REMARK Name = BDB042899 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.023 1.514 0.027 0.00 0.00 +0.187 A ATOM 2 C LIG 1 -3.851 1.859 1.108 0.00 0.00 +0.280 A ATOM 3 N LIG 1 -4.658 2.942 1.050 0.00 0.00 -0.106 NA ATOM 4 N LIG 1 -4.714 3.651 -0.098 0.00 0.00 -0.134 NA ATOM 5 C LIG 1 -3.956 3.248 -1.133 0.00 0.00 +0.247 A ATOM 6 N LIG 1 -3.111 2.204 -1.133 0.00 0.00 -0.214 NA ENDROOT BRANCH 1 11 ATOM 7 N LIG 1 1.992 0.514 1.443 0.00 0.00 -0.298 NA ATOM 8 C LIG 1 1.513 0.838 0.084 0.00 0.00 +0.094 C ATOM 9 C LIG 1 0.240 -0.000 0.414 0.00 0.00 +0.013 C ATOM 10 C LIG 1 -0.933 0.810 0.989 0.00 0.00 +0.116 C ATOM 11 N LIG 1 -2.077 0.479 0.108 0.00 0.00 -0.310 N ATOM 12 C LIG 1 -1.533 -0.005 -1.163 0.00 0.00 +0.107 C ATOM 13 C LIG 1 -0.341 -0.845 -0.713 0.00 0.00 +0.030 C ATOM 14 C LIG 1 1.167 -0.712 1.437 0.00 0.00 +0.094 C BRANCH 7 15 ATOM 15 C LIG 1 3.443 0.252 1.601 0.00 0.00 +0.059 C BRANCH 15 16 ATOM 16 C LIG 1 4.089 1.602 2.061 0.00 0.00 -0.000 C ATOM 17 C LIG 1 4.449 2.555 0.918 0.00 0.00 +0.009 C ATOM 18 C LIG 1 5.295 1.414 2.989 0.00 0.00 +0.009 C ENDBRANCH 15 16 BRANCH 15 19 ATOM 19 C LIG 1 4.144 -0.464 0.413 0.00 0.00 +0.020 C BRANCH 19 20 ATOM 20 C LIG 1 5.555 -0.981 0.716 0.00 0.00 +0.017 C BRANCH 20 21 ATOM 21 C LIG 1 6.055 -1.994 -0.328 0.00 0.00 +0.084 C BRANCH 21 22 ATOM 22 N LIG 1 6.070 -1.498 -1.712 0.00 0.00 -0.305 NA ATOM 23 C LIG 1 6.379 -2.586 -2.641 0.00 0.00 +0.104 C BRANCH 22 24 ATOM 24 C LIG 1 6.930 -0.326 -1.941 0.00 0.00 +0.084 C BRANCH 24 26 ATOM 25 C LIG 1 9.190 0.790 -1.902 0.00 0.00 +0.005 C ATOM 26 C LIG 1 8.418 -0.486 -1.597 0.00 0.00 +0.012 C ENDBRANCH 24 26 ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 15 19 ENDBRANCH 7 15 ENDBRANCH 1 11 BRANCH 2 27 ATOM 27 O LIG 1 -3.868 1.189 2.310 0.00 0.00 -0.434 OA BRANCH 27 28 ATOM 28 C LIG 1 -4.221 -0.144 2.298 0.00 0.00 +0.143 A ATOM 29 C LIG 1 -5.364 -0.689 1.694 0.00 0.00 +0.082 A ATOM 30 C LIG 1 -5.648 -2.057 1.818 0.00 0.00 +0.055 A ATOM 31 C LIG 1 -4.778 -2.874 2.526 0.00 0.00 +0.124 A ATOM 32 F LIG 1 -5.044 -4.181 2.636 0.00 0.00 -0.205 F ATOM 33 C LIG 1 -3.651 -2.351 3.146 0.00 0.00 +0.042 A ATOM 34 C LIG 1 -3.384 -0.985 3.048 0.00 0.00 +0.050 A BRANCH 29 35 ATOM 35 C LIG 1 -6.395 0.139 1.049 0.00 0.00 +0.250 C ATOM 36 N LIG 1 -6.482 0.167 -0.352 0.00 0.00 -0.295 N ATOM 37 O LIG 1 -7.162 0.733 1.802 0.00 0.00 -0.270 OA BRANCH 36 38 ATOM 38 C LIG 1 -7.595 0.963 -0.918 0.00 0.00 +0.070 C ATOM 39 C LIG 1 -8.918 0.191 -0.861 0.00 0.00 +0.028 C ATOM 40 C LIG 1 -7.353 1.500 -2.329 0.00 0.00 +0.028 C ENDBRANCH 36 38 BRANCH 36 41 ATOM 41 C LIG 1 -5.602 -0.614 -1.237 0.00 0.00 +0.105 C ATOM 42 C LIG 1 -6.264 -1.856 -1.811 0.00 0.00 +0.024 C ENDBRANCH 36 41 ENDBRANCH 29 35 ENDBRANCH 27 28 ENDBRANCH 2 27 TORSDOF 14