REMARK Name = BDB048712 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.474 -1.164 -0.085 0.00 0.00 +0.117 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.670 -2.157 -1.223 0.00 0.00 -0.029 A ATOM 3 C LIG 1 0.852 -2.087 -2.363 0.00 0.00 +0.006 A ATOM 4 C LIG 1 1.018 -2.989 -3.417 0.00 0.00 +0.015 A ATOM 5 C LIG 1 2.006 -3.968 -3.341 0.00 0.00 +0.018 A ATOM 6 BR LIG 1 2.229 -5.188 -4.767 0.00 0.00 -0.050 Br ATOM 7 C LIG 1 2.831 -4.052 -2.223 0.00 0.00 +0.015 A ATOM 8 C LIG 1 2.665 -3.150 -1.170 0.00 0.00 +0.006 A ENDBRANCH 1 2 BRANCH 1 10 ATOM 9 C LIG 1 -0.034 -2.172 1.724 0.00 0.00 +0.011 C ATOM 10 C LIG 1 1.177 -1.854 1.230 0.00 0.00 -0.007 C BRANCH 9 11 ATOM 11 C LIG 1 -1.369 -1.985 1.065 0.00 0.00 +0.256 C BRANCH 11 12 ATOM 12 O LIG 1 -2.101 -1.050 1.851 0.00 0.00 -0.488 OA BRANCH 12 18 ATOM 13 C LIG 1 -6.009 -1.438 -1.213 0.00 0.00 +0.047 C ATOM 14 C LIG 1 -5.311 -0.827 -0.027 0.00 0.00 -0.005 A ATOM 15 C LIG 1 -5.938 0.177 0.733 0.00 0.00 +0.124 A ATOM 16 C LIG 1 -5.268 0.722 1.829 0.00 0.00 +0.049 A ATOM 17 C LIG 1 -3.984 0.277 2.163 0.00 0.00 +0.049 A ATOM 18 C LIG 1 -3.352 -0.713 1.412 0.00 0.00 +0.121 A ATOM 19 C LIG 1 -4.019 -1.265 0.320 0.00 0.00 +0.052 A BRANCH 15 20 ATOM 20 O LIG 1 -7.192 0.534 0.314 0.00 0.00 -0.481 OA BRANCH 20 21 ATOM 21 C LIG 1 -7.847 1.609 0.968 0.00 0.00 +0.349 C BRANCH 21 22 ATOM 22 C LIG 1 -7.302 2.993 0.660 0.00 0.00 +0.343 C ATOM 23 O LIG 1 -7.104 3.880 1.476 0.00 0.00 -0.247 OA BRANCH 22 24 ATOM 24 O LIG 1 -7.072 3.207 -0.651 0.00 0.00 -0.478 OA ATOM 25 H LIG 1 -6.715 4.118 -0.693 0.00 0.00 +0.295 HD ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 15 20 ENDBRANCH 12 18 ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 1 10 BRANCH 1 26 ATOM 26 C LIG 1 2.655 -0.290 0.076 0.00 0.00 -0.085 C ATOM 27 C LIG 1 3.616 0.420 0.199 0.00 0.00 -0.065 C BRANCH 27 28 ATOM 28 C LIG 1 4.764 1.260 0.343 0.00 0.00 +0.025 A ATOM 29 C LIG 1 5.775 1.230 -0.619 0.00 0.00 +0.017 A ATOM 30 C LIG 1 6.898 2.050 -0.480 0.00 0.00 +0.007 A ATOM 31 C LIG 1 7.024 2.900 0.628 0.00 0.00 -0.022 A ATOM 32 C LIG 1 5.998 2.933 1.581 0.00 0.00 +0.007 A ATOM 33 C LIG 1 4.875 2.113 1.442 0.00 0.00 +0.017 A BRANCH 31 34 ATOM 34 C LIG 1 8.217 3.808 0.762 0.00 0.00 +0.191 C BRANCH 34 35 ATOM 35 O LIG 1 7.956 5.070 0.163 0.00 0.00 -0.390 OA ATOM 36 H LIG 1 7.068 5.034 -0.234 0.00 0.00 +0.210 HD ENDBRANCH 34 35 ENDBRANCH 31 34 ENDBRANCH 27 28 ENDBRANCH 1 26 TORSDOF 13