REMARK Name = BDB047018 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.779 1.437 0.141 0.00 0.00 -0.043 A ATOM 2 C LIG 1 3.626 2.316 -0.936 0.00 0.00 +0.007 A ATOM 3 C LIG 1 2.366 2.529 -1.501 0.00 0.00 +0.046 A ATOM 4 C LIG 1 1.237 1.877 -1.002 0.00 0.00 +0.121 A ATOM 5 C LIG 1 1.382 1.008 0.078 0.00 0.00 +0.046 A ATOM 6 C LIG 1 2.643 0.791 0.646 0.00 0.00 +0.007 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 5.139 1.195 0.754 0.00 0.00 +0.094 C BRANCH 7 8 ATOM 8 C LIG 1 6.025 0.076 0.129 0.00 0.00 +0.207 C ATOM 9 C LIG 1 5.302 -1.280 0.220 0.00 0.00 +0.068 C BRANCH 8 10 ATOM 10 C LIG 1 6.322 0.499 -1.327 0.00 0.00 +0.349 C ATOM 11 O LIG 1 6.895 1.521 -1.680 0.00 0.00 -0.246 OA BRANCH 10 12 ATOM 12 O LIG 1 5.875 -0.360 -2.266 0.00 0.00 -0.478 OA ATOM 13 H LIG 1 6.141 0.054 -3.113 0.00 0.00 +0.295 HD ENDBRANCH 10 12 ENDBRANCH 8 10 BRANCH 8 14 ATOM 14 O LIG 1 7.194 0.061 0.989 0.00 0.00 -0.474 OA BRANCH 14 19 ATOM 15 C LIG 1 11.720 -2.903 -0.689 0.00 0.00 +0.044 C ATOM 16 C LIG 1 10.504 -2.129 -0.275 0.00 0.00 -0.050 A ATOM 17 C LIG 1 10.360 -0.786 -0.643 0.00 0.00 +0.007 A ATOM 18 C LIG 1 9.244 -0.055 -0.229 0.00 0.00 +0.046 A ATOM 19 C LIG 1 8.256 -0.669 0.536 0.00 0.00 +0.122 A ATOM 20 C LIG 1 8.418 -1.986 0.958 0.00 0.00 +0.046 A ATOM 21 C LIG 1 9.534 -2.718 0.546 0.00 0.00 +0.007 A ENDBRANCH 14 19 ENDBRANCH 8 14 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 4 22 ATOM 22 O LIG 1 0.074 2.187 -1.649 0.00 0.00 -0.492 OA BRANCH 22 23 ATOM 23 C LIG 1 -1.144 1.586 -1.199 0.00 0.00 +0.235 C BRANCH 23 24 ATOM 24 C LIG 1 -1.756 2.390 -0.053 0.00 0.00 +0.100 C BRANCH 24 25 ATOM 25 C LIG 1 -2.923 1.702 0.552 0.00 0.00 +0.086 A ATOM 26 C LIG 1 -3.076 1.186 1.821 0.00 0.00 +0.126 A ATOM 27 C LIG 1 -2.223 1.108 3.019 0.00 0.00 +0.088 C ATOM 28 O LIG 1 -4.325 0.641 1.904 0.00 0.00 -0.440 OA ATOM 29 C LIG 1 -4.877 0.861 0.668 0.00 0.00 +0.228 A ATOM 30 N LIG 1 -4.073 1.486 -0.172 0.00 0.00 -0.214 NA BRANCH 29 31 ATOM 31 C LIG 1 -6.241 0.381 0.458 0.00 0.00 +0.037 A ATOM 32 C LIG 1 -6.866 0.590 -0.778 0.00 0.00 +0.014 A ATOM 33 C LIG 1 -8.173 0.142 -1.008 0.00 0.00 +0.009 A ATOM 34 C LIG 1 -8.894 -0.528 -0.009 0.00 0.00 -0.018 A ATOM 35 C LIG 1 -8.264 -0.736 1.228 0.00 0.00 +0.009 A ATOM 36 C LIG 1 -6.957 -0.287 1.459 0.00 0.00 +0.014 A BRANCH 34 37 ATOM 37 C LIG 1 -10.268 -0.999 -0.250 0.00 0.00 -0.018 A ATOM 38 C LIG 1 -11.266 -0.119 -0.702 0.00 0.00 +0.008 A ATOM 39 C LIG 1 -12.570 -0.565 -0.930 0.00 0.00 +0.001 A ATOM 40 C LIG 1 -12.899 -1.901 -0.712 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -11.925 -2.790 -0.265 0.00 0.00 +0.001 A ATOM 42 C LIG 1 -10.621 -2.342 -0.035 0.00 0.00 +0.008 A ENDBRANCH 34 37 ENDBRANCH 29 31 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 4 22 TORSDOF 12