REMARK Name = BDB033265 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.868 1.884 -0.106 0.00 0.00 -0.311 N ATOM 2 C LIG 1 -1.804 2.368 0.721 0.00 0.00 +0.115 C ATOM 3 C LIG 1 -0.906 1.295 0.052 0.00 0.00 +0.004 C ATOM 4 C LIG 1 -0.828 -0.020 0.849 0.00 0.00 +0.025 C ATOM 5 C LIG 1 0.378 -0.827 0.376 0.00 0.00 +0.085 C ATOM 6 N LIG 1 1.644 -0.137 0.693 0.00 0.00 -0.300 NA ATOM 7 C LIG 1 1.553 1.327 0.546 0.00 0.00 +0.085 C ATOM 8 C LIG 1 0.467 1.774 -0.432 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -1.977 1.315 -1.068 0.00 0.00 +0.115 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -4.948 2.178 -1.365 0.00 0.00 +0.186 A ATOM 11 C LIG 1 -4.112 2.510 -0.301 0.00 0.00 +0.167 A ATOM 12 N LIG 1 -4.484 3.427 0.623 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -5.676 4.016 0.463 0.00 0.00 +0.223 A ATOM 14 N LIG 1 -6.540 3.790 -0.533 0.00 0.00 -0.240 NA ATOM 15 C LIG 1 -6.141 2.876 -1.438 0.00 0.00 +0.162 A BRANCH 10 16 ATOM 16 O LIG 1 -4.548 1.253 -2.297 0.00 0.00 -0.450 OA BRANCH 16 18 ATOM 17 C LIG 1 -5.982 -0.707 -2.155 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -5.512 0.430 -2.826 0.00 0.00 +0.141 A ATOM 19 C LIG 1 -5.954 0.708 -4.125 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -6.891 -0.128 -4.733 0.00 0.00 +0.042 A ATOM 21 C LIG 1 -7.353 -1.252 -4.054 0.00 0.00 +0.124 A ATOM 22 F LIG 1 -8.237 -2.062 -4.650 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -6.897 -1.560 -2.779 0.00 0.00 +0.055 A BRANCH 17 25 ATOM 24 N LIG 1 -6.247 -1.023 0.296 0.00 0.00 -0.295 N ATOM 25 C LIG 1 -5.435 -1.114 -0.847 0.00 0.00 +0.250 C ATOM 26 O LIG 1 -4.293 -1.569 -0.851 0.00 0.00 -0.270 OA BRANCH 24 27 ATOM 27 C LIG 1 -5.639 -1.467 1.571 0.00 0.00 +0.070 C ATOM 28 C LIG 1 -6.629 -2.089 2.555 0.00 0.00 +0.028 C ATOM 29 C LIG 1 -4.860 -0.332 2.240 0.00 0.00 +0.028 C ENDBRANCH 24 27 BRANCH 24 31 ATOM 30 C LIG 1 -8.754 -1.045 0.229 0.00 0.00 +0.024 C ATOM 31 C LIG 1 -7.480 -0.220 0.337 0.00 0.00 +0.105 C ENDBRANCH 24 31 ENDBRANCH 17 25 ENDBRANCH 16 18 ENDBRANCH 10 16 ENDBRANCH 1 11 BRANCH 6 32 ATOM 32 C LIG 1 2.764 -0.725 -0.062 0.00 0.00 +0.116 C BRANCH 32 33 ATOM 33 C LIG 1 4.055 -0.915 0.769 0.00 0.00 +0.132 C ATOM 34 O LIG 1 5.012 -1.581 -0.078 0.00 0.00 -0.374 OA ATOM 35 C LIG 1 6.211 -1.925 0.619 0.00 0.00 +0.180 C ATOM 36 C LIG 1 6.932 -0.670 1.123 0.00 0.00 +0.103 C ATOM 37 C LIG 1 5.986 0.144 2.007 0.00 0.00 +0.025 C ATOM 38 C LIG 1 4.659 0.394 1.291 0.00 0.00 +0.034 C BRANCH 36 39 ATOM 39 N LIG 1 8.134 -1.067 1.886 0.00 0.00 -0.174 NA ATOM 40 H LIG 1 7.957 -1.256 2.874 0.00 0.00 +0.149 HD BRANCH 39 41 ATOM 41 S LIG 1 9.512 -0.125 1.771 0.00 0.00 +0.097 S ATOM 42 O LIG 1 9.116 1.247 1.573 0.00 0.00 -0.141 OA ATOM 43 O LIG 1 10.331 -0.523 2.891 0.00 0.00 -0.141 OA BRANCH 41 44 ATOM 44 N LIG 1 10.198 -0.733 0.364 0.00 0.00 -0.170 NA ATOM 45 C LIG 1 10.609 -2.148 0.400 0.00 0.00 +0.132 C BRANCH 44 46 ATOM 46 C LIG 1 9.672 -0.283 -0.941 0.00 0.00 +0.107 C ATOM 47 C LIG 1 10.823 0.092 -1.863 0.00 0.00 +0.022 C ENDBRANCH 44 46 ENDBRANCH 41 44 ENDBRANCH 39 41 ENDBRANCH 36 39 ENDBRANCH 32 33 ENDBRANCH 6 32 TORSDOF 12