REMARK Name = BDB042848 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.363 -1.797 0.119 0.00 0.00 +0.280 A ATOM 2 C LIG 1 -2.026 -2.225 0.032 0.00 0.00 +0.187 A ATOM 3 N LIG 1 -1.594 -2.924 -1.046 0.00 0.00 -0.214 NA ATOM 4 C LIG 1 -2.518 -3.167 -1.991 0.00 0.00 +0.247 A ATOM 5 N LIG 1 -3.820 -2.808 -1.936 0.00 0.00 -0.134 NA ATOM 6 N LIG 1 -4.252 -2.117 -0.853 0.00 0.00 -0.106 NA ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -1.116 -1.995 1.077 0.00 0.00 -0.310 N ATOM 8 C LIG 1 0.133 -1.350 0.618 0.00 0.00 +0.116 C ATOM 9 C LIG 1 1.246 -1.990 1.461 0.00 0.00 +0.013 C ATOM 10 C LIG 1 2.375 -2.706 0.655 0.00 0.00 +0.094 C ATOM 11 N LIG 1 3.014 -1.365 0.526 0.00 0.00 -0.298 NA ATOM 12 C LIG 1 2.396 -1.023 1.848 0.00 0.00 +0.094 C ATOM 13 C LIG 1 0.535 -2.817 2.519 0.00 0.00 +0.030 C ATOM 14 C LIG 1 -0.749 -3.219 1.793 0.00 0.00 +0.107 C BRANCH 11 15 ATOM 15 C LIG 1 4.487 -1.372 0.591 0.00 0.00 +0.059 C BRANCH 15 16 ATOM 16 C LIG 1 5.126 -2.243 -0.544 0.00 0.00 -0.000 C ATOM 17 C LIG 1 4.618 -1.986 -1.963 0.00 0.00 +0.009 C ATOM 18 C LIG 1 6.653 -2.195 -0.531 0.00 0.00 +0.009 C ENDBRANCH 15 16 BRANCH 15 19 ATOM 19 C LIG 1 5.019 0.092 0.694 0.00 0.00 +0.020 C BRANCH 19 20 ATOM 20 C LIG 1 4.865 1.061 -0.489 0.00 0.00 +0.017 C BRANCH 20 21 ATOM 21 C LIG 1 3.449 1.356 -0.994 0.00 0.00 +0.081 C BRANCH 21 22 ATOM 22 N LIG 1 2.632 2.015 0.030 0.00 0.00 -0.311 NA ATOM 23 H LIG 1 3.030 2.937 0.236 0.00 0.00 +0.122 HD BRANCH 22 24 ATOM 24 C LIG 1 1.229 2.196 -0.417 0.00 0.00 +0.153 C BRANCH 24 25 ATOM 25 C LIG 1 0.952 3.335 -1.412 0.00 0.00 +0.355 C ATOM 26 F LIG 1 1.503 3.054 -2.619 0.00 0.00 -0.208 F ATOM 27 F LIG 1 1.540 4.496 -0.982 0.00 0.00 -0.208 F ENDBRANCH 24 25 ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 15 19 ENDBRANCH 11 15 ENDBRANCH 2 7 BRANCH 1 28 ATOM 28 O LIG 1 -3.941 -1.164 1.197 0.00 0.00 -0.434 OA BRANCH 28 30 ATOM 29 C LIG 1 -2.830 1.040 1.240 0.00 0.00 +0.082 A ATOM 30 C LIG 1 -3.253 -0.160 1.835 0.00 0.00 +0.143 A ATOM 31 C LIG 1 -3.089 -0.340 3.220 0.00 0.00 +0.050 A ATOM 32 C LIG 1 -2.453 0.635 3.987 0.00 0.00 +0.042 A ATOM 33 C LIG 1 -2.011 1.805 3.377 0.00 0.00 +0.124 A ATOM 34 F LIG 1 -1.412 2.746 4.116 0.00 0.00 -0.205 F ATOM 35 C LIG 1 -2.194 2.018 2.016 0.00 0.00 +0.055 A BRANCH 29 37 ATOM 36 N LIG 1 -4.186 1.569 -0.779 0.00 0.00 -0.295 N ATOM 37 C LIG 1 -2.934 1.336 -0.202 0.00 0.00 +0.250 C ATOM 38 O LIG 1 -1.863 1.426 -0.803 0.00 0.00 -0.270 OA BRANCH 36 39 ATOM 39 C LIG 1 -4.277 1.904 -2.216 0.00 0.00 +0.070 C ATOM 40 C LIG 1 -3.521 3.179 -2.585 0.00 0.00 +0.028 C ATOM 41 C LIG 1 -3.868 0.736 -3.111 0.00 0.00 +0.028 C ENDBRANCH 36 39 BRANCH 36 43 ATOM 42 C LIG 1 -5.784 3.072 0.374 0.00 0.00 +0.024 C ATOM 43 C LIG 1 -5.439 1.643 -0.017 0.00 0.00 +0.105 C ENDBRANCH 36 43 ENDBRANCH 29 37 ENDBRANCH 28 30 ENDBRANCH 1 28 TORSDOF 14