REMARK Name = BDB039041 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.431 -0.853 0.015 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -0.596 0.445 0.475 0.00 0.00 +0.114 A ATOM 3 N LIG 1 0.540 1.107 0.390 0.00 0.00 -0.232 NA ATOM 4 C LIG 1 1.478 0.220 -0.062 0.00 0.00 +0.094 A ATOM 5 C LIG 1 2.852 0.439 -0.290 0.00 0.00 +0.001 A ATOM 6 C LIG 1 3.464 1.794 -0.039 0.00 0.00 +0.148 C ATOM 7 N LIG 1 4.900 1.873 -0.278 0.00 0.00 -0.263 N ATOM 8 C LIG 1 5.454 0.982 -1.289 0.00 0.00 +0.116 C ATOM 9 C LIG 1 5.097 -0.473 -0.997 0.00 0.00 +0.054 C ATOM 10 C LIG 1 5.543 3.026 0.137 0.00 0.00 +0.403 C ATOM 11 O LIG 1 5.012 3.903 0.808 0.00 0.00 -0.226 OA ATOM 12 C LIG 1 3.617 -0.649 -0.768 0.00 0.00 -0.039 A ATOM 13 C LIG 1 3.025 -1.902 -0.973 0.00 0.00 +0.006 A ATOM 14 C LIG 1 1.662 -2.114 -0.746 0.00 0.00 +0.028 A ATOM 15 C LIG 1 0.906 -1.026 -0.295 0.00 0.00 +0.069 A ENDROOT BRANCH 2 16 ATOM 16 C LIG 1 -1.895 1.027 0.982 0.00 0.00 +0.055 C ATOM 17 C LIG 1 -2.712 1.631 -0.168 0.00 0.00 +0.012 C ATOM 18 C LIG 1 -2.137 2.953 -0.681 0.00 0.00 +0.015 C ATOM 19 C LIG 1 -1.946 3.988 0.429 0.00 0.00 +0.098 C ATOM 20 C LIG 1 -1.187 3.426 1.636 0.00 0.00 +0.015 C ATOM 21 C LIG 1 -1.677 2.053 2.106 0.00 0.00 +0.012 C BRANCH 19 22 ATOM 22 C LIG 1 -3.287 4.589 0.829 0.00 0.00 +0.308 C ATOM 23 O LIG 1 -3.950 4.253 1.797 0.00 0.00 -0.251 OA BRANCH 22 24 ATOM 24 O LIG 1 -3.712 5.545 -0.031 0.00 0.00 -0.480 OA ATOM 25 H LIG 1 -3.093 5.719 -0.765 0.00 0.00 +0.295 HD ENDBRANCH 22 24 ENDBRANCH 19 22 ENDBRANCH 2 16 BRANCH 10 26 ATOM 26 O LIG 1 6.837 3.085 -0.285 0.00 0.00 -0.454 OA ATOM 27 C LIG 1 7.536 4.257 0.135 0.00 0.00 +0.282 C ENDBRANCH 10 26 BRANCH 1 28 ATOM 28 C LIG 1 -1.490 -1.858 -0.133 0.00 0.00 +0.119 C BRANCH 28 29 ATOM 29 C LIG 1 -1.583 -2.367 -1.586 0.00 0.00 +0.184 C BRANCH 29 31 ATOM 30 C LIG 1 -3.061 -3.271 -3.193 0.00 0.00 +0.194 C ATOM 31 O LIG 1 -2.928 -2.753 -1.877 0.00 0.00 -0.381 OA ENDBRANCH 29 31 ENDBRANCH 28 29 BRANCH 28 32 ATOM 32 C LIG 1 -1.321 -2.980 0.913 0.00 0.00 +0.062 C BRANCH 32 33 ATOM 33 C LIG 1 -2.564 -3.806 1.142 0.00 0.00 -0.045 A ATOM 34 C LIG 1 -2.690 -5.080 0.572 0.00 0.00 +0.004 A ATOM 35 C LIG 1 -3.844 -5.837 0.783 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -4.880 -5.329 1.563 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -4.765 -4.063 2.135 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -3.612 -3.304 1.926 0.00 0.00 +0.004 A ENDBRANCH 32 33 ENDBRANCH 28 32 ENDBRANCH 1 28 TORSDOF 9