REMARK Name = BDB028902 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.477 -4.709 -1.530 0.00 0.00 +0.153 C ATOM 2 N LIG 1 2.992 -3.349 -1.617 0.00 0.00 -0.302 N ATOM 3 C LIG 1 3.670 -2.369 -0.880 0.00 0.00 +0.263 A ATOM 4 O LIG 1 4.650 -2.603 -0.178 0.00 0.00 -0.267 OA ATOM 5 C LIG 1 3.098 -1.048 -1.034 0.00 0.00 +0.091 A ATOM 6 C LIG 1 3.419 0.235 -0.514 0.00 0.00 +0.014 A ATOM 7 C LIG 1 2.501 1.119 -1.058 0.00 0.00 +0.097 A ATOM 8 N LIG 1 1.647 0.413 -1.870 0.00 0.00 -0.322 N ATOM 9 C LIG 1 2.004 -0.907 -1.860 0.00 0.00 +0.149 A ATOM 10 N LIG 1 1.356 -1.871 -2.557 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 1.888 -3.048 -2.403 0.00 0.00 +0.204 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 4.460 0.655 0.407 0.00 0.00 -0.013 A ATOM 13 C LIG 1 5.288 1.740 0.091 0.00 0.00 +0.025 A ATOM 14 C LIG 1 6.298 2.148 0.975 0.00 0.00 +0.080 A ATOM 15 C LIG 1 6.458 1.492 2.204 0.00 0.00 +0.147 A ATOM 16 C LIG 1 5.636 0.401 2.513 0.00 0.00 +0.084 A ATOM 17 CL LIG 1 5.799 -0.447 4.009 0.00 0.00 -0.080 Cl ATOM 18 C LIG 1 4.646 -0.015 1.620 0.00 0.00 +0.032 A BRANCH 14 19 ATOM 19 C LIG 1 7.160 3.278 0.546 0.00 0.00 +0.245 C ATOM 20 O LIG 1 6.760 4.147 -0.215 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 8.445 3.288 1.022 0.00 0.00 -0.325 N ATOM 22 H LIG 1 9.052 3.963 0.567 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 8.886 2.409 1.279 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 7.386 1.899 3.130 0.00 0.00 -0.505 OA ATOM 25 H LIG 1 7.657 2.815 2.925 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 6 12 BRANCH 8 26 ATOM 26 C LIG 1 0.561 0.979 -2.648 0.00 0.00 +0.219 C BRANCH 26 27 ATOM 27 C LIG 1 -0.775 0.838 -1.946 0.00 0.00 +0.237 C ATOM 28 N LIG 1 -1.259 -0.460 -1.924 0.00 0.00 -0.283 N ATOM 29 H LIG 1 -0.644 -1.182 -2.308 0.00 0.00 +0.155 HD ATOM 30 O LIG 1 -1.345 1.829 -1.493 0.00 0.00 -0.274 OA BRANCH 28 31 ATOM 31 C LIG 1 -2.479 -0.929 -1.369 0.00 0.00 +0.057 A ATOM 32 C LIG 1 -2.788 -2.287 -1.468 0.00 0.00 +0.080 A ATOM 33 CL LIG 1 -1.754 -3.421 -2.253 0.00 0.00 -0.080 Cl ATOM 34 C LIG 1 -3.977 -2.728 -0.917 0.00 0.00 +0.134 A ATOM 35 N LIG 1 -4.863 -1.924 -0.289 0.00 0.00 -0.239 NA ATOM 36 C LIG 1 -4.583 -0.607 -0.187 0.00 0.00 +0.123 A ATOM 37 C LIG 1 -3.394 -0.097 -0.717 0.00 0.00 +0.068 A BRANCH 36 38 ATOM 38 N LIG 1 -5.473 0.189 0.477 0.00 0.00 -0.312 N ATOM 39 C LIG 1 -6.790 -0.289 0.917 0.00 0.00 +0.075 C ATOM 40 C LIG 1 -7.722 0.790 0.346 0.00 0.00 +0.027 C ATOM 41 C LIG 1 -6.925 1.933 0.977 0.00 0.00 +0.008 C ATOM 42 C LIG 1 -6.950 1.541 2.468 0.00 0.00 +0.007 C ATOM 43 C LIG 1 -6.867 0.002 2.426 0.00 0.00 +0.023 C ATOM 44 C LIG 1 -5.518 1.651 0.399 0.00 0.00 +0.110 C ENDBRANCH 36 38 ENDBRANCH 28 31 ENDBRANCH 26 27 ENDBRANCH 8 26 TORSDOF 7