REMARK Name = BDB039214 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.995 -1.493 -1.964 0.00 0.00 +0.403 C ATOM 2 N LIG 1 -5.291 -0.899 -0.931 0.00 0.00 -0.263 N ATOM 3 C LIG 1 -3.840 -1.046 -0.944 0.00 0.00 +0.148 C ATOM 4 C LIG 1 -3.108 -0.162 0.035 0.00 0.00 +0.001 A ATOM 5 C LIG 1 -3.795 0.685 0.934 0.00 0.00 -0.039 A ATOM 6 C LIG 1 -3.088 1.508 1.821 0.00 0.00 +0.006 A ATOM 7 C LIG 1 -1.691 1.501 1.869 0.00 0.00 +0.028 A ATOM 8 C LIG 1 -1.016 0.645 0.990 0.00 0.00 +0.069 A ATOM 9 N LIG 1 0.320 0.370 0.759 0.00 0.00 -0.324 N ATOM 10 C LIG 1 0.387 -0.569 -0.259 0.00 0.00 +0.114 A ATOM 11 N LIG 1 -0.823 -0.910 -0.655 0.00 0.00 -0.232 NA ATOM 12 C LIG 1 -5.301 0.746 0.897 0.00 0.00 +0.054 C ATOM 13 C LIG 1 -1.699 -0.170 0.092 0.00 0.00 +0.094 A ATOM 14 C LIG 1 -5.905 -0.540 0.340 0.00 0.00 +0.116 C ATOM 15 O LIG 1 -5.472 -1.997 -2.951 0.00 0.00 -0.226 OA ENDROOT BRANCH 10 16 ATOM 16 C LIG 1 1.657 -1.141 -0.826 0.00 0.00 +0.055 C ATOM 17 C LIG 1 1.489 -1.566 -2.289 0.00 0.00 +0.012 C ATOM 18 C LIG 1 2.830 -1.978 -2.906 0.00 0.00 +0.015 C ATOM 19 C LIG 1 3.768 -2.711 -1.934 0.00 0.00 +0.098 C ATOM 20 C LIG 1 3.012 -3.328 -0.753 0.00 0.00 +0.015 C ATOM 21 C LIG 1 2.141 -2.330 0.021 0.00 0.00 +0.012 C BRANCH 19 22 ATOM 22 C LIG 1 4.887 -1.803 -1.459 0.00 0.00 +0.308 C ATOM 23 O LIG 1 5.048 -1.352 -0.337 0.00 0.00 -0.251 OA BRANCH 22 24 ATOM 24 O LIG 1 5.762 -1.510 -2.441 0.00 0.00 -0.480 OA ATOM 25 H LIG 1 6.413 -0.915 -2.013 0.00 0.00 +0.295 HD ENDBRANCH 22 24 ENDBRANCH 19 22 ENDBRANCH 10 16 BRANCH 1 27 ATOM 26 C LIG 1 -8.102 -2.054 -2.818 0.00 0.00 +0.282 C ATOM 27 O LIG 1 -7.343 -1.457 -1.768 0.00 0.00 -0.454 OA ENDBRANCH 1 27 BRANCH 9 28 ATOM 28 C LIG 1 1.464 0.961 1.464 0.00 0.00 +0.090 C ATOM 29 C LIG 1 1.446 0.614 2.957 0.00 0.00 +0.031 C BRANCH 28 30 ATOM 30 C LIG 1 1.578 2.473 1.177 0.00 0.00 +0.061 C BRANCH 30 31 ATOM 31 C LIG 1 2.910 3.073 1.580 0.00 0.00 -0.027 A ATOM 32 C LIG 1 4.059 2.989 0.776 0.00 0.00 +0.044 A ATOM 33 CL LIG 1 4.041 2.217 -0.770 0.00 0.00 -0.083 Cl ATOM 34 C LIG 1 5.269 3.544 1.204 0.00 0.00 +0.020 A ATOM 35 C LIG 1 5.348 4.191 2.436 0.00 0.00 +0.001 A ATOM 36 C LIG 1 4.218 4.286 3.242 0.00 0.00 +0.000 A ATOM 37 C LIG 1 3.008 3.732 2.818 0.00 0.00 +0.005 A ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 9 28 TORSDOF 7