REMARK Name = BDB023577 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.752 0.058 1.481 0.00 0.00 -0.011 A ATOM 2 C LIG 1 1.857 1.043 1.026 0.00 0.00 +0.020 A ATOM 3 C LIG 1 0.730 0.630 0.336 0.00 0.00 +0.048 A ATOM 4 C LIG 1 -0.329 1.445 -0.265 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -1.270 0.575 -0.781 0.00 0.00 -0.256 N ATOM 6 C LIG 1 -0.825 -0.816 -0.719 0.00 0.00 +0.195 C ATOM 7 O LIG 1 -0.316 2.660 -0.298 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.445 -0.705 0.076 0.00 0.00 +0.054 A ATOM 9 C LIG 1 1.321 -1.676 0.505 0.00 0.00 +0.132 A ATOM 10 F LIG 1 1.079 -2.970 0.267 0.00 0.00 -0.205 F ATOM 11 C LIG 1 2.469 -1.304 1.208 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -0.528 -1.380 -2.126 0.00 0.00 +0.007 A ATOM 13 C LIG 1 0.208 -0.639 -3.076 0.00 0.00 +0.010 A ATOM 14 C LIG 1 0.486 -1.163 -4.342 0.00 0.00 +0.020 A ATOM 15 C LIG 1 0.041 -2.438 -4.679 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 0.382 -3.079 -6.238 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -0.676 -3.195 -3.759 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -0.955 -2.672 -2.492 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 19 ATOM 19 C LIG 1 4.011 0.464 2.227 0.00 0.00 +0.178 C BRANCH 19 24 ATOM 20 C LIG 1 7.213 1.729 -1.438 0.00 0.00 +0.172 C ATOM 21 N LIG 1 6.503 1.033 -0.393 0.00 0.00 -0.274 N ATOM 22 N LIG 1 6.886 -0.207 -0.048 0.00 0.00 -0.180 NA ATOM 23 C LIG 1 6.043 -0.536 0.933 0.00 0.00 +0.140 A ATOM 24 C LIG 1 5.097 0.480 1.209 0.00 0.00 +0.023 A ATOM 25 C LIG 1 5.441 1.492 0.329 0.00 0.00 +0.114 A ENDBRANCH 19 24 BRANCH 19 26 ATOM 26 O LIG 1 4.274 -0.443 3.291 0.00 0.00 -0.382 OA ATOM 27 H LIG 1 3.449 -0.524 3.799 0.00 0.00 +0.211 HD ENDBRANCH 19 26 ENDBRANCH 1 19 BRANCH 6 28 ATOM 28 O LIG 1 -1.826 -1.619 -0.095 0.00 0.00 -0.342 OA BRANCH 28 29 ATOM 29 C LIG 1 -2.319 -1.248 1.183 0.00 0.00 +0.149 C ATOM 30 C LIG 1 -1.511 -1.769 2.366 0.00 0.00 +0.191 C ATOM 31 O LIG 1 -2.427 -1.938 3.460 0.00 0.00 -0.377 OA ATOM 32 C LIG 1 -3.760 -1.871 2.935 0.00 0.00 +0.162 C ATOM 33 C LIG 1 -3.636 -1.953 1.432 0.00 0.00 +0.062 C ENDBRANCH 28 29 ENDBRANCH 6 28 BRANCH 5 34 ATOM 34 C LIG 1 -2.400 0.998 -1.597 0.00 0.00 +0.166 C BRANCH 34 35 ATOM 35 C LIG 1 -3.473 1.728 -0.812 0.00 0.00 +0.059 A ATOM 36 N LIG 1 -4.489 0.985 -0.300 0.00 0.00 -0.257 NA ATOM 37 C LIG 1 -5.450 1.633 0.404 0.00 0.00 +0.130 A ATOM 38 C LIG 1 -5.450 2.999 0.635 0.00 0.00 +0.070 A ATOM 39 C LIG 1 -4.402 3.748 0.110 0.00 0.00 +0.022 A ATOM 40 C LIG 1 -3.402 3.108 -0.623 0.00 0.00 +0.026 A BRANCH 38 41 ATOM 41 C LIG 1 -6.497 3.608 1.391 0.00 0.00 +0.101 C ATOM 42 N LIG 1 -7.349 4.098 2.008 0.00 0.00 -0.191 NA ENDBRANCH 38 41 ENDBRANCH 34 35 ENDBRANCH 5 34 TORSDOF 9