REMARK Name = BDB040127 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.662 1.080 1.257 0.00 0.00 -0.263 N ATOM 2 C LIG 1 0.830 -0.041 1.170 0.00 0.00 +0.251 C ATOM 3 O LIG 1 1.086 -1.231 1.134 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -0.551 0.454 1.125 0.00 0.00 +0.043 A ATOM 5 C LIG 1 -1.725 -0.273 1.032 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -2.933 0.436 0.996 0.00 0.00 -0.032 A ATOM 7 C LIG 1 -2.914 1.852 1.064 0.00 0.00 +0.017 A ATOM 8 C LIG 1 -1.710 2.575 1.160 0.00 0.00 +0.061 A ATOM 9 C LIG 1 -0.528 1.842 1.187 0.00 0.00 -0.006 A ATOM 10 C LIG 1 0.887 2.314 1.277 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 5.240 -0.152 1.314 0.00 0.00 -0.033 A ATOM 12 C LIG 1 3.825 -0.110 1.261 0.00 0.00 +0.028 A ATOM 13 C LIG 1 3.084 1.081 1.314 0.00 0.00 +0.037 A ATOM 14 C LIG 1 3.795 2.281 1.422 0.00 0.00 +0.023 A ATOM 15 C LIG 1 5.189 2.285 1.472 0.00 0.00 +0.002 A ATOM 16 C LIG 1 5.896 1.085 1.419 0.00 0.00 +0.004 A BRANCH 11 17 ATOM 17 C LIG 1 6.036 -1.540 1.244 0.00 0.00 +0.062 C ATOM 18 C LIG 1 5.471 -2.711 2.099 0.00 0.00 +0.175 C ATOM 19 O LIG 1 6.815 -3.073 2.520 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 7.262 -1.733 2.179 0.00 0.00 +0.175 C BRANCH 17 21 ATOM 21 C LIG 1 6.260 -2.000 -0.204 0.00 0.00 +0.161 C BRANCH 21 26 ATOM 22 C LIG 1 10.428 -0.339 -2.432 0.00 0.00 +0.069 C ATOM 23 C LIG 1 9.075 -0.550 -1.886 0.00 0.00 +0.080 A ATOM 24 N LIG 1 8.080 0.368 -2.095 0.00 0.00 -0.135 NA ATOM 25 N LIG 1 6.976 -0.078 -1.513 0.00 0.00 -0.065 NA ATOM 26 N LIG 1 7.274 -1.244 -0.918 0.00 0.00 -0.250 N ATOM 27 C LIG 1 8.573 -1.593 -1.141 0.00 0.00 +0.133 A ENDBRANCH 21 26 ENDBRANCH 17 21 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 8 28 ATOM 28 C LIG 1 -1.693 4.078 1.218 0.00 0.00 +0.418 C ATOM 29 F LIG 1 -1.064 4.626 0.142 0.00 0.00 -0.166 F ATOM 30 F LIG 1 -1.024 4.542 2.310 0.00 0.00 -0.166 F ATOM 31 F LIG 1 -2.928 4.646 1.265 0.00 0.00 -0.166 F ENDBRANCH 8 28 BRANCH 6 32 ATOM 32 C LIG 1 -4.254 -0.303 0.896 0.00 0.00 +0.120 C BRANCH 32 33 ATOM 33 N LIG 1 -5.060 0.126 -0.260 0.00 0.00 -0.293 NA ATOM 34 C LIG 1 -6.464 -0.367 -0.149 0.00 0.00 +0.074 C ATOM 35 C LIG 1 -6.597 -1.885 -0.510 0.00 0.00 +0.103 C ATOM 36 N LIG 1 -5.943 -2.364 -1.739 0.00 0.00 -0.303 NA ATOM 37 C LIG 1 -6.729 -2.125 -2.943 0.00 0.00 +0.105 C ATOM 38 C LIG 1 -4.582 -1.816 -1.850 0.00 0.00 +0.099 C ATOM 39 C LIG 1 -4.467 -0.305 -1.547 0.00 0.00 +0.100 C BRANCH 34 40 ATOM 40 C LIG 1 -7.425 0.594 -0.922 0.00 0.00 +0.001 C ATOM 41 C LIG 1 -8.891 0.153 -0.831 0.00 0.00 +0.009 C ATOM 42 C LIG 1 -7.317 2.033 -0.389 0.00 0.00 +0.009 C ENDBRANCH 34 40 ENDBRANCH 32 33 ENDBRANCH 6 32 TORSDOF 8