REMARK Name = BDB039191 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -6.787 1.408 -0.648 0.00 0.00 +0.403 C ATOM 2 N LIG 1 -5.650 1.607 0.114 0.00 0.00 -0.263 N ATOM 3 C LIG 1 -4.540 0.682 -0.090 0.00 0.00 +0.148 C ATOM 4 C LIG 1 -3.244 1.100 0.558 0.00 0.00 +0.001 A ATOM 5 C LIG 1 -3.147 2.266 1.351 0.00 0.00 -0.039 A ATOM 6 C LIG 1 -1.924 2.641 1.923 0.00 0.00 +0.006 A ATOM 7 C LIG 1 -0.771 1.867 1.760 0.00 0.00 +0.028 A ATOM 8 C LIG 1 -0.883 0.701 0.992 0.00 0.00 +0.069 A ATOM 9 N LIG 1 0.018 -0.290 0.629 0.00 0.00 -0.324 N ATOM 10 C LIG 1 -0.656 -1.192 -0.178 0.00 0.00 +0.114 A ATOM 11 N LIG 1 -1.923 -0.845 -0.299 0.00 0.00 -0.232 NA ATOM 12 C LIG 1 -4.357 3.147 1.531 0.00 0.00 +0.054 C ATOM 13 C LIG 1 -2.080 0.320 0.400 0.00 0.00 +0.094 A ATOM 14 C LIG 1 -5.656 2.365 1.359 0.00 0.00 +0.116 C ATOM 15 O LIG 1 -6.862 0.608 -1.574 0.00 0.00 -0.226 OA ENDROOT BRANCH 10 16 ATOM 16 C LIG 1 -0.074 -2.415 -0.833 0.00 0.00 +0.055 C ATOM 17 C LIG 1 -0.287 -2.376 -2.361 0.00 0.00 +0.011 C ATOM 18 C LIG 1 -0.329 -3.764 -3.008 0.00 0.00 +0.001 C ATOM 19 C LIG 1 0.491 -4.783 -2.230 0.00 0.00 +0.000 C ATOM 20 C LIG 1 -0.019 -4.951 -0.798 0.00 0.00 +0.001 C ATOM 21 C LIG 1 -0.676 -3.690 -0.230 0.00 0.00 +0.011 C ENDBRANCH 10 16 BRANCH 1 23 ATOM 22 C LIG 1 -9.013 2.029 -1.032 0.00 0.00 +0.282 C ATOM 23 O LIG 1 -7.824 2.201 -0.260 0.00 0.00 -0.454 OA ENDBRANCH 1 23 BRANCH 9 24 ATOM 24 C LIG 1 1.420 -0.319 1.063 0.00 0.00 +0.086 C ATOM 25 C LIG 1 1.766 -1.583 1.857 0.00 0.00 +0.031 C BRANCH 24 26 ATOM 26 C LIG 1 2.383 0.003 -0.099 0.00 0.00 +0.028 C BRANCH 26 27 ATOM 27 C LIG 1 3.879 0.087 0.276 0.00 0.00 -0.009 C ATOM 28 C LIG 1 4.167 1.195 1.299 0.00 0.00 +0.004 C ATOM 29 C LIG 1 5.659 1.305 1.615 0.00 0.00 +0.015 C ATOM 30 C LIG 1 6.520 1.505 0.365 0.00 0.00 +0.098 C ATOM 31 C LIG 1 6.206 0.448 -0.700 0.00 0.00 +0.015 C ATOM 32 C LIG 1 4.712 0.312 -0.997 0.00 0.00 +0.004 C BRANCH 30 33 ATOM 33 C LIG 1 6.396 2.915 -0.180 0.00 0.00 +0.308 C ATOM 34 O LIG 1 5.999 3.252 -1.282 0.00 0.00 -0.251 OA BRANCH 33 35 ATOM 35 O LIG 1 6.821 3.846 0.697 0.00 0.00 -0.480 OA ATOM 36 H LIG 1 6.710 4.693 0.215 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 30 33 ENDBRANCH 26 27 ENDBRANCH 24 26 ENDBRANCH 9 24 TORSDOF 7