REMARK Name = BDB038998 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.572 -3.520 -0.569 0.00 0.00 +0.403 C ATOM 2 N LIG 1 5.093 -2.237 -0.370 0.00 0.00 -0.263 N ATOM 3 C LIG 1 3.683 -2.094 -0.037 0.00 0.00 +0.148 C ATOM 4 C LIG 1 3.152 -0.685 -0.147 0.00 0.00 +0.002 A ATOM 5 C LIG 1 3.991 0.419 -0.449 0.00 0.00 -0.021 A ATOM 6 C LIG 1 3.433 1.702 -0.578 0.00 0.00 +0.047 A ATOM 7 C LIG 1 2.067 1.939 -0.374 0.00 0.00 +0.048 A ATOM 8 C LIG 1 1.258 0.846 -0.044 0.00 0.00 +0.071 A ATOM 9 N LIG 1 -0.095 0.700 0.224 0.00 0.00 -0.324 N ATOM 10 C LIG 1 -0.327 -0.644 0.486 0.00 0.00 +0.114 A ATOM 11 N LIG 1 0.797 -1.328 0.393 0.00 0.00 -0.232 NA ATOM 12 CL LIG 1 4.401 3.071 -1.011 0.00 0.00 -0.083 Cl ATOM 13 C LIG 1 5.463 0.170 -0.693 0.00 0.00 +0.056 C ATOM 14 C LIG 1 1.779 -0.437 0.068 0.00 0.00 +0.094 A ATOM 15 C LIG 1 5.956 -1.115 -0.036 0.00 0.00 +0.116 C ATOM 16 O LIG 1 4.860 -4.515 -0.631 0.00 0.00 -0.226 OA ENDROOT BRANCH 10 17 ATOM 17 C LIG 1 -1.642 -1.309 0.815 0.00 0.00 +0.055 C ATOM 18 C LIG 1 -2.607 -1.314 -0.374 0.00 0.00 +0.012 C ATOM 19 C LIG 1 -3.890 -2.085 -0.059 0.00 0.00 +0.015 C ATOM 20 C LIG 1 -4.505 -1.742 1.308 0.00 0.00 +0.098 C ATOM 21 C LIG 1 -3.787 -0.599 2.029 0.00 0.00 +0.015 C ATOM 22 C LIG 1 -2.273 -0.809 2.125 0.00 0.00 +0.012 C BRANCH 20 23 ATOM 23 C LIG 1 -4.555 -2.958 2.213 0.00 0.00 +0.308 C ATOM 24 O LIG 1 -3.738 -3.860 2.278 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 -5.629 -2.949 3.026 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 -5.530 -3.767 3.558 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 20 23 ENDBRANCH 10 17 BRANCH 1 28 ATOM 27 C LIG 1 7.457 -4.869 -0.902 0.00 0.00 +0.282 C ATOM 28 O LIG 1 6.927 -3.560 -0.690 0.00 0.00 -0.454 OA ENDBRANCH 1 28 BRANCH 9 29 ATOM 29 C LIG 1 -1.085 1.782 0.231 0.00 0.00 +0.090 C ATOM 30 C LIG 1 -0.779 2.822 1.316 0.00 0.00 +0.031 C BRANCH 29 31 ATOM 31 C LIG 1 -1.276 2.388 -1.175 0.00 0.00 +0.060 C BRANCH 31 32 ATOM 32 C LIG 1 -2.485 3.289 -1.281 0.00 0.00 -0.045 A ATOM 33 C LIG 1 -3.765 2.748 -1.458 0.00 0.00 +0.004 A ATOM 34 C LIG 1 -4.882 3.582 -1.535 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -4.730 4.963 -1.437 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -3.461 5.513 -1.265 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -2.343 4.681 -1.188 0.00 0.00 +0.004 A ENDBRANCH 31 32 ENDBRANCH 29 31 ENDBRANCH 9 29 TORSDOF 7