REMARK Name = BDB042948 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.192 -2.171 1.428 0.00 0.00 +0.280 A ATOM 2 C LIG 1 -1.833 -2.141 1.768 0.00 0.00 +0.187 A ATOM 3 N LIG 1 -1.319 -3.207 2.425 0.00 0.00 -0.214 NA ATOM 4 C LIG 1 -2.149 -4.237 2.660 0.00 0.00 +0.247 A ATOM 5 N LIG 1 -3.446 -4.301 2.311 0.00 0.00 -0.134 NA ATOM 6 N LIG 1 -3.983 -3.246 1.676 0.00 0.00 -0.106 NA ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -0.977 -1.080 1.530 0.00 0.00 -0.310 N ATOM 8 C LIG 1 0.444 -1.220 1.870 0.00 0.00 +0.116 C ATOM 9 C LIG 1 1.166 -0.256 0.932 0.00 0.00 +0.013 C ATOM 10 C LIG 1 2.014 -0.922 -0.187 0.00 0.00 +0.094 C ATOM 11 N LIG 1 3.015 0.168 -0.000 0.00 0.00 -0.298 NA ATOM 12 C LIG 1 2.523 0.315 1.401 0.00 0.00 +0.094 C ATOM 13 C LIG 1 0.101 0.730 0.466 0.00 0.00 +0.030 C ATOM 14 C LIG 1 -1.162 -0.129 0.433 0.00 0.00 +0.107 C BRANCH 11 15 ATOM 15 C LIG 1 4.412 -0.344 -0.037 0.00 0.00 +0.060 C BRANCH 15 16 ATOM 16 C LIG 1 4.738 -0.860 -1.480 0.00 0.00 +0.000 C ATOM 17 C LIG 1 5.907 -1.850 -1.522 0.00 0.00 +0.009 C ATOM 18 C LIG 1 4.934 0.252 -2.514 0.00 0.00 +0.009 C ENDBRANCH 15 16 BRANCH 15 19 ATOM 19 C LIG 1 5.325 0.810 0.471 0.00 0.00 +0.034 C BRANCH 19 20 ATOM 20 C LIG 1 6.806 0.452 0.620 0.00 0.00 +0.083 C BRANCH 20 21 ATOM 21 N LIG 1 7.572 1.440 1.393 0.00 0.00 -0.308 NA ATOM 22 H LIG 1 7.062 1.677 2.249 0.00 0.00 +0.122 HD BRANCH 21 23 ATOM 23 C LIG 1 7.778 2.698 0.634 0.00 0.00 +0.177 C BRANCH 23 24 ATOM 24 C LIG 1 8.718 3.645 1.393 0.00 0.00 +0.224 C ATOM 25 O LIG 1 8.953 4.796 1.035 0.00 0.00 -0.275 OA ATOM 26 N LIG 1 9.304 3.119 2.510 0.00 0.00 -0.328 N ATOM 27 H LIG 1 10.047 3.651 2.936 0.00 0.00 +0.145 HD ATOM 28 H LIG 1 9.308 2.107 2.586 0.00 0.00 +0.145 HD ENDBRANCH 23 24 ENDBRANCH 21 23 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 15 19 ENDBRANCH 11 15 ENDBRANCH 2 7 BRANCH 1 29 ATOM 29 O LIG 1 -3.802 -1.115 0.799 0.00 0.00 -0.434 OA BRANCH 29 31 ATOM 30 C LIG 1 -5.374 0.645 0.820 0.00 0.00 +0.082 A ATOM 31 C LIG 1 -4.694 -0.358 1.524 0.00 0.00 +0.143 A ATOM 32 C LIG 1 -4.941 -0.496 2.897 0.00 0.00 +0.050 A ATOM 33 C LIG 1 -5.848 0.354 3.541 0.00 0.00 +0.042 A ATOM 34 C LIG 1 -6.495 1.347 2.820 0.00 0.00 +0.124 A ATOM 35 F LIG 1 -7.353 2.158 3.447 0.00 0.00 -0.205 F ATOM 36 C LIG 1 -6.264 1.510 1.462 0.00 0.00 +0.055 A BRANCH 30 38 ATOM 37 N LIG 1 -6.017 0.322 -1.544 0.00 0.00 -0.295 N ATOM 38 C LIG 1 -5.119 0.859 -0.613 0.00 0.00 +0.250 C ATOM 39 O LIG 1 -4.129 1.532 -0.894 0.00 0.00 -0.270 OA BRANCH 37 40 ATOM 40 C LIG 1 -5.797 0.558 -2.985 0.00 0.00 +0.070 C ATOM 41 C LIG 1 -4.468 -0.013 -3.486 0.00 0.00 +0.028 C ATOM 42 C LIG 1 -5.951 2.035 -3.355 0.00 0.00 +0.028 C ENDBRANCH 37 40 BRANCH 37 44 ATOM 43 C LIG 1 -6.727 -2.051 -1.396 0.00 0.00 +0.024 C ATOM 44 C LIG 1 -7.106 -0.596 -1.184 0.00 0.00 +0.105 C ENDBRANCH 37 44 ENDBRANCH 30 38 ENDBRANCH 29 31 ENDBRANCH 1 29 TORSDOF 13