REMARK Name = BDB018596 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.815 0.425 -0.654 0.00 0.00 +0.032 C ATOM 2 C LIG 1 0.753 0.830 0.818 0.00 0.00 +0.104 C ATOM 3 N LIG 1 1.320 2.150 1.032 0.00 0.00 -0.309 N ATOM 4 C LIG 1 0.528 3.267 1.169 0.00 0.00 +0.151 A ATOM 5 N LIG 1 1.294 4.307 1.402 0.00 0.00 -0.133 NA ATOM 6 N LIG 1 2.591 3.879 1.405 0.00 0.00 -0.134 NA ATOM 7 C LIG 1 -0.959 3.251 1.111 0.00 0.00 +0.184 C ATOM 8 N LIG 1 -1.492 1.913 0.845 0.00 0.00 -0.288 N ATOM 9 C LIG 1 -2.869 1.854 0.623 0.00 0.00 +0.250 C ATOM 10 O LIG 1 -3.591 2.850 0.623 0.00 0.00 -0.270 OA ATOM 11 C LIG 1 2.619 2.577 1.173 0.00 0.00 +0.137 A ATOM 12 C LIG 1 -0.696 0.788 1.343 0.00 0.00 +0.133 C ENDROOT BRANCH 11 13 ATOM 13 C LIG 1 3.916 1.828 1.061 0.00 0.00 +0.060 C ATOM 14 C LIG 1 4.490 1.918 -0.358 0.00 0.00 +0.030 C ATOM 15 C LIG 1 5.885 1.302 -0.426 0.00 0.00 +0.112 C ATOM 16 N LIG 1 5.930 -0.035 0.165 0.00 0.00 -0.267 N ATOM 17 C LIG 1 6.889 -0.967 -0.221 0.00 0.00 +0.403 C ATOM 18 O LIG 1 7.111 -2.001 0.396 0.00 0.00 -0.226 OA ATOM 19 C LIG 1 5.339 -0.188 1.489 0.00 0.00 +0.112 C ATOM 20 C LIG 1 3.923 0.379 1.538 0.00 0.00 +0.030 C BRANCH 17 21 ATOM 21 O LIG 1 7.538 -0.598 -1.354 0.00 0.00 -0.445 OA BRANCH 21 22 ATOM 22 C LIG 1 8.579 -1.429 -1.930 0.00 0.00 +0.107 C ATOM 23 C LIG 1 8.027 -2.789 -2.372 0.00 0.00 +0.055 C ATOM 24 C LIG 1 9.042 -0.660 -3.178 0.00 0.00 +0.055 C ATOM 25 C LIG 1 9.769 -1.573 -0.976 0.00 0.00 +0.055 C ENDBRANCH 21 22 ENDBRANCH 17 21 ENDBRANCH 11 13 BRANCH 9 26 ATOM 26 C LIG 1 -3.532 0.556 0.410 0.00 0.00 +0.072 A ATOM 27 C LIG 1 -3.149 -0.291 -0.626 0.00 0.00 +0.135 A ATOM 28 F LIG 1 -2.130 0.028 -1.435 0.00 0.00 -0.205 F ATOM 29 C LIG 1 -3.817 -1.493 -0.834 0.00 0.00 +0.039 A ATOM 30 C LIG 1 -4.896 -1.838 -0.017 0.00 0.00 +0.007 A ATOM 31 C LIG 1 -5.328 -0.974 1.002 0.00 0.00 -0.041 A ATOM 32 C LIG 1 -4.628 0.223 1.216 0.00 0.00 +0.020 A BRANCH 31 33 ATOM 33 C LIG 1 -6.509 -1.332 1.878 0.00 0.00 +0.093 C BRANCH 33 34 ATOM 34 C LIG 1 -7.746 -1.744 1.090 0.00 0.00 +0.074 A ATOM 35 C LIG 1 -8.593 -0.713 0.437 0.00 0.00 +0.011 A ATOM 36 C LIG 1 -9.702 -1.163 -0.278 0.00 0.00 +0.050 A ATOM 37 C LIG 1 -10.551 -0.256 -0.926 0.00 0.00 +0.014 A ATOM 38 C LIG 1 -10.286 1.110 -0.858 0.00 0.00 +0.001 A ATOM 39 C LIG 1 -9.179 1.567 -0.145 0.00 0.00 +0.001 A ATOM 40 C LIG 1 -9.976 -2.607 -0.347 0.00 0.00 +0.272 A ATOM 41 O LIG 1 -10.940 -3.048 -0.962 0.00 0.00 -0.266 OA ATOM 42 N LIG 1 -9.091 -3.422 0.315 0.00 0.00 -0.242 N ATOM 43 H LIG 1 -9.268 -4.421 0.282 0.00 0.00 +0.192 HD ATOM 44 C LIG 1 -8.333 0.661 0.504 0.00 0.00 +0.010 A ATOM 45 N LIG 1 -7.999 -3.018 1.018 0.00 0.00 -0.175 NA ENDBRANCH 33 34 ENDBRANCH 31 33 ENDBRANCH 9 26 TORSDOF 6