REMARK Name = BDB040126 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.699 0.347 -0.489 0.00 0.00 -0.263 N ATOM 2 C LIG 1 0.646 1.268 -0.479 0.00 0.00 +0.251 C ATOM 3 O LIG 1 0.607 2.449 -0.774 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -0.547 0.549 -0.015 0.00 0.00 +0.043 A ATOM 5 C LIG 1 -1.833 1.031 0.158 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -2.815 0.137 0.608 0.00 0.00 -0.032 A ATOM 7 C LIG 1 -2.459 -1.207 0.880 0.00 0.00 +0.017 A ATOM 8 C LIG 1 -1.146 -1.681 0.701 0.00 0.00 +0.061 A ATOM 9 C LIG 1 -0.198 -0.770 0.245 0.00 0.00 -0.006 A ATOM 10 C LIG 1 1.255 -0.968 -0.044 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 5.375 -0.244 -1.188 0.00 0.00 -0.033 A ATOM 12 C LIG 1 4.012 -0.422 -0.834 0.00 0.00 +0.028 A ATOM 13 C LIG 1 3.047 0.605 -0.867 0.00 0.00 +0.037 A ATOM 14 C LIG 1 3.465 1.867 -1.285 0.00 0.00 +0.023 A ATOM 15 C LIG 1 4.788 2.089 -1.662 0.00 0.00 +0.002 A ATOM 16 C LIG 1 5.719 1.050 -1.620 0.00 0.00 +0.004 A BRANCH 11 17 ATOM 17 C LIG 1 6.434 -1.486 -1.140 0.00 0.00 +0.063 C ATOM 18 C LIG 1 6.123 -2.694 -0.213 0.00 0.00 +0.175 C ATOM 19 O LIG 1 5.621 -3.466 -1.333 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 6.232 -2.538 -2.262 0.00 0.00 +0.175 C BRANCH 17 21 ATOM 21 C LIG 1 7.898 -1.057 -1.024 0.00 0.00 +0.182 C BRANCH 21 25 ATOM 22 C LIG 1 9.383 2.568 1.825 0.00 0.00 +0.069 C ATOM 23 C LIG 1 8.844 1.260 1.402 0.00 0.00 +0.080 A ATOM 24 N LIG 1 8.740 0.933 0.107 0.00 0.00 -0.157 NA ATOM 25 N LIG 1 8.188 -0.294 0.179 0.00 0.00 -0.182 N ATOM 26 N LIG 1 7.978 -0.815 1.404 0.00 0.00 -0.160 NA ATOM 27 C LIG 1 8.379 0.190 2.189 0.00 0.00 +0.159 A ENDBRANCH 21 25 ENDBRANCH 17 21 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 8 28 ATOM 28 C LIG 1 -0.778 -3.113 0.977 0.00 0.00 +0.418 C ATOM 29 F LIG 1 -1.787 -3.853 1.510 0.00 0.00 -0.166 F ATOM 30 F LIG 1 -0.382 -3.767 -0.149 0.00 0.00 -0.166 F ATOM 31 F LIG 1 0.264 -3.216 1.848 0.00 0.00 -0.166 F ENDBRANCH 8 28 BRANCH 6 32 ATOM 32 C LIG 1 -4.242 0.618 0.824 0.00 0.00 +0.120 C BRANCH 32 33 ATOM 33 N LIG 1 -5.240 -0.224 0.134 0.00 0.00 -0.293 NA ATOM 34 C LIG 1 -6.634 0.061 0.576 0.00 0.00 +0.074 C ATOM 35 C LIG 1 -7.101 1.521 0.240 0.00 0.00 +0.103 C ATOM 36 N LIG 1 -6.433 2.125 -0.930 0.00 0.00 -0.303 NA ATOM 37 C LIG 1 -7.229 3.201 -1.509 0.00 0.00 +0.105 C ATOM 38 C LIG 1 -6.086 1.101 -1.921 0.00 0.00 +0.099 C ATOM 39 C LIG 1 -5.179 -0.020 -1.339 0.00 0.00 +0.100 C BRANCH 34 40 ATOM 40 C LIG 1 -6.934 -0.329 2.057 0.00 0.00 +0.001 C ATOM 41 C LIG 1 -8.418 -0.147 2.404 0.00 0.00 +0.009 C ATOM 42 C LIG 1 -6.535 -1.780 2.353 0.00 0.00 +0.009 C ENDBRANCH 34 40 ENDBRANCH 32 33 ENDBRANCH 6 32 TORSDOF 8