REMARK Name = BDB042029 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.419 1.940 2.083 0.00 0.00 +0.122 C ENDROOT BRANCH 1 8 ATOM 2 N LIG 1 5.378 -0.833 -0.093 0.00 0.00 -0.282 N ATOM 3 C LIG 1 4.928 -1.431 1.073 0.00 0.00 +0.248 C ATOM 4 O LIG 1 5.425 -2.362 1.675 0.00 0.00 -0.270 OA ATOM 5 C LIG 1 3.735 -0.692 1.496 0.00 0.00 +0.044 A ATOM 6 C LIG 1 3.537 0.361 0.602 0.00 0.00 -0.018 A ATOM 7 C LIG 1 2.476 1.234 0.772 0.00 0.00 +0.013 A ATOM 8 C LIG 1 1.610 1.033 1.865 0.00 0.00 +0.002 A ATOM 9 C LIG 1 1.847 -0.041 2.751 0.00 0.00 +0.129 A ATOM 10 F LIG 1 1.038 -0.223 3.805 0.00 0.00 -0.205 F ATOM 11 C LIG 1 2.914 -0.917 2.580 0.00 0.00 +0.052 A ATOM 12 C LIG 1 4.592 0.340 -0.457 0.00 0.00 +0.144 C BRANCH 2 19 ATOM 13 O LIG 1 10.226 -0.475 -2.674 0.00 0.00 -0.275 OA ATOM 14 C LIG 1 9.189 -0.740 -2.074 0.00 0.00 +0.219 C ATOM 15 N LIG 1 8.013 -0.941 -2.751 0.00 0.00 -0.255 N ATOM 16 H LIG 1 8.062 -0.790 -3.750 0.00 0.00 +0.158 HD ATOM 17 C LIG 1 6.744 -0.961 -2.219 0.00 0.00 +0.240 C ATOM 18 O LIG 1 5.769 -0.836 -2.957 0.00 0.00 -0.273 OA ATOM 19 C LIG 1 6.661 -1.178 -0.699 0.00 0.00 +0.163 C ATOM 20 C LIG 1 7.803 -0.421 -0.018 0.00 0.00 +0.041 C ATOM 21 C LIG 1 9.137 -0.893 -0.573 0.00 0.00 +0.098 C ENDBRANCH 2 19 ENDBRANCH 1 8 BRANCH 1 22 ATOM 22 N LIG 1 -0.830 1.384 1.558 0.00 0.00 -0.296 NA ATOM 23 C LIG 1 -0.868 1.316 0.085 0.00 0.00 +0.100 C ATOM 24 C LIG 1 -2.292 1.311 -0.537 0.00 0.00 +0.100 C ATOM 25 N LIG 1 -3.291 0.681 0.345 0.00 0.00 -0.289 NA ATOM 26 C LIG 1 -3.341 1.443 1.620 0.00 0.00 +0.100 C ATOM 27 C LIG 1 -2.004 2.103 2.061 0.00 0.00 +0.100 C BRANCH 25 28 ATOM 28 C LIG 1 -4.638 0.584 -0.297 0.00 0.00 +0.123 C BRANCH 28 29 ATOM 29 C LIG 1 -4.624 -0.235 -1.590 0.00 0.00 +0.009 A ATOM 30 C LIG 1 -5.328 0.221 -2.710 0.00 0.00 +0.128 A ATOM 31 F LIG 1 -5.984 1.389 -2.663 0.00 0.00 -0.205 F ATOM 32 C LIG 1 -5.361 -0.509 -3.897 0.00 0.00 +0.039 A ATOM 33 C LIG 1 -4.685 -1.724 -3.981 0.00 0.00 +0.003 A ATOM 34 C LIG 1 -3.979 -2.202 -2.878 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -3.950 -1.466 -1.691 0.00 0.00 +0.008 A ENDBRANCH 28 29 BRANCH 28 36 ATOM 36 C LIG 1 -5.714 0.026 0.637 0.00 0.00 +0.009 A ATOM 37 C LIG 1 -6.954 0.667 0.732 0.00 0.00 +0.128 A ATOM 38 F LIG 1 -7.188 1.787 0.034 0.00 0.00 -0.205 F ATOM 39 C LIG 1 -7.968 0.175 1.552 0.00 0.00 +0.039 A ATOM 40 C LIG 1 -7.755 -0.983 2.296 0.00 0.00 +0.003 A ATOM 41 C LIG 1 -6.530 -1.642 2.217 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -5.517 -1.144 1.393 0.00 0.00 +0.008 A ENDBRANCH 28 36 ENDBRANCH 25 28 ENDBRANCH 1 22 TORSDOF 6