REMARK Name = BDB050896 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.601 0.484 -0.242 0.00 0.00 +0.104 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -1.504 -0.679 -0.206 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -1.438 -1.288 -1.013 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -1.940 -1.263 0.962 0.00 0.00 +0.242 C ATOM 5 O LIG 1 -1.698 -0.821 2.086 0.00 0.00 -0.273 OA BRANCH 4 6 ATOM 6 C LIG 1 -2.757 -2.558 0.780 0.00 0.00 +0.200 C BRANCH 6 7 ATOM 7 O LIG 1 -3.080 -3.116 2.054 0.00 0.00 -0.383 OA ATOM 8 H LIG 1 -2.720 -2.495 2.720 0.00 0.00 +0.210 HD ENDBRANCH 6 7 BRANCH 6 9 ATOM 9 C LIG 1 -4.049 -2.287 0.002 0.00 0.00 +0.044 C BRANCH 9 10 ATOM 10 C LIG 1 -4.979 -3.507 -0.148 0.00 0.00 -0.014 C ATOM 11 C LIG 1 -4.313 -4.652 -0.914 0.00 0.00 +0.007 C ATOM 12 C LIG 1 -6.269 -3.090 -0.860 0.00 0.00 +0.007 C ENDBRANCH 9 10 ENDBRANCH 6 9 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 13 ATOM 13 C LIG 1 0.773 0.113 0.401 0.00 0.00 +0.165 C BRANCH 13 14 ATOM 14 O LIG 1 1.177 -1.141 -0.190 0.00 0.00 -0.387 OA ATOM 15 H LIG 1 1.502 -1.708 0.544 0.00 0.00 +0.210 HD ENDBRANCH 13 14 BRANCH 13 16 ATOM 16 C LIG 1 1.888 1.146 0.116 0.00 0.00 +0.167 C BRANCH 16 17 ATOM 17 O LIG 1 2.201 1.165 -1.281 0.00 0.00 -0.388 OA ATOM 18 H LIG 1 2.320 0.229 -1.553 0.00 0.00 +0.210 HD ENDBRANCH 16 17 BRANCH 16 19 ATOM 19 C LIG 1 3.166 1.007 0.943 0.00 0.00 +0.218 C BRANCH 19 20 ATOM 20 S LIG 1 3.933 -0.597 0.870 0.00 0.00 +0.032 S ATOM 21 O LIG 1 4.358 -0.879 -0.480 0.00 0.00 -0.158 OA ATOM 22 O LIG 1 3.107 -1.526 1.615 0.00 0.00 -0.158 OA BRANCH 20 23 ATOM 23 N LIG 1 5.295 -0.365 1.815 0.00 0.00 -0.194 NA ATOM 24 H LIG 1 5.405 -1.057 2.558 0.00 0.00 +0.148 HD BRANCH 23 25 ATOM 25 C LIG 1 6.509 0.205 1.220 0.00 0.00 +0.105 C BRANCH 25 26 ATOM 26 C LIG 1 7.456 -0.914 0.794 0.00 0.00 +0.017 C BRANCH 26 28 ATOM 27 C LIG 1 9.608 0.449 0.938 0.00 0.00 +0.004 C ATOM 28 C LIG 1 8.702 -0.405 0.066 0.00 0.00 -0.002 C ENDBRANCH 26 28 ENDBRANCH 25 26 ENDBRANCH 23 25 ENDBRANCH 20 23 ENDBRANCH 19 20 ENDBRANCH 16 19 ENDBRANCH 13 16 ENDBRANCH 1 13 BRANCH 1 29 ATOM 29 C LIG 1 -1.256 1.748 0.361 0.00 0.00 +0.028 C BRANCH 29 30 ATOM 30 C LIG 1 -2.304 2.439 -0.547 0.00 0.00 -0.009 C ATOM 31 C LIG 1 -3.542 1.574 -0.830 0.00 0.00 +0.003 C ATOM 32 C LIG 1 -4.606 2.322 -1.632 0.00 0.00 +0.000 C ATOM 33 C LIG 1 -4.998 3.638 -0.972 0.00 0.00 +0.000 C ATOM 34 C LIG 1 -3.776 4.513 -0.723 0.00 0.00 +0.000 C ATOM 35 C LIG 1 -2.722 3.776 0.097 0.00 0.00 +0.003 C ENDBRANCH 29 30 ENDBRANCH 1 29 TORSDOF 17