REMARK Name = BDB010990 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.922 0.856 -0.606 0.00 0.00 -0.032 A ATOM 2 C LIG 1 2.813 0.974 0.239 0.00 0.00 +0.020 A ATOM 3 C LIG 1 1.550 0.522 -0.172 0.00 0.00 +0.066 A ATOM 4 C LIG 1 1.370 -0.061 -1.426 0.00 0.00 +0.090 A ATOM 5 N LIG 1 0.121 -0.546 -1.821 0.00 0.00 -0.236 NA ATOM 6 C LIG 1 -0.876 -0.408 -1.006 0.00 0.00 +0.209 A ATOM 7 N LIG 1 -0.848 0.201 0.228 0.00 0.00 -0.251 N ATOM 8 C LIG 1 2.467 -0.172 -2.293 0.00 0.00 +0.081 A ATOM 9 C LIG 1 0.374 0.680 0.718 0.00 0.00 +0.267 A ATOM 10 O LIG 1 0.584 1.250 1.787 0.00 0.00 -0.267 OA ATOM 11 C LIG 1 3.732 0.294 -1.876 0.00 0.00 +0.019 A ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 -2.044 0.348 1.020 0.00 0.00 +0.142 A ATOM 13 N LIG 1 -1.919 0.692 2.315 0.00 0.00 -0.237 NA ATOM 14 C LIG 1 -3.021 0.869 3.066 0.00 0.00 +0.113 A ATOM 15 C LIG 1 -4.301 0.697 2.586 0.00 0.00 +0.024 A ATOM 16 C LIG 1 -4.502 0.316 1.253 0.00 0.00 -0.029 A ATOM 17 C LIG 1 -3.328 0.160 0.480 0.00 0.00 +0.051 A BRANCH 16 18 ATOM 18 C LIG 1 -5.994 0.100 0.679 0.00 0.00 +0.056 C ATOM 19 C LIG 1 -6.232 -0.885 -0.523 0.00 0.00 +0.022 C ATOM 20 C LIG 1 -6.450 -2.011 0.515 0.00 0.00 -0.012 C ATOM 21 C LIG 1 -7.478 -3.073 0.174 0.00 0.00 +0.007 C ATOM 22 C LIG 1 -6.903 -0.902 1.496 0.00 0.00 +0.022 C BRANCH 18 23 ATOM 23 C LIG 1 -6.686 1.508 0.493 0.00 0.00 +0.144 A ATOM 24 N LIG 1 -6.653 2.333 -0.600 0.00 0.00 -0.320 N ATOM 25 C LIG 1 -6.010 2.109 -1.862 0.00 0.00 +0.151 C ATOM 26 C LIG 1 -7.373 3.441 -0.259 0.00 0.00 +0.224 A ATOM 27 N LIG 1 -7.816 3.313 0.970 0.00 0.00 -0.138 NA ATOM 28 N LIG 1 -7.379 2.097 1.447 0.00 0.00 -0.134 NA ENDBRANCH 18 23 ENDBRANCH 16 18 ENDBRANCH 7 12 BRANCH 8 29 ATOM 29 C LIG 1 2.296 -0.779 -3.663 0.00 0.00 +0.419 C ATOM 30 F LIG 1 1.900 -2.083 -3.634 0.00 0.00 -0.166 F ATOM 31 F LIG 1 1.394 -0.116 -4.440 0.00 0.00 -0.166 F ATOM 32 F LIG 1 3.457 -0.776 -4.387 0.00 0.00 -0.166 F ENDBRANCH 8 29 BRANCH 1 33 ATOM 33 C LIG 1 5.285 1.341 -0.151 0.00 0.00 +0.119 C BRANCH 33 37 ATOM 34 C LIG 1 9.241 -0.413 -0.481 0.00 0.00 +0.009 C ATOM 35 C LIG 1 8.013 -1.285 -0.201 0.00 0.00 +0.000 C ATOM 36 C LIG 1 6.713 -0.607 -0.685 0.00 0.00 +0.088 C ATOM 37 N LIG 1 6.215 0.315 0.329 0.00 0.00 -0.298 NA ATOM 38 C LIG 1 5.814 -0.345 1.576 0.00 0.00 +0.085 C ATOM 39 C LIG 1 6.521 -1.692 1.803 0.00 0.00 +0.016 C ATOM 40 C LIG 1 7.958 -1.654 1.295 0.00 0.00 +0.006 C ENDBRANCH 33 37 ENDBRANCH 1 33 TORSDOF 6