REMARK Name = BDB045267 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.958 0.061 1.662 0.00 0.00 +0.247 C ATOM 2 N LIG 1 0.543 0.857 0.579 0.00 0.00 -0.295 N ATOM 3 O LIG 1 0.185 -0.464 2.458 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 8 ATOM 4 C LIG 1 4.529 -0.935 0.922 0.00 0.00 +0.163 A ATOM 5 C LIG 1 5.117 -0.782 2.197 0.00 0.00 +0.162 A ATOM 6 C LIG 1 4.330 -0.366 3.278 0.00 0.00 +0.050 A ATOM 7 C LIG 1 2.974 -0.090 3.098 0.00 0.00 +0.017 A ATOM 8 C LIG 1 2.403 -0.219 1.831 0.00 0.00 +0.041 A ATOM 9 C LIG 1 3.169 -0.666 0.749 0.00 0.00 +0.062 A BRANCH 5 10 ATOM 10 O LIG 1 6.458 -1.069 2.279 0.00 0.00 -0.491 OA ATOM 11 C LIG 1 7.083 -0.936 3.547 0.00 0.00 +0.277 C ENDBRANCH 5 10 BRANCH 4 12 ATOM 12 O LIG 1 5.367 -1.355 -0.080 0.00 0.00 -0.488 OA BRANCH 12 13 ATOM 13 C LIG 1 4.832 -1.501 -1.394 0.00 0.00 +0.231 C BRANCH 13 14 ATOM 14 C LIG 1 5.961 -1.900 -2.345 0.00 0.00 +0.069 C BRANCH 14 15 ATOM 15 C LIG 1 6.752 -0.702 -2.877 0.00 0.00 +0.163 C BRANCH 15 17 ATOM 16 C LIG 1 8.299 -0.324 -1.111 0.00 0.00 +0.193 C ATOM 17 O LIG 1 7.213 0.192 -1.871 0.00 0.00 -0.383 OA ENDBRANCH 15 17 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 4 12 ENDBRANCH 1 8 BRANCH 2 18 ATOM 18 C LIG 1 1.375 1.997 0.117 0.00 0.00 +0.070 C ATOM 19 C LIG 1 0.953 3.310 0.784 0.00 0.00 +0.028 C ATOM 20 C LIG 1 1.388 2.122 -1.407 0.00 0.00 +0.028 C ENDBRANCH 2 18 BRANCH 2 21 ATOM 21 C LIG 1 -0.911 0.934 0.354 0.00 0.00 +0.115 C BRANCH 21 22 ATOM 22 C LIG 1 -1.550 -0.395 -0.100 0.00 0.00 +0.041 C ATOM 23 C LIG 1 -3.049 -0.179 -0.419 0.00 0.00 +0.090 C ATOM 24 C LIG 1 -3.162 -0.471 -1.927 0.00 0.00 +0.103 C ATOM 25 N LIG 1 -1.802 -0.358 -2.475 0.00 0.00 -0.314 NA ATOM 26 H LIG 1 -1.574 0.629 -2.592 0.00 0.00 +0.122 HD ATOM 27 C LIG 1 -0.964 -0.919 -1.410 0.00 0.00 +0.088 C BRANCH 23 28 ATOM 28 N LIG 1 -3.872 -1.083 0.387 0.00 0.00 -0.339 N ATOM 29 H LIG 1 -3.524 -2.040 0.407 0.00 0.00 +0.146 HD BRANCH 28 30 ATOM 30 C LIG 1 -5.267 -1.026 0.364 0.00 0.00 +0.029 A ATOM 31 C LIG 1 -5.999 0.084 -0.080 0.00 0.00 +0.049 A ATOM 32 C LIG 1 -7.401 0.120 -0.013 0.00 0.00 +0.071 A ATOM 33 N LIG 1 -8.072 1.267 -0.516 0.00 0.00 -0.338 N ATOM 34 H LIG 1 -7.952 1.285 -1.528 0.00 0.00 +0.146 HD ATOM 35 C LIG 1 -9.486 1.265 -0.127 0.00 0.00 +0.142 C ATOM 36 C LIG 1 -10.093 -0.125 -0.294 0.00 0.00 +0.247 C ATOM 37 O LIG 1 -9.455 -1.083 0.559 0.00 0.00 -0.489 OA ATOM 38 C LIG 1 -8.085 -0.994 0.501 0.00 0.00 +0.141 A ATOM 39 C LIG 1 -7.377 -2.081 0.999 0.00 0.00 +0.049 A ATOM 40 C LIG 1 -5.981 -2.088 0.940 0.00 0.00 +0.026 A ENDBRANCH 28 30 ENDBRANCH 23 28 ENDBRANCH 21 22 ENDBRANCH 2 21 TORSDOF 12