REMARK Name = BDB057915 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.184 2.590 0.536 0.00 0.00 +0.046 C ATOM 2 C LIG 1 -0.441 1.580 -0.364 0.00 0.00 -0.022 A ATOM 3 C LIG 1 0.044 0.262 -0.632 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -0.847 -0.347 -1.518 0.00 0.00 +0.050 A ATOM 5 C LIG 1 -0.660 -1.667 -1.966 0.00 0.00 +0.027 A ATOM 6 C LIG 1 0.459 -2.370 -1.512 0.00 0.00 +0.015 A ATOM 7 C LIG 1 1.375 -1.779 -0.642 0.00 0.00 +0.037 A ATOM 8 N LIG 1 -1.847 0.574 -1.785 0.00 0.00 -0.339 N ATOM 9 C LIG 1 1.168 -0.469 -0.184 0.00 0.00 +0.023 A ATOM 10 C LIG 1 -1.602 1.752 -1.103 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -2.500 2.941 -1.185 0.00 0.00 +0.064 C ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 2.549 -2.582 -0.200 0.00 0.00 +0.245 C ATOM 13 N LIG 1 3.689 -1.874 0.107 0.00 0.00 -0.305 N ATOM 14 H LIG 1 3.738 -0.889 -0.111 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 2.479 -3.805 -0.154 0.00 0.00 -0.270 OA BRANCH 13 16 ATOM 16 C LIG 1 4.920 -2.535 0.504 0.00 0.00 +0.100 C ATOM 17 C LIG 1 5.639 -3.147 -0.703 0.00 0.00 +0.033 C BRANCH 16 18 ATOM 18 C LIG 1 5.783 -1.551 1.278 0.00 0.00 -0.027 A ATOM 19 C LIG 1 6.537 -0.550 0.636 0.00 0.00 +0.012 A ATOM 20 C LIG 1 7.313 0.372 1.361 0.00 0.00 -0.016 A ATOM 21 C LIG 1 7.293 0.283 2.765 0.00 0.00 +0.006 A ATOM 22 C LIG 1 6.541 -0.692 3.418 0.00 0.00 +0.001 A ATOM 23 C LIG 1 5.790 -1.602 2.679 0.00 0.00 +0.005 A BRANCH 20 24 ATOM 24 C LIG 1 8.141 1.468 0.690 0.00 0.00 +0.085 C ATOM 25 C LIG 1 7.462 2.830 0.864 0.00 0.00 +0.046 C ATOM 26 C LIG 1 8.439 1.233 -0.797 0.00 0.00 +0.046 C BRANCH 24 27 ATOM 27 O LIG 1 9.421 1.539 1.335 0.00 0.00 -0.385 OA ATOM 28 H LIG 1 9.704 0.623 1.504 0.00 0.00 +0.211 HD ENDBRANCH 24 27 ENDBRANCH 20 24 ENDBRANCH 16 18 ENDBRANCH 13 16 ENDBRANCH 7 12 BRANCH 8 29 ATOM 29 C LIG 1 -2.967 0.341 -2.698 0.00 0.00 +0.157 C BRANCH 29 30 ATOM 30 C LIG 1 -4.277 0.111 -1.981 0.00 0.00 -0.028 A ATOM 31 C LIG 1 -5.409 0.857 -2.334 0.00 0.00 +0.006 A ATOM 32 C LIG 1 -6.633 0.644 -1.693 0.00 0.00 +0.009 A ATOM 33 C LIG 1 -6.760 -0.324 -0.686 0.00 0.00 -0.017 A ATOM 34 C LIG 1 -5.630 -1.082 -0.348 0.00 0.00 +0.009 A ATOM 35 C LIG 1 -4.405 -0.870 -0.988 0.00 0.00 +0.006 A BRANCH 33 36 ATOM 36 C LIG 1 -8.049 -0.547 -0.013 0.00 0.00 -0.004 A ATOM 37 C LIG 1 -8.646 0.398 0.845 0.00 0.00 +0.067 A ATOM 38 C LIG 1 -9.916 0.174 1.396 0.00 0.00 +0.015 A ATOM 39 C LIG 1 -10.595 -1.013 1.127 0.00 0.00 +0.001 A ATOM 40 C LIG 1 -10.012 -1.972 0.303 0.00 0.00 +0.001 A ATOM 41 C LIG 1 -8.755 -1.740 -0.263 0.00 0.00 +0.009 A BRANCH 37 42 ATOM 42 C LIG 1 -7.989 1.670 1.201 0.00 0.00 +0.337 C ATOM 43 O LIG 1 -8.489 2.776 1.121 0.00 0.00 -0.245 OA BRANCH 42 44 ATOM 44 O LIG 1 -6.771 1.466 1.730 0.00 0.00 -0.477 OA ATOM 45 H LIG 1 -6.436 2.361 1.937 0.00 0.00 +0.295 HD ENDBRANCH 42 44 ENDBRANCH 37 42 ENDBRANCH 33 36 ENDBRANCH 29 30 ENDBRANCH 8 29 TORSDOF 10