REMARK Name = BDB045159 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.624 -1.143 -2.807 0.00 0.00 -0.044 A ATOM 2 C LIG 1 -0.657 -1.577 -2.425 0.00 0.00 +0.049 A ATOM 3 C LIG 1 -1.796 -0.888 -2.848 0.00 0.00 +0.121 A ATOM 4 C LIG 1 -1.647 0.246 -3.651 0.00 0.00 +0.045 A ATOM 5 C LIG 1 -0.381 0.689 -4.033 0.00 0.00 +0.004 A ATOM 6 C LIG 1 0.752 -0.003 -3.611 0.00 0.00 +0.004 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 1.857 -1.869 -2.331 0.00 0.00 +0.035 C BRANCH 7 8 ATOM 8 C LIG 1 2.405 -1.252 -1.038 0.00 0.00 +0.010 C BRANCH 8 13 ATOM 9 C LIG 1 4.817 0.268 2.192 0.00 0.00 +0.403 C ATOM 10 N LIG 1 4.673 -0.440 1.027 0.00 0.00 -0.266 N ATOM 11 C LIG 1 5.229 -0.070 -0.262 0.00 0.00 +0.126 C ATOM 12 C LIG 1 5.015 -1.319 -1.114 0.00 0.00 +0.119 C ATOM 13 C LIG 1 3.709 -1.922 -0.549 0.00 0.00 +0.022 C ATOM 14 C LIG 1 3.906 -1.666 0.957 0.00 0.00 +0.115 C ATOM 15 O LIG 1 4.344 -0.084 3.265 0.00 0.00 -0.226 OA BRANCH 12 16 ATOM 16 C LIG 1 5.029 -1.015 -2.587 0.00 0.00 +0.310 C ATOM 17 O LIG 1 4.863 0.090 -3.078 0.00 0.00 -0.251 OA BRANCH 16 18 ATOM 18 O LIG 1 5.237 -2.115 -3.347 0.00 0.00 -0.480 OA ATOM 19 H LIG 1 5.367 -2.942 -2.846 0.00 0.00 +0.295 HD ENDBRANCH 16 18 ENDBRANCH 12 16 BRANCH 9 20 ATOM 20 O LIG 1 5.548 1.399 2.008 0.00 0.00 -0.451 OA BRANCH 20 22 ATOM 21 C LIG 1 6.539 3.411 2.826 0.00 0.00 +0.048 C ATOM 22 C LIG 1 5.719 2.189 3.190 0.00 0.00 +0.230 C ENDBRANCH 20 22 ENDBRANCH 9 20 ENDBRANCH 8 13 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 3 23 ATOM 23 O LIG 1 -3.093 -1.200 -2.553 0.00 0.00 -0.492 OA BRANCH 23 24 ATOM 24 C LIG 1 -3.374 -2.365 -1.779 0.00 0.00 +0.235 C BRANCH 24 25 ATOM 25 C LIG 1 -3.292 -2.105 -0.274 0.00 0.00 +0.100 C BRANCH 25 26 ATOM 26 C LIG 1 -4.331 -1.163 0.228 0.00 0.00 +0.086 A ATOM 27 C LIG 1 -5.702 -1.300 0.284 0.00 0.00 +0.126 A ATOM 28 C LIG 1 -6.666 -2.341 -0.111 0.00 0.00 +0.088 C ATOM 29 O LIG 1 -6.216 -0.164 0.841 0.00 0.00 -0.440 OA ATOM 30 C LIG 1 -5.118 0.612 1.110 0.00 0.00 +0.228 A ATOM 31 N LIG 1 -3.973 0.049 0.776 0.00 0.00 -0.214 NA BRANCH 30 32 ATOM 32 C LIG 1 -5.362 1.916 1.720 0.00 0.00 +0.037 A ATOM 33 C LIG 1 -6.655 2.360 2.037 0.00 0.00 +0.013 A ATOM 34 C LIG 1 -6.857 3.614 2.620 0.00 0.00 +0.001 A ATOM 35 C LIG 1 -5.769 4.441 2.894 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -4.479 4.015 2.586 0.00 0.00 +0.001 A ATOM 37 C LIG 1 -4.278 2.762 2.002 0.00 0.00 +0.013 A ENDBRANCH 30 32 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 3 23 TORSDOF 12