REMARK Name = BDB039172 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.240 -1.789 -0.657 0.00 0.00 +0.403 C ATOM 2 N LIG 1 5.055 -2.172 -0.054 0.00 0.00 -0.263 N ATOM 3 C LIG 1 4.039 -1.143 0.132 0.00 0.00 +0.148 C ATOM 4 C LIG 1 2.681 -1.664 0.529 0.00 0.00 +0.001 A ATOM 5 C LIG 1 2.448 -3.038 0.774 0.00 0.00 -0.039 A ATOM 6 C LIG 1 1.171 -3.497 1.129 0.00 0.00 +0.006 A ATOM 7 C LIG 1 0.094 -2.619 1.279 0.00 0.00 +0.028 A ATOM 8 C LIG 1 0.340 -1.260 1.052 0.00 0.00 +0.069 A ATOM 9 N LIG 1 -0.458 -0.135 1.094 0.00 0.00 -0.327 N ATOM 10 C LIG 1 0.331 0.960 0.802 0.00 0.00 +0.114 A ATOM 11 N LIG 1 1.567 0.582 0.540 0.00 0.00 -0.232 NA ATOM 12 C LIG 1 3.573 -4.026 0.593 0.00 0.00 +0.054 C ATOM 13 C LIG 1 1.593 -0.780 0.690 0.00 0.00 +0.094 A ATOM 14 C LIG 1 4.939 -3.369 0.770 0.00 0.00 +0.116 C ATOM 15 O LIG 1 6.424 -0.692 -1.171 0.00 0.00 -0.226 OA ENDROOT BRANCH 10 16 ATOM 16 C LIG 1 -0.147 2.386 0.767 0.00 0.00 +0.056 C ATOM 17 C LIG 1 -0.082 2.931 -0.671 0.00 0.00 +0.026 C ATOM 18 C LIG 1 -0.439 4.420 -0.778 0.00 0.00 +0.098 C ATOM 19 C LIG 1 0.337 5.268 0.235 0.00 0.00 +0.015 C ATOM 20 C LIG 1 0.254 4.718 1.657 0.00 0.00 +0.001 C ATOM 21 C LIG 1 0.686 3.256 1.719 0.00 0.00 +0.011 C BRANCH 18 22 ATOM 22 C LIG 1 -1.938 4.652 -0.651 0.00 0.00 +0.308 C ATOM 23 O LIG 1 -2.731 3.864 -0.160 0.00 0.00 -0.251 OA BRANCH 22 24 ATOM 24 O LIG 1 -2.331 5.849 -1.143 0.00 0.00 -0.480 OA ATOM 25 H LIG 1 -1.606 6.384 -1.519 0.00 0.00 +0.295 HD ENDBRANCH 22 24 ENDBRANCH 18 22 ENDBRANCH 10 16 BRANCH 1 27 ATOM 26 C LIG 1 8.421 -2.409 -1.242 0.00 0.00 +0.282 C ATOM 27 O LIG 1 7.187 -2.767 -0.621 0.00 0.00 -0.454 OA ENDBRANCH 1 27 BRANCH 9 28 ATOM 28 C LIG 1 -1.873 -0.119 1.427 0.00 0.00 +0.127 C BRANCH 28 29 ATOM 29 C LIG 1 -2.806 0.048 0.211 0.00 0.00 +0.009 C ATOM 30 C LIG 1 -4.270 0.233 0.665 0.00 0.00 +0.008 C ATOM 31 C LIG 1 -5.067 -1.067 0.591 0.00 0.00 +0.032 C ATOM 32 C LIG 1 -5.138 -1.611 -0.845 0.00 0.00 +0.118 C ATOM 33 C LIG 1 -3.892 -1.252 -1.670 0.00 0.00 +0.032 C ATOM 34 C LIG 1 -2.656 -1.116 -0.789 0.00 0.00 +0.008 C BRANCH 32 35 ATOM 35 O LIG 1 -6.315 -1.070 -1.458 0.00 0.00 -0.380 OA ATOM 36 C LIG 1 -6.696 -1.748 -2.648 0.00 0.00 +0.194 C ENDBRANCH 32 35 ENDBRANCH 28 29 ENDBRANCH 9 28 TORSDOF 7