REMARK Name = BDB056007 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.183 -0.625 0.204 0.00 0.00 +0.094 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 1.133 -0.476 1.673 0.00 0.00 -0.324 NA ATOM 3 H LIG 1 0.318 0.079 1.931 0.00 0.00 +0.119 HD ATOM 4 H LIG 1 0.945 -1.403 2.069 0.00 0.00 +0.119 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 -0.077 -1.396 -0.309 0.00 0.00 +0.133 C BRANCH 5 6 ATOM 6 O LIG 1 -0.218 -2.622 0.418 0.00 0.00 -0.390 OA ATOM 7 H LIG 1 0.493 -3.224 0.136 0.00 0.00 +0.210 HD ENDBRANCH 5 6 BRANCH 5 8 ATOM 8 C LIG 1 -1.370 -0.582 -0.119 0.00 0.00 +0.046 C BRANCH 8 9 ATOM 9 C LIG 1 -2.541 -1.048 -1.021 0.00 0.00 +0.080 C BRANCH 9 12 ATOM 10 N LIG 1 -4.124 0.421 0.181 0.00 0.00 -0.314 N ATOM 11 H LIG 1 -3.759 -0.004 1.023 0.00 0.00 +0.149 HD ATOM 12 C LIG 1 -3.637 0.024 -1.043 0.00 0.00 +0.216 C ATOM 13 O LIG 1 -4.046 0.490 -2.104 0.00 0.00 -0.276 OA BRANCH 10 14 ATOM 14 C LIG 1 -5.068 1.520 0.325 0.00 0.00 +0.121 C BRANCH 14 15 ATOM 15 C LIG 1 -6.530 1.087 0.581 0.00 0.00 +0.078 C ATOM 16 C LIG 1 -7.060 0.244 -0.589 0.00 0.00 +0.024 C ATOM 17 C LIG 1 -6.644 0.302 1.896 0.00 0.00 +0.024 C BRANCH 15 18 ATOM 18 C LIG 1 -7.361 2.365 0.727 0.00 0.00 +0.314 C ATOM 19 O LIG 1 -6.889 3.480 0.915 0.00 0.00 -0.250 OA BRANCH 18 21 ATOM 20 C LIG 1 -9.531 3.251 0.825 0.00 0.00 +0.280 C ATOM 21 O LIG 1 -8.697 2.100 0.677 0.00 0.00 -0.468 OA ENDBRANCH 18 21 ENDBRANCH 15 18 ENDBRANCH 14 15 ENDBRANCH 10 14 ENDBRANCH 9 12 BRANCH 9 22 ATOM 22 C LIG 1 -3.076 -2.480 -0.764 0.00 0.00 -0.005 C ATOM 23 C LIG 1 -3.624 -2.730 0.641 0.00 0.00 +0.008 C ATOM 24 C LIG 1 -4.127 -2.881 -1.808 0.00 0.00 +0.008 C ENDBRANCH 9 22 ENDBRANCH 8 9 ENDBRANCH 5 8 ENDBRANCH 1 5 BRANCH 1 25 ATOM 25 C LIG 1 2.482 -1.366 -0.256 0.00 0.00 +0.106 C BRANCH 25 26 ATOM 26 N LIG 1 3.782 -0.709 -0.092 0.00 0.00 -0.286 NA ATOM 27 C LIG 1 4.297 0.180 -1.153 0.00 0.00 +0.033 C ATOM 28 C LIG 1 3.229 1.052 -1.838 0.00 0.00 +0.029 C ATOM 29 C LIG 1 4.937 -0.735 -2.223 0.00 0.00 +0.029 C ATOM 30 C LIG 1 5.406 1.145 -0.615 0.00 0.00 +0.135 C ATOM 31 N LIG 1 6.258 0.501 0.375 0.00 0.00 -0.267 N ATOM 32 C LIG 1 5.613 -0.091 1.471 0.00 0.00 +0.234 C ATOM 33 O LIG 1 6.154 -0.341 2.549 0.00 0.00 -0.274 OA ATOM 34 C LIG 1 4.101 -0.296 1.281 0.00 0.00 +0.181 C BRANCH 31 35 ATOM 35 C LIG 1 7.652 0.801 0.429 0.00 0.00 +0.055 A ATOM 36 C LIG 1 8.622 -0.179 0.718 0.00 0.00 +0.062 A ATOM 37 CL LIG 1 8.245 -1.868 0.829 0.00 0.00 -0.082 Cl ATOM 38 C LIG 1 9.978 0.165 0.792 0.00 0.00 +0.022 A ATOM 39 C LIG 1 10.385 1.479 0.565 0.00 0.00 +0.002 A ATOM 40 C LIG 1 9.440 2.450 0.248 0.00 0.00 +0.002 A ATOM 41 C LIG 1 8.086 2.113 0.174 0.00 0.00 +0.025 A ENDBRANCH 31 35 ENDBRANCH 25 26 ENDBRANCH 1 25 TORSDOF 14