REMARK Name = BDB048436 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.585 -1.660 -1.730 0.00 0.00 +0.121 A ATOM 2 C LIG 1 1.159 -0.547 -1.006 0.00 0.00 +0.046 A ATOM 3 C LIG 1 -0.161 -0.094 -1.117 0.00 0.00 +0.008 A ATOM 4 C LIG 1 -1.076 -0.749 -1.952 0.00 0.00 -0.033 A ATOM 5 C LIG 1 -0.640 -1.862 -2.682 0.00 0.00 +0.008 A ATOM 6 C LIG 1 0.677 -2.311 -2.569 0.00 0.00 +0.046 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 2.838 -2.206 -1.723 0.00 0.00 -0.492 OA BRANCH 7 8 ATOM 8 C LIG 1 3.828 -1.642 -0.859 0.00 0.00 +0.235 C BRANCH 8 9 ATOM 9 C LIG 1 4.552 -0.485 -1.544 0.00 0.00 +0.100 C BRANCH 9 12 ATOM 10 C LIG 1 4.393 2.568 -0.107 0.00 0.00 +0.088 C ATOM 11 C LIG 1 5.373 1.471 -0.054 0.00 0.00 +0.126 A ATOM 12 C LIG 1 5.476 0.218 -0.621 0.00 0.00 +0.086 A ATOM 13 N LIG 1 6.637 -0.385 -0.192 0.00 0.00 -0.214 NA ATOM 14 C LIG 1 7.195 0.506 0.607 0.00 0.00 +0.228 A ATOM 15 O LIG 1 6.470 1.663 0.739 0.00 0.00 -0.440 OA BRANCH 14 16 ATOM 16 C LIG 1 8.446 0.420 1.356 0.00 0.00 +0.037 A ATOM 17 C LIG 1 8.893 1.464 2.180 0.00 0.00 +0.013 A ATOM 18 C LIG 1 10.095 1.353 2.886 0.00 0.00 +0.001 A ATOM 19 C LIG 1 10.864 0.196 2.777 0.00 0.00 +0.000 A ATOM 20 C LIG 1 10.434 -0.850 1.963 0.00 0.00 +0.001 A ATOM 21 C LIG 1 9.233 -0.737 1.258 0.00 0.00 +0.013 A ENDBRANCH 14 16 ENDBRANCH 9 12 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 4 22 ATOM 22 C LIG 1 -2.500 -0.249 -2.081 0.00 0.00 +0.120 C BRANCH 22 23 ATOM 23 N LIG 1 -3.507 -1.281 -1.788 0.00 0.00 -0.281 NA BRANCH 23 24 ATOM 24 C LIG 1 -4.834 -0.904 -2.315 0.00 0.00 +0.159 C BRANCH 24 25 ATOM 25 C LIG 1 -5.448 0.311 -1.704 0.00 0.00 +0.120 A ATOM 26 O LIG 1 -6.133 0.130 -0.539 0.00 0.00 -0.458 OA ATOM 27 C LIG 1 -6.599 1.351 -0.138 0.00 0.00 +0.137 A ATOM 28 C LIG 1 -6.234 2.306 -1.066 0.00 0.00 +0.050 A ATOM 29 C LIG 1 -5.495 1.639 -2.073 0.00 0.00 +0.046 A BRANCH 27 30 ATOM 30 C LIG 1 -7.354 1.353 1.113 0.00 0.00 +0.036 A ATOM 31 C LIG 1 -7.261 2.373 2.077 0.00 0.00 +0.052 A ATOM 32 CL LIG 1 -6.185 3.721 1.921 0.00 0.00 -0.083 Cl ATOM 33 C LIG 1 -8.029 2.317 3.249 0.00 0.00 +0.021 A ATOM 34 C LIG 1 -8.894 1.249 3.478 0.00 0.00 +0.001 A ATOM 35 C LIG 1 -8.992 0.228 2.539 0.00 0.00 +0.001 A ATOM 36 C LIG 1 -8.229 0.280 1.370 0.00 0.00 +0.013 A ENDBRANCH 27 30 ENDBRANCH 24 25 ENDBRANCH 23 24 BRANCH 23 37 ATOM 37 C LIG 1 -3.523 -1.620 -0.344 0.00 0.00 +0.206 C BRANCH 37 38 ATOM 38 C LIG 1 -4.404 -2.820 -0.015 0.00 0.00 +0.319 C ATOM 39 O LIG 1 -4.917 -3.625 -0.775 0.00 0.00 -0.250 OA BRANCH 38 40 ATOM 40 O LIG 1 -4.569 -2.968 1.320 0.00 0.00 -0.480 OA ATOM 41 H LIG 1 -5.131 -3.768 1.389 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 23 37 ENDBRANCH 22 23 ENDBRANCH 4 22 TORSDOF 13