REMARK Name = BDB033380 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.024 -0.655 -2.591 0.00 0.00 +0.167 A ATOM 2 C LIG 1 -4.218 0.013 -2.339 0.00 0.00 +0.186 A ATOM 3 C LIG 1 -5.332 -0.477 -2.991 0.00 0.00 +0.162 A ATOM 4 N LIG 1 -5.328 -1.567 -3.784 0.00 0.00 -0.240 NA ATOM 5 C LIG 1 -4.135 -2.155 -3.930 0.00 0.00 +0.223 A ATOM 6 N LIG 1 -2.978 -1.748 -3.389 0.00 0.00 -0.217 NA ENDROOT BRANCH 1 12 ATOM 7 N LIG 1 2.957 0.276 -0.576 0.00 0.00 -0.300 NA ATOM 8 C LIG 1 2.460 -1.081 -0.861 0.00 0.00 +0.085 C ATOM 9 C LIG 1 1.457 -1.131 -2.013 0.00 0.00 +0.025 C ATOM 10 C LIG 1 0.234 -0.270 -1.679 0.00 0.00 +0.004 C ATOM 11 C LIG 1 -1.014 -1.044 -1.195 0.00 0.00 +0.115 C ATOM 12 N LIG 1 -1.806 -0.167 -2.044 0.00 0.00 -0.311 N ATOM 13 C LIG 1 -0.654 0.027 -2.908 0.00 0.00 +0.115 C ATOM 14 C LIG 1 0.587 0.951 -0.813 0.00 0.00 +0.025 C ATOM 15 C LIG 1 2.046 1.336 -1.039 0.00 0.00 +0.085 C BRANCH 7 16 ATOM 16 C LIG 1 4.321 0.511 -1.080 0.00 0.00 +0.116 C BRANCH 16 20 ATOM 17 C LIG 1 7.920 0.922 0.949 0.00 0.00 +0.102 C ATOM 18 C LIG 1 7.824 -0.155 -0.148 0.00 0.00 +0.180 C ATOM 19 O LIG 1 6.677 0.059 -0.967 0.00 0.00 -0.374 OA ATOM 20 C LIG 1 5.440 -0.190 -0.270 0.00 0.00 +0.132 C ATOM 21 C LIG 1 5.495 0.282 1.196 0.00 0.00 +0.034 C ATOM 22 C LIG 1 6.527 1.389 1.390 0.00 0.00 +0.025 C BRANCH 17 23 ATOM 23 N LIG 1 8.661 0.365 2.101 0.00 0.00 -0.189 NA ATOM 24 H LIG 1 8.179 -0.325 2.680 0.00 0.00 +0.148 HD BRANCH 23 25 ATOM 25 S LIG 1 9.638 1.376 3.014 0.00 0.00 +0.029 S ATOM 26 O LIG 1 9.062 2.701 2.987 0.00 0.00 -0.158 OA ATOM 27 O LIG 1 9.863 0.677 4.259 0.00 0.00 -0.158 OA BRANCH 25 29 ATOM 28 C LIG 1 11.769 0.011 1.911 0.00 0.00 +0.029 C ATOM 29 C LIG 1 11.164 1.389 2.079 0.00 0.00 +0.181 C ENDBRANCH 25 29 ENDBRANCH 23 25 ENDBRANCH 17 23 ENDBRANCH 16 20 ENDBRANCH 7 16 ENDBRANCH 1 12 BRANCH 2 30 ATOM 30 O LIG 1 -4.391 1.151 -1.597 0.00 0.00 -0.450 OA BRANCH 30 31 ATOM 31 C LIG 1 -3.820 1.224 -0.348 0.00 0.00 +0.141 A ATOM 32 C LIG 1 -4.013 0.298 0.687 0.00 0.00 +0.082 A ATOM 33 C LIG 1 -3.320 0.448 1.897 0.00 0.00 +0.055 A ATOM 34 C LIG 1 -2.523 1.567 2.095 0.00 0.00 +0.124 A ATOM 35 F LIG 1 -1.877 1.720 3.257 0.00 0.00 -0.205 F ATOM 36 C LIG 1 -2.390 2.535 1.107 0.00 0.00 +0.042 A ATOM 37 C LIG 1 -3.040 2.364 -0.116 0.00 0.00 +0.050 A BRANCH 32 38 ATOM 38 C LIG 1 -4.813 -0.921 0.536 0.00 0.00 +0.251 C ATOM 39 N LIG 1 -6.217 -0.885 0.439 0.00 0.00 -0.289 N ATOM 40 O LIG 1 -4.158 -1.965 0.487 0.00 0.00 -0.270 OA BRANCH 39 41 ATOM 41 C LIG 1 -7.152 0.187 0.920 0.00 0.00 +0.105 C ATOM 42 C LIG 1 -7.408 1.402 -0.014 0.00 0.00 +0.135 C ATOM 43 C LIG 1 -7.661 2.220 1.278 0.00 0.00 +0.035 C ATOM 44 C LIG 1 -6.767 1.196 2.018 0.00 0.00 +0.027 C BRANCH 42 45 ATOM 45 O LIG 1 -8.505 1.298 -0.943 0.00 0.00 -0.390 OA ATOM 46 H LIG 1 -9.284 1.057 -0.413 0.00 0.00 +0.210 HD ENDBRANCH 42 45 ENDBRANCH 39 41 BRANCH 39 47 ATOM 47 C LIG 1 -6.839 -2.192 0.097 0.00 0.00 +0.071 C ATOM 48 C LIG 1 -7.130 -3.011 1.358 0.00 0.00 +0.028 C ATOM 49 C LIG 1 -8.092 -2.073 -0.777 0.00 0.00 +0.028 C ENDBRANCH 39 47 ENDBRANCH 32 38 ENDBRANCH 30 31 ENDBRANCH 2 30 TORSDOF 12