REMARK Name = BDB039247 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.458 1.004 -0.343 0.00 0.00 +0.403 C ATOM 2 N LIG 1 5.541 -0.016 -0.161 0.00 0.00 -0.263 N ATOM 3 C LIG 1 4.160 0.372 0.102 0.00 0.00 +0.148 C ATOM 4 C LIG 1 3.162 -0.757 0.038 0.00 0.00 +0.001 A ATOM 5 C LIG 1 3.561 -2.093 -0.194 0.00 0.00 -0.039 A ATOM 6 C LIG 1 2.612 -3.121 -0.258 0.00 0.00 +0.006 A ATOM 7 C LIG 1 1.250 -2.872 -0.073 0.00 0.00 +0.028 A ATOM 8 C LIG 1 0.861 -1.549 0.171 0.00 0.00 +0.069 A ATOM 9 N LIG 1 -0.360 -0.935 0.385 0.00 0.00 -0.324 N ATOM 10 C LIG 1 -0.121 0.412 0.610 0.00 0.00 +0.114 A ATOM 11 N LIG 1 1.164 0.679 0.495 0.00 0.00 -0.232 NA ATOM 12 C LIG 1 5.018 -2.405 -0.432 0.00 0.00 +0.054 C ATOM 13 C LIG 1 1.787 -0.512 0.231 0.00 0.00 +0.094 A ATOM 14 C LIG 1 5.931 -1.368 0.216 0.00 0.00 +0.116 C ATOM 15 O LIG 1 6.154 2.188 -0.441 0.00 0.00 -0.226 OA ENDROOT BRANCH 10 16 ATOM 16 C LIG 1 -1.168 1.448 0.933 0.00 0.00 +0.058 C ATOM 17 C LIG 1 -1.838 1.950 -0.358 0.00 0.00 +0.028 C ATOM 18 C LIG 1 -2.377 3.365 -0.195 0.00 0.00 +0.110 C ATOM 19 N LIG 1 -1.273 4.301 0.094 0.00 0.00 -0.181 NA ATOM 20 C LIG 1 -0.117 3.756 0.847 0.00 0.00 +0.110 C ATOM 21 C LIG 1 -0.569 2.612 1.748 0.00 0.00 +0.028 C BRANCH 19 22 ATOM 22 S LIG 1 -1.642 5.941 0.244 0.00 0.00 +0.029 S ATOM 23 O LIG 1 -0.405 6.691 0.212 0.00 0.00 -0.158 OA ATOM 24 O LIG 1 -2.729 6.240 -0.663 0.00 0.00 -0.158 OA ATOM 25 C LIG 1 -2.286 6.030 1.903 0.00 0.00 +0.215 C ENDBRANCH 19 22 ENDBRANCH 10 16 BRANCH 1 27 ATOM 26 C LIG 1 8.713 1.579 -0.601 0.00 0.00 +0.282 C ATOM 27 O LIG 1 7.741 0.552 -0.403 0.00 0.00 -0.454 OA ENDBRANCH 1 27 BRANCH 9 28 ATOM 28 C LIG 1 -1.674 -1.586 0.360 0.00 0.00 +0.090 C ATOM 29 C LIG 1 -1.835 -2.555 1.536 0.00 0.00 +0.031 C BRANCH 28 30 ATOM 30 C LIG 1 -1.969 -2.225 -1.014 0.00 0.00 +0.060 C BRANCH 30 31 ATOM 31 C LIG 1 -3.440 -2.481 -1.252 0.00 0.00 -0.045 A ATOM 32 C LIG 1 -4.005 -3.728 -0.950 0.00 0.00 +0.018 A ATOM 33 C LIG 1 -5.370 -3.959 -1.167 0.00 0.00 +0.059 A ATOM 34 C LIG 1 -6.173 -2.955 -1.718 0.00 0.00 +0.015 A ATOM 35 C LIG 1 -5.616 -1.712 -2.020 0.00 0.00 +0.001 A ATOM 36 C LIG 1 -4.260 -1.475 -1.783 0.00 0.00 +0.004 A BRANCH 33 37 ATOM 37 C LIG 1 -5.914 -5.296 -0.833 0.00 0.00 +0.337 C ATOM 38 O LIG 1 -5.285 -6.327 -0.990 0.00 0.00 -0.245 OA BRANCH 37 39 ATOM 39 O LIG 1 -7.148 -5.249 -0.289 0.00 0.00 -0.477 OA ATOM 40 H LIG 1 -7.465 -4.355 -0.064 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 33 37 ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 9 28 TORSDOF 8