REMARK Name = BDB013911 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.810 -0.365 0.011 0.00 0.00 +0.160 C ATOM 2 C LIG 1 1.651 0.224 0.829 0.00 0.00 +0.240 C ATOM 3 O LIG 1 1.852 1.220 1.542 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 0.362 -0.259 0.598 0.00 0.00 -0.265 N ATOM 5 C LIG 1 0.001 -1.610 0.952 0.00 0.00 +0.040 A ATOM 6 C LIG 1 0.747 -2.736 0.553 0.00 0.00 -0.026 A ATOM 7 C LIG 1 0.330 -4.029 0.943 0.00 0.00 +0.005 A ATOM 8 C LIG 1 -0.809 -4.225 1.715 0.00 0.00 +0.000 A ATOM 9 C LIG 1 -1.555 -3.128 2.106 0.00 0.00 +0.002 A ATOM 10 C LIG 1 1.941 -2.663 -0.358 0.00 0.00 +0.039 C ATOM 11 C LIG 1 -1.153 -1.844 1.727 0.00 0.00 +0.024 A ATOM 12 C LIG 1 3.059 -1.839 0.246 0.00 0.00 +0.036 C ENDROOT BRANCH 1 14 ATOM 13 C LIG 1 5.065 0.542 -0.525 0.00 0.00 +0.230 C ATOM 14 N LIG 1 4.008 0.411 0.345 0.00 0.00 -0.303 N ATOM 15 H LIG 1 3.911 1.062 1.121 0.00 0.00 +0.149 HD ATOM 16 O LIG 1 5.114 -0.045 -1.606 0.00 0.00 -0.274 OA BRANCH 13 17 ATOM 17 C LIG 1 6.159 1.528 -0.055 0.00 0.00 +0.137 C ATOM 18 C LIG 1 5.814 2.907 -0.616 0.00 0.00 +0.034 C BRANCH 17 20 ATOM 19 C LIG 1 8.585 1.883 -0.188 0.00 0.00 +0.101 C ATOM 20 N LIG 1 7.470 1.001 -0.477 0.00 0.00 -0.309 NA ATOM 21 H LIG 1 7.426 0.789 -1.477 0.00 0.00 +0.122 HD ENDBRANCH 17 20 ENDBRANCH 13 17 ENDBRANCH 1 14 BRANCH 4 22 ATOM 22 C LIG 1 -0.664 0.799 0.622 0.00 0.00 +0.153 C BRANCH 22 23 ATOM 23 C LIG 1 -1.815 0.595 -0.360 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -3.185 0.691 0.053 0.00 0.00 -0.010 A ATOM 25 C LIG 1 -4.201 0.442 -0.904 0.00 0.00 -0.017 A ATOM 26 C LIG 1 -5.560 0.498 -0.542 0.00 0.00 +0.020 A ATOM 27 C LIG 1 -5.961 0.814 0.760 0.00 0.00 +0.021 A ATOM 28 C LIG 1 -4.974 1.084 1.706 0.00 0.00 +0.012 A ATOM 29 C LIG 1 -3.860 0.147 -2.227 0.00 0.00 +0.012 A ATOM 30 C LIG 1 -2.530 0.115 -2.638 0.00 0.00 +0.046 A ATOM 31 C LIG 1 -3.618 1.028 1.359 0.00 0.00 +0.009 A ATOM 32 C LIG 1 -1.506 0.345 -1.722 0.00 0.00 +0.125 A BRANCH 27 33 ATOM 33 C LIG 1 -7.377 0.866 1.107 0.00 0.00 +0.181 A ATOM 34 N LIG 1 -7.843 1.159 2.334 0.00 0.00 -0.152 NA ATOM 35 N LIG 1 -9.170 1.084 2.155 0.00 0.00 -0.265 N ATOM 36 H LIG 1 -9.788 1.264 2.938 0.00 0.00 +0.190 HD ATOM 37 C LIG 1 -9.479 0.758 0.876 0.00 0.00 +0.216 A ATOM 38 N LIG 1 -8.374 0.613 0.186 0.00 0.00 -0.215 NA ENDBRANCH 27 33 BRANCH 32 39 ATOM 39 O LIG 1 -0.177 0.383 -2.063 0.00 0.00 -0.495 OA ATOM 40 C LIG 1 0.186 -0.058 -3.365 0.00 0.00 +0.277 C ENDBRANCH 32 39 ENDBRANCH 22 23 ENDBRANCH 4 22 TORSDOF 7