REMARK Name = BDB046671 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.257 0.667 0.176 0.00 0.00 -0.043 A ATOM 2 C LIG 1 -0.733 0.744 1.472 0.00 0.00 +0.007 A ATOM 3 C LIG 1 0.473 0.114 1.800 0.00 0.00 +0.046 A ATOM 4 C LIG 1 1.179 -0.596 0.831 0.00 0.00 +0.121 A ATOM 5 C LIG 1 0.668 -0.668 -0.466 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -0.535 -0.039 -0.794 0.00 0.00 +0.007 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 -2.565 1.342 -0.178 0.00 0.00 +0.094 C BRANCH 7 8 ATOM 8 C LIG 1 -3.885 0.531 0.037 0.00 0.00 +0.210 C BRANCH 8 9 ATOM 9 C LIG 1 -4.080 0.251 1.558 0.00 0.00 +0.349 C ATOM 10 O LIG 1 -4.459 -0.791 2.074 0.00 0.00 -0.246 OA BRANCH 9 11 ATOM 11 O LIG 1 -3.843 1.317 2.356 0.00 0.00 -0.478 OA ATOM 12 H LIG 1 -4.116 1.004 3.243 0.00 0.00 +0.295 HD ENDBRANCH 9 11 ENDBRANCH 8 9 BRANCH 8 13 ATOM 13 C LIG 1 -3.774 -0.839 -0.704 0.00 0.00 +0.060 C BRANCH 13 14 ATOM 14 C LIG 1 -5.078 -1.637 -0.892 0.00 0.00 +0.004 C BRANCH 14 16 ATOM 15 C LIG 1 -5.300 -1.325 -3.426 0.00 0.00 +0.004 C ATOM 16 C LIG 1 -5.976 -1.231 -2.067 0.00 0.00 -0.003 C ENDBRANCH 14 16 ENDBRANCH 13 14 ENDBRANCH 8 13 BRANCH 8 17 ATOM 17 O LIG 1 -4.916 1.266 -0.655 0.00 0.00 -0.474 OA BRANCH 17 18 ATOM 18 C LIG 1 -5.706 2.062 0.120 0.00 0.00 +0.122 A ATOM 19 C LIG 1 -6.846 1.533 0.724 0.00 0.00 +0.046 A ATOM 20 C LIG 1 -7.675 2.361 1.480 0.00 0.00 +0.004 A ATOM 21 C LIG 1 -7.373 3.718 1.611 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -6.248 4.248 0.977 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -5.418 3.421 0.221 0.00 0.00 +0.046 A ENDBRANCH 17 18 ENDBRANCH 8 17 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 4 24 ATOM 24 O LIG 1 2.360 -1.258 1.015 0.00 0.00 -0.492 OA BRANCH 24 25 ATOM 25 C LIG 1 2.985 -1.140 2.293 0.00 0.00 +0.235 C BRANCH 25 26 ATOM 26 C LIG 1 4.310 -1.904 2.283 0.00 0.00 +0.100 C BRANCH 26 27 ATOM 27 C LIG 1 5.363 -1.258 1.451 0.00 0.00 +0.086 A ATOM 28 C LIG 1 6.017 -0.056 1.625 0.00 0.00 +0.126 A ATOM 29 C LIG 1 5.956 1.034 2.612 0.00 0.00 +0.088 C ATOM 30 O LIG 1 6.907 0.091 0.599 0.00 0.00 -0.440 OA ATOM 31 C LIG 1 6.758 -1.048 -0.149 0.00 0.00 +0.228 A ATOM 32 N LIG 1 5.858 -1.887 0.329 0.00 0.00 -0.214 NA BRANCH 31 33 ATOM 33 C LIG 1 7.598 -1.175 -1.337 0.00 0.00 +0.037 A ATOM 34 C LIG 1 8.524 -0.186 -1.703 0.00 0.00 +0.013 A ATOM 35 C LIG 1 9.315 -0.335 -2.846 0.00 0.00 +0.001 A ATOM 36 C LIG 1 9.191 -1.475 -3.637 0.00 0.00 +0.000 A ATOM 37 C LIG 1 8.277 -2.466 -3.288 0.00 0.00 +0.001 A ATOM 38 C LIG 1 7.486 -2.316 -2.146 0.00 0.00 +0.013 A ENDBRANCH 31 33 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 4 24 TORSDOF 14