REMARK Name = BDB039075 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.968 -1.104 -1.799 0.00 0.00 +0.403 C ATOM 2 N LIG 1 5.118 -0.331 -1.028 0.00 0.00 -0.263 N ATOM 3 C LIG 1 3.685 -0.536 -1.209 0.00 0.00 +0.148 C ATOM 4 C LIG 1 2.815 0.133 -0.173 0.00 0.00 +0.001 A ATOM 5 C LIG 1 3.356 0.940 0.843 0.00 0.00 -0.039 A ATOM 6 C LIG 1 2.519 1.537 1.794 0.00 0.00 +0.010 A ATOM 7 C LIG 1 1.112 1.397 1.777 0.00 0.00 -0.011 A ATOM 8 C LIG 1 0.589 0.575 0.750 0.00 0.00 +0.073 A ATOM 9 N LIG 1 -0.678 0.138 0.393 0.00 0.00 -0.327 N ATOM 10 C LIG 1 -0.573 -0.630 -0.754 0.00 0.00 +0.114 A ATOM 11 N LIG 1 0.686 -0.745 -1.114 0.00 0.00 -0.232 NA ATOM 12 C LIG 1 4.850 1.115 0.944 0.00 0.00 +0.054 C ATOM 13 C LIG 1 1.415 -0.027 -0.204 0.00 0.00 +0.095 A ATOM 14 C LIG 1 5.533 0.920 -0.407 0.00 0.00 +0.116 C ATOM 15 O LIG 1 5.600 -2.037 -2.503 0.00 0.00 -0.226 OA ENDROOT BRANCH 10 16 ATOM 16 C LIG 1 -1.726 -1.279 -1.474 0.00 0.00 +0.055 C ATOM 17 C LIG 1 -1.656 -1.018 -2.993 0.00 0.00 +0.011 C ATOM 18 C LIG 1 -2.359 -2.092 -3.829 0.00 0.00 +0.001 C ATOM 19 C LIG 1 -3.496 -2.758 -3.068 0.00 0.00 +0.000 C ATOM 20 C LIG 1 -3.001 -3.448 -1.796 0.00 0.00 +0.001 C ATOM 21 C LIG 1 -1.769 -2.782 -1.177 0.00 0.00 +0.011 C ENDBRANCH 10 16 BRANCH 1 23 ATOM 22 C LIG 1 8.178 -1.498 -2.468 0.00 0.00 +0.282 C ATOM 23 O LIG 1 7.270 -0.716 -1.692 0.00 0.00 -0.454 OA ENDBRANCH 1 23 BRANCH 9 24 ATOM 24 C LIG 1 -1.918 0.369 1.112 0.00 0.00 +0.128 C BRANCH 24 25 ATOM 25 C LIG 1 -2.684 1.577 0.576 0.00 0.00 +0.057 C BRANCH 25 26 ATOM 26 C LIG 1 -3.978 1.776 1.326 0.00 0.00 -0.046 A ATOM 27 C LIG 1 -4.009 2.533 2.505 0.00 0.00 +0.004 A ATOM 28 C LIG 1 -5.203 2.692 3.210 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -6.373 2.093 2.748 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -6.351 1.334 1.579 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -5.159 1.174 0.871 0.00 0.00 +0.004 A ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 9 24 BRANCH 7 32 ATOM 32 C LIG 1 0.323 2.125 2.841 0.00 0.00 +0.157 C BRANCH 32 33 ATOM 33 C LIG 1 0.029 1.301 4.070 0.00 0.00 +0.309 C ATOM 34 O LIG 1 0.450 0.197 4.363 0.00 0.00 -0.251 OA BRANCH 33 35 ATOM 35 O LIG 1 -0.818 1.943 4.906 0.00 0.00 -0.480 OA ATOM 36 H LIG 1 -0.919 1.318 5.656 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 7 32 TORSDOF 8