REMARK Name = BDB055974 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.700 2.499 -2.232 0.00 0.00 +0.133 C ENDROOT BRANCH 1 2 ATOM 2 O LIG 1 1.668 2.355 -3.278 0.00 0.00 -0.390 OA ATOM 3 H LIG 1 1.183 2.263 -4.117 0.00 0.00 +0.210 HD ENDBRANCH 1 2 BRANCH 1 4 ATOM 4 C LIG 1 -0.254 1.292 -2.257 0.00 0.00 +0.045 C BRANCH 4 5 ATOM 5 C LIG 1 -1.705 1.626 -1.848 0.00 0.00 +0.077 C BRANCH 5 6 ATOM 6 C LIG 1 -2.384 0.323 -1.429 0.00 0.00 +0.216 C ATOM 7 N LIG 1 -3.174 0.431 -0.303 0.00 0.00 -0.312 N ATOM 8 H LIG 1 -3.368 1.353 0.062 0.00 0.00 +0.149 HD ATOM 9 O LIG 1 -2.244 -0.725 -2.052 0.00 0.00 -0.276 OA BRANCH 7 10 ATOM 10 C LIG 1 -3.885 -0.719 0.235 0.00 0.00 +0.079 C ATOM 11 C LIG 1 -5.191 -1.029 -0.537 0.00 0.00 +0.012 C ATOM 12 C LIG 1 -5.751 -2.366 -0.015 0.00 0.00 +0.040 C ATOM 13 C LIG 1 -6.054 -2.258 1.492 0.00 0.00 +0.067 C ATOM 14 C LIG 1 -4.764 -1.899 2.254 0.00 0.00 +0.040 C ATOM 15 C LIG 1 -7.098 -1.152 1.719 0.00 0.00 +0.038 C ATOM 16 C LIG 1 -6.554 0.192 1.209 0.00 0.00 -0.008 C ATOM 17 C LIG 1 -5.263 0.536 1.969 0.00 0.00 +0.009 C ATOM 18 C LIG 1 -6.240 0.074 -0.292 0.00 0.00 +0.009 C ATOM 19 C LIG 1 -4.201 -0.559 1.741 0.00 0.00 +0.012 C BRANCH 13 20 ATOM 20 O LIG 1 -6.546 -3.497 1.979 0.00 0.00 -0.389 OA ATOM 21 H LIG 1 -7.362 -3.710 1.493 0.00 0.00 +0.210 HD ENDBRANCH 13 20 ENDBRANCH 7 10 ENDBRANCH 5 6 BRANCH 5 23 ATOM 22 C LIG 1 -3.817 2.859 -2.588 0.00 0.00 +0.004 C ATOM 23 C LIG 1 -2.478 2.272 -3.011 0.00 0.00 +0.009 C ENDBRANCH 5 23 ENDBRANCH 4 5 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 C LIG 1 1.452 2.760 -0.893 0.00 0.00 +0.094 C BRANCH 24 25 ATOM 25 N LIG 1 0.538 2.752 0.270 0.00 0.00 -0.324 NA ATOM 26 H LIG 1 0.438 1.762 0.526 0.00 0.00 +0.119 HD ATOM 27 H LIG 1 1.040 3.146 1.064 0.00 0.00 +0.119 HD ENDBRANCH 24 25 BRANCH 24 28 ATOM 28 C LIG 1 2.702 1.854 -0.626 0.00 0.00 +0.106 C BRANCH 28 29 ATOM 29 N LIG 1 2.369 0.549 0.008 0.00 0.00 -0.286 NA ATOM 30 C LIG 1 3.122 0.218 1.249 0.00 0.00 +0.033 C ATOM 31 C LIG 1 2.949 1.299 2.344 0.00 0.00 +0.029 C ATOM 32 C LIG 1 2.571 -1.089 1.878 0.00 0.00 +0.029 C ATOM 33 C LIG 1 4.628 0.052 0.930 0.00 0.00 +0.135 C ATOM 34 N LIG 1 4.901 -0.877 -0.167 0.00 0.00 -0.268 N ATOM 35 C LIG 1 3.976 -1.061 -1.200 0.00 0.00 +0.234 C ATOM 36 O LIG 1 4.235 -1.682 -2.237 0.00 0.00 -0.274 OA ATOM 37 C LIG 1 2.545 -0.536 -0.999 0.00 0.00 +0.181 C BRANCH 34 38 ATOM 38 C LIG 1 6.133 -1.616 -0.152 0.00 0.00 +0.042 A ATOM 39 C LIG 1 7.384 -1.053 0.198 0.00 0.00 -0.029 A ATOM 40 C LIG 1 7.609 0.420 0.413 0.00 0.00 +0.045 C ATOM 41 C LIG 1 8.517 -1.889 0.296 0.00 0.00 +0.008 A ATOM 42 C LIG 1 8.433 -3.250 0.015 0.00 0.00 +0.039 A ATOM 43 C LIG 1 7.216 -3.785 -0.369 0.00 0.00 +0.125 A ATOM 44 F LIG 1 7.129 -5.094 -0.642 0.00 0.00 -0.205 F ATOM 45 C LIG 1 6.080 -2.989 -0.456 0.00 0.00 +0.062 A ENDBRANCH 34 38 ENDBRANCH 28 29 ENDBRANCH 24 28 ENDBRANCH 1 24 TORSDOF 12