REMARK Name = BDB039168 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.841 -0.406 -0.064 0.00 0.00 +0.403 C ATOM 2 N LIG 1 5.766 0.439 -0.273 0.00 0.00 -0.263 N ATOM 3 C LIG 1 4.454 -0.032 0.157 0.00 0.00 +0.148 C ATOM 4 C LIG 1 3.295 0.800 -0.330 0.00 0.00 +0.001 A ATOM 5 C LIG 1 3.485 1.976 -1.090 0.00 0.00 -0.039 A ATOM 6 C LIG 1 2.388 2.719 -1.546 0.00 0.00 +0.006 A ATOM 7 C LIG 1 1.075 2.345 -1.243 0.00 0.00 +0.028 A ATOM 8 C LIG 1 0.896 1.192 -0.469 0.00 0.00 +0.069 A ATOM 9 N LIG 1 -0.224 0.538 0.021 0.00 0.00 -0.324 N ATOM 10 C LIG 1 0.211 -0.586 0.704 0.00 0.00 +0.114 A ATOM 11 N LIG 1 1.530 -0.643 0.703 0.00 0.00 -0.232 NA ATOM 12 C LIG 1 4.882 2.401 -1.466 0.00 0.00 +0.054 C ATOM 13 C LIG 1 1.969 0.430 -0.022 0.00 0.00 +0.094 A ATOM 14 C LIG 1 5.918 1.874 -0.476 0.00 0.00 +0.116 C ATOM 15 O LIG 1 6.738 -1.566 0.319 0.00 0.00 -0.226 OA ENDROOT BRANCH 10 16 ATOM 16 C LIG 1 -0.657 -1.618 1.379 0.00 0.00 +0.055 C ATOM 17 C LIG 1 -0.422 -1.617 2.904 0.00 0.00 +0.011 C ATOM 18 C LIG 1 0.548 -2.709 3.344 0.00 0.00 +0.001 C ATOM 19 C LIG 1 0.046 -4.104 2.968 0.00 0.00 +0.000 C ATOM 20 C LIG 1 -0.808 -4.126 1.699 0.00 0.00 +0.001 C ATOM 21 C LIG 1 -0.425 -3.005 0.743 0.00 0.00 +0.011 C ENDBRANCH 10 16 BRANCH 1 23 ATOM 22 C LIG 1 9.169 -0.657 -0.133 0.00 0.00 +0.282 C ATOM 23 O LIG 1 8.037 0.190 -0.330 0.00 0.00 -0.454 OA ENDBRANCH 1 23 BRANCH 9 24 ATOM 24 C LIG 1 -1.603 1.016 -0.167 0.00 0.00 +0.086 C ATOM 25 C LIG 1 -2.273 1.335 1.170 0.00 0.00 +0.031 C BRANCH 24 26 ATOM 26 C LIG 1 -2.387 0.095 -1.128 0.00 0.00 +0.029 C BRANCH 26 27 ATOM 27 C LIG 1 -3.803 0.519 -1.600 0.00 0.00 +0.005 C ATOM 28 C LIG 1 -4.944 0.274 -0.579 0.00 0.00 +0.101 C ATOM 29 C LIG 1 -6.305 0.686 -1.161 0.00 0.00 +0.015 C ATOM 30 C LIG 1 -6.301 2.121 -1.675 0.00 0.00 +0.001 C ATOM 31 C LIG 1 -5.188 2.345 -2.691 0.00 0.00 +0.000 C ATOM 32 C LIG 1 -3.826 1.969 -2.114 0.00 0.00 +0.004 C BRANCH 28 33 ATOM 33 C LIG 1 -5.041 -1.185 -0.157 0.00 0.00 +0.308 C ATOM 34 O LIG 1 -4.684 -2.134 -0.836 0.00 0.00 -0.251 OA BRANCH 33 35 ATOM 35 O LIG 1 -5.584 -1.345 1.071 0.00 0.00 -0.480 OA ATOM 36 H LIG 1 -5.872 -0.517 1.501 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 28 33 ENDBRANCH 26 27 ENDBRANCH 24 26 ENDBRANCH 9 24 TORSDOF 7