REMARK Name = BDB039031 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.768 1.138 -1.486 0.00 0.00 +0.403 C ATOM 2 N LIG 1 5.661 0.353 -1.756 0.00 0.00 -0.263 N ATOM 3 C LIG 1 4.394 0.577 -1.064 0.00 0.00 +0.148 C ATOM 4 C LIG 1 3.228 -0.206 -1.610 0.00 0.00 +0.001 A ATOM 5 C LIG 1 3.373 -1.110 -2.687 0.00 0.00 -0.039 A ATOM 6 C LIG 1 2.267 -1.811 -3.186 0.00 0.00 +0.006 A ATOM 7 C LIG 1 0.995 -1.664 -2.627 0.00 0.00 +0.028 A ATOM 8 C LIG 1 0.863 -0.778 -1.549 0.00 0.00 +0.069 A ATOM 9 N LIG 1 -0.211 -0.384 -0.767 0.00 0.00 -0.324 N ATOM 10 C LIG 1 0.264 0.513 0.175 0.00 0.00 +0.114 A ATOM 11 N LIG 1 1.556 0.721 0.006 0.00 0.00 -0.232 NA ATOM 12 C LIG 1 4.723 -1.278 -3.340 0.00 0.00 +0.054 C ATOM 13 C LIG 1 1.944 -0.065 -1.045 0.00 0.00 +0.094 A ATOM 14 C LIG 1 5.856 -0.949 -2.374 0.00 0.00 +0.116 C ATOM 15 O LIG 1 7.900 0.888 -1.884 0.00 0.00 -0.226 OA ENDROOT BRANCH 10 16 ATOM 16 C LIG 1 -0.542 1.186 1.252 0.00 0.00 +0.055 C ATOM 17 C LIG 1 -0.652 2.693 0.975 0.00 0.00 +0.012 C ATOM 18 C LIG 1 -1.418 3.416 2.082 0.00 0.00 +0.015 C ATOM 19 C LIG 1 -0.806 3.155 3.461 0.00 0.00 +0.098 C ATOM 20 C LIG 1 -0.687 1.651 3.737 0.00 0.00 +0.015 C ATOM 21 C LIG 1 0.088 0.936 2.633 0.00 0.00 +0.012 C BRANCH 19 22 ATOM 22 C LIG 1 -1.639 3.830 4.527 0.00 0.00 +0.308 C ATOM 23 O LIG 1 -2.427 3.300 5.292 0.00 0.00 -0.251 OA BRANCH 22 24 ATOM 24 O LIG 1 -1.441 5.162 4.566 0.00 0.00 -0.480 OA ATOM 25 H LIG 1 -2.028 5.470 5.288 0.00 0.00 +0.295 HD ENDBRANCH 22 24 ENDBRANCH 19 22 ENDBRANCH 10 16 BRANCH 1 27 ATOM 26 C LIG 1 7.577 3.064 -0.426 0.00 0.00 +0.282 C ATOM 27 O LIG 1 6.463 2.224 -0.723 0.00 0.00 -0.454 OA ENDBRANCH 1 27 BRANCH 9 28 ATOM 28 C LIG 1 -1.588 -0.871 -0.952 0.00 0.00 +0.086 C ATOM 29 C LIG 1 -2.561 0.269 -1.254 0.00 0.00 +0.031 C BRANCH 28 30 ATOM 30 C LIG 1 -1.986 -1.842 0.181 0.00 0.00 +0.028 C BRANCH 30 31 ATOM 31 C LIG 1 -3.369 -2.525 0.145 0.00 0.00 -0.009 C ATOM 32 C LIG 1 -4.521 -1.629 0.615 0.00 0.00 +0.003 C ATOM 33 C LIG 1 -5.800 -2.441 0.853 0.00 0.00 +0.000 C ATOM 34 C LIG 1 -5.907 -3.689 -0.025 0.00 0.00 +0.000 C ATOM 35 C LIG 1 -5.200 -3.509 -1.360 0.00 0.00 +0.000 C ATOM 36 C LIG 1 -3.706 -3.204 -1.194 0.00 0.00 +0.003 C ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 9 28 TORSDOF 7