 +0.016 A ATOM 12 C LIG 1 6.560 -1.489 3.369 0.00 0.00 +0.018 A ATOM 13 BR LIG 1 7.524 -2.253 4.804 0.00 0.00 -0.050 Br ATOM 14 C LIG 1 6.485 -0.103 3.245 0.00 0.00 +0.016 A ATOM 15 C LIG 1 5.772 0.462 2.183 0.00 0.00 +0.014 A ENDBRANCH 7 9 ENDBRANCH 2 5 ENDBRANCH 1 2 BRANCH 1 16 ATOM 16 O LIG 1 0.280 -0.235 -1.752 0.00 0.00 -0.492 OA BRANCH 16 17 ATOM 17 C LIG 1 -1.029 -0.007 -1.443 0.00 0.00 +0.121 A ATOM 18 C LIG 1 -1.860 0.945 -2.023 0.00 0.00 +0.049 A ATOM 19 C LIG 1 -3.190 1.060 -1.602 0.00 0.00 +0.049 A ATOM 20 C LIG 1 -3.713 0.231 -0.602 0.00 0.00 +0.122 A ATOM 21 C LIG 1 -2.880 -0.721 -0.029 0.00 0.00 +0.049 A ATOM 22 C LIG 1 -1.548 -0.838 -0.449 0.00 0.00 +0.049 A BRANCH 20 23 ATOM 23 O LIG 1 -5.019 0.477 -0.315 0.00 0.00 -0.475 OA BRANCH 23 24 ATOM 24 C LIG 1 -5.790 -0.230 0.679 0.00 0.00 +0.200 C ATOM 25 C LIG 1 -6.007 -1.702 0.322 0.00 0.00 +0.067 C ATOM 26 C LIG 1 -5.281 0.010 2.103 0.00 0.00 +0.067 C BRANCH 24 27 ATOM 27 C LIG 1 -7.187 0.433 0.611 0.00 0.00 +0.348 C ATOM 28 O LIG 1 -8.143 0.118 1.307 0.00 0.00 -0.247 OA BRANCH 27 29 ATOM 29 O LIG 1 -7.273 1.425 -0.313 0.00 0.00 -0.478 OA ATOM 30 H LIG 1 -6.402 1.517 -0.759 0.00 0.00 +0.295 HD ENDBRANCH 27 29 ENDBRANCH 24 27 ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 16 17 ENDBRANCH 1 16 TORSDOF 9