REMARK Name = BDB048721 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.752 -2.236 2.046 0.00 0.00 +0.162 A ATOM 2 C LIG 1 0.082 -1.672 0.944 0.00 0.00 +0.162 A ATOM 3 C LIG 1 0.799 -0.885 0.041 0.00 0.00 +0.050 A ATOM 4 C LIG 1 2.167 -0.657 0.223 0.00 0.00 +0.009 A ATOM 5 C LIG 1 2.849 -1.206 1.315 0.00 0.00 -0.022 A ATOM 6 C LIG 1 2.121 -1.998 2.224 0.00 0.00 +0.055 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 4.346 -1.010 1.535 0.00 0.00 +0.124 C ATOM 8 C LIG 1 5.266 -1.811 0.618 0.00 0.00 +0.164 C ATOM 9 C LIG 1 5.473 -1.039 -0.660 0.00 0.00 +0.026 C ATOM 10 C LIG 1 5.895 -1.764 -1.915 0.00 0.00 +0.059 C ATOM 11 N LIG 1 5.390 0.253 -0.733 0.00 0.00 -0.172 NA ATOM 12 C LIG 1 5.109 1.016 0.364 0.00 0.00 +0.324 C ATOM 13 O LIG 1 5.198 2.238 0.367 0.00 0.00 -0.251 OA ATOM 14 N LIG 1 4.700 0.386 1.500 0.00 0.00 -0.290 N ATOM 15 H LIG 1 4.375 1.016 2.222 0.00 0.00 +0.151 HD BRANCH 8 16 ATOM 16 C LIG 1 4.795 -3.232 0.553 0.00 0.00 +0.315 C ATOM 17 O LIG 1 4.916 -4.042 1.462 0.00 0.00 -0.250 OA BRANCH 16 18 ATOM 18 O LIG 1 4.142 -3.576 -0.567 0.00 0.00 -0.480 OA ATOM 19 H LIG 1 3.830 -4.495 -0.413 0.00 0.00 +0.295 HD ENDBRANCH 16 18 ENDBRANCH 8 16 ENDBRANCH 5 7 BRANCH 1 21 ATOM 20 C LIG 1 0.630 -3.647 3.976 0.00 0.00 +0.277 C ATOM 21 O LIG 1 -0.018 -2.999 2.891 0.00 0.00 -0.491 OA ENDBRANCH 1 21 BRANCH 2 22 ATOM 22 O LIG 1 -1.256 -1.956 0.849 0.00 0.00 -0.485 OA BRANCH 22 23 ATOM 23 C LIG 1 -2.019 -1.407 -0.222 0.00 0.00 +0.270 C BRANCH 23 24 ATOM 24 C LIG 1 -2.514 -0.001 0.110 0.00 0.00 +0.270 C BRANCH 24 25 ATOM 25 O LIG 1 -3.276 0.480 -0.998 0.00 0.00 -0.488 OA BRANCH 25 26 ATOM 26 C LIG 1 -3.824 1.737 -0.901 0.00 0.00 +0.131 A ATOM 27 C LIG 1 -4.572 2.178 -2.016 0.00 0.00 +0.042 A ATOM 28 C LIG 1 -5.146 3.464 -1.947 0.00 0.00 +0.075 A ATOM 29 C LIG 1 -5.886 3.923 -3.029 0.00 0.00 +0.028 A ATOM 30 C LIG 1 -6.077 3.150 -4.176 0.00 0.00 +0.002 A ATOM 31 C LIG 1 -5.516 1.883 -4.253 0.00 0.00 +0.001 A ATOM 32 N LIG 1 -5.006 4.264 -0.878 0.00 0.00 -0.252 NA ATOM 33 C LIG 1 -4.287 3.821 0.176 0.00 0.00 +0.042 A ATOM 34 C LIG 1 -4.154 4.746 1.349 0.00 0.00 +0.066 C ATOM 35 C LIG 1 -4.768 1.399 -3.180 0.00 0.00 +0.013 A ATOM 36 C LIG 1 -3.683 2.572 0.204 0.00 0.00 +0.069 A ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 2 22 TORSDOF 9