REMARK Name = BDB042838 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.502 -1.045 -2.095 0.00 0.00 +0.280 A ATOM 2 C LIG 1 -1.155 -1.382 -2.284 0.00 0.00 +0.187 A ATOM 3 N LIG 1 -0.733 -1.624 -3.548 0.00 0.00 -0.214 NA ATOM 4 C LIG 1 -1.636 -1.483 -4.532 0.00 0.00 +0.247 A ATOM 5 N LIG 1 -2.924 -1.129 -4.378 0.00 0.00 -0.134 NA ATOM 6 N LIG 1 -3.369 -0.897 -3.130 0.00 0.00 -0.106 NA ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -0.221 -1.548 -1.274 0.00 0.00 -0.310 N ATOM 8 C LIG 1 1.198 -1.624 -1.654 0.00 0.00 +0.116 C ATOM 9 C LIG 1 1.963 -1.334 -0.357 0.00 0.00 +0.013 C ATOM 10 C LIG 1 2.893 -0.081 -0.398 0.00 0.00 +0.094 C ATOM 11 N LIG 1 3.973 -0.990 -0.846 0.00 0.00 -0.298 NA ATOM 12 C LIG 1 3.296 -2.101 -0.136 0.00 0.00 +0.094 C ATOM 13 C LIG 1 0.935 -1.398 0.763 0.00 0.00 +0.030 C ATOM 14 C LIG 1 -0.365 -0.996 0.071 0.00 0.00 +0.107 C BRANCH 11 15 ATOM 15 C LIG 1 5.331 -0.735 -0.335 0.00 0.00 +0.059 C BRANCH 15 16 ATOM 16 C LIG 1 6.240 -0.187 -1.485 0.00 0.00 -0.000 C ATOM 17 C LIG 1 6.596 -1.309 -2.475 0.00 0.00 +0.009 C ATOM 18 C LIG 1 5.642 0.981 -2.282 0.00 0.00 +0.009 C ENDBRANCH 15 16 BRANCH 15 19 ATOM 19 C LIG 1 5.522 0.005 1.019 0.00 0.00 +0.020 C BRANCH 19 20 ATOM 20 C LIG 1 5.505 1.537 1.002 0.00 0.00 +0.016 C BRANCH 20 21 ATOM 21 C LIG 1 5.585 2.103 2.423 0.00 0.00 +0.078 C BRANCH 21 22 ATOM 22 N LIG 1 5.626 3.563 2.404 0.00 0.00 -0.330 NA ATOM 23 H LIG 1 4.831 3.920 1.877 0.00 0.00 +0.118 HD ATOM 24 H LIG 1 6.455 3.874 1.899 0.00 0.00 +0.118 HD ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 15 19 ENDBRANCH 11 15 ENDBRANCH 2 7 BRANCH 1 25 ATOM 25 O LIG 1 -3.009 -0.785 -0.846 0.00 0.00 -0.434 OA BRANCH 25 27 ATOM 26 C LIG 1 -4.578 -1.249 0.862 0.00 0.00 +0.082 A ATOM 27 C LIG 1 -3.953 -1.649 -0.331 0.00 0.00 +0.143 A ATOM 28 C LIG 1 -4.281 -2.898 -0.875 0.00 0.00 +0.050 A ATOM 29 C LIG 1 -5.215 -3.720 -0.235 0.00 0.00 +0.042 A ATOM 30 C LIG 1 -5.810 -3.304 0.952 0.00 0.00 +0.124 A ATOM 31 F LIG 1 -6.689 -4.108 1.563 0.00 0.00 -0.205 F ATOM 32 C LIG 1 -5.498 -2.076 1.516 0.00 0.00 +0.055 A BRANCH 26 34 ATOM 33 N LIG 1 -5.080 1.133 1.345 0.00 0.00 -0.295 N ATOM 34 C LIG 1 -4.217 0.033 1.493 0.00 0.00 +0.250 C ATOM 35 O LIG 1 -3.174 0.052 2.144 0.00 0.00 -0.270 OA BRANCH 33 36 ATOM 36 C LIG 1 -4.655 2.391 2.000 0.00 0.00 +0.070 C ATOM 37 C LIG 1 -5.805 3.333 2.358 0.00 0.00 +0.028 C ATOM 38 C LIG 1 -3.583 3.132 1.192 0.00 0.00 +0.028 C ENDBRANCH 33 36 BRANCH 33 40 ATOM 39 C LIG 1 -5.843 1.718 -0.967 0.00 0.00 +0.024 C ATOM 40 C LIG 1 -6.203 1.138 0.391 0.00 0.00 +0.105 C ENDBRANCH 33 40 ENDBRANCH 26 34 ENDBRANCH 25 27 ENDBRANCH 1 25 TORSDOF 12