REMARK Name = BDB052221 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.405 0.913 1.999 0.00 0.00 +0.170 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -3.654 0.254 2.468 0.00 0.00 -0.287 NA ATOM 3 C LIG 1 -4.902 0.943 2.095 0.00 0.00 +0.102 C ATOM 4 C LIG 1 -6.156 0.080 2.336 0.00 0.00 +0.125 C ATOM 5 N LIG 1 -6.112 -1.179 1.549 0.00 0.00 -0.174 NA ATOM 6 C LIG 1 -4.755 -1.620 1.146 0.00 0.00 +0.125 C ATOM 7 C LIG 1 -3.700 -1.195 2.188 0.00 0.00 +0.102 C BRANCH 5 8 ATOM 8 S LIG 1 -7.421 -1.593 0.572 0.00 0.00 +0.063 S ATOM 9 O LIG 1 -8.630 -1.162 1.244 0.00 0.00 -0.153 OA ATOM 10 O LIG 1 -7.267 -2.968 0.159 0.00 0.00 -0.153 OA BRANCH 8 11 ATOM 11 C LIG 1 -7.240 -0.555 -0.857 0.00 0.00 +0.136 A ATOM 12 C LIG 1 -6.731 -1.010 -2.073 0.00 0.00 +0.152 A ATOM 13 C LIG 1 -6.673 -0.170 -3.198 0.00 0.00 +0.035 A ATOM 14 C LIG 1 -7.146 1.138 -3.103 0.00 0.00 +0.002 A ATOM 15 C LIG 1 -7.681 1.598 -1.901 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -7.741 0.755 -0.787 0.00 0.00 +0.031 A BRANCH 12 17 ATOM 17 N LIG 1 -6.210 -2.348 -2.252 0.00 0.00 +0.058 N ATOM 18 O LIG 1 -5.080 -2.567 -1.798 0.00 0.00 -0.126 OA ATOM 19 O LIG 1 -6.890 -3.124 -2.934 0.00 0.00 -0.126 OA ENDBRANCH 12 17 ENDBRANCH 8 11 ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 20 ATOM 20 C LIG 1 -2.285 2.298 2.648 0.00 0.00 +0.322 C ATOM 21 O LIG 1 -2.816 3.331 2.267 0.00 0.00 -0.249 OA BRANCH 20 22 ATOM 22 O LIG 1 -1.537 2.294 3.771 0.00 0.00 -0.480 OA ATOM 23 H LIG 1 -1.579 3.218 4.094 0.00 0.00 +0.295 HD ENDBRANCH 20 22 ENDBRANCH 1 20 BRANCH 1 24 ATOM 24 C LIG 1 -2.257 1.046 0.467 0.00 0.00 +0.065 C BRANCH 24 28 ATOM 25 C LIG 1 1.806 1.959 -0.722 0.00 0.00 +0.121 A ATOM 26 C LIG 1 0.865 2.978 -0.566 0.00 0.00 +0.046 A ATOM 27 C LIG 1 -0.449 2.690 -0.190 0.00 0.00 +0.007 A ATOM 28 C LIG 1 -0.842 1.368 0.039 0.00 0.00 -0.045 A ATOM 29 C LIG 1 0.104 0.346 -0.115 0.00 0.00 +0.007 A ATOM 30 C LIG 1 1.418 0.639 -0.496 0.00 0.00 +0.046 A BRANCH 25 31 ATOM 31 O LIG 1 3.050 2.390 -1.086 0.00 0.00 -0.492 OA BRANCH 31 32 ATOM 32 C LIG 1 4.085 1.425 -1.289 0.00 0.00 +0.235 C BRANCH 32 33 ATOM 33 C LIG 1 4.778 1.079 0.027 0.00 0.00 +0.100 C BRANCH 33 36 ATOM 34 C LIG 1 4.661 -2.252 0.518 0.00 0.00 +0.088 C ATOM 35 C LIG 1 5.719 -1.335 0.063 0.00 0.00 +0.126 A ATOM 36 C LIG 1 5.807 0.025 -0.148 0.00 0.00 +0.086 A ATOM 37 N LIG 1 7.070 0.339 -0.593 0.00 0.00 -0.214 NA ATOM 38 C LIG 1 7.702 -0.820 -0.635 0.00 0.00 +0.228 A ATOM 39 O LIG 1 6.929 -1.885 -0.251 0.00 0.00 -0.440 OA BRANCH 38 40 ATOM 40 C LIG 1 9.081 -1.107 -1.021 0.00 0.00 +0.037 A ATOM 41 C LIG 1 9.944 -0.049 -1.346 0.00 0.00 +0.013 A ATOM 42 C LIG 1 11.269 -0.292 -1.717 0.00 0.00 +0.001 A ATOM 43 C LIG 1 11.748 -1.599 -1.769 0.00 0.00 +0.000 A ATOM 44 C LIG 1 10.904 -2.662 -1.454 0.00 0.00 +0.001 A ATOM 45 C LIG 1 9.579 -2.418 -1.081 0.00 0.00 +0.013 A ENDBRANCH 38 40 ENDBRANCH 33 36 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 25 31 ENDBRANCH 24 28 ENDBRANCH 1 24 TORSDOF 13