REMARK Name = BDB010312 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.054 -1.523 -0.449 0.00 0.00 +0.149 A ATOM 2 C LIG 1 -0.686 -1.760 -0.307 0.00 0.00 +0.129 A ATOM 3 C LIG 1 -0.145 -2.966 -0.737 0.00 0.00 +0.185 A ATOM 4 N LIG 1 1.201 -3.021 -0.540 0.00 0.00 -0.194 NA ATOM 5 C LIG 1 1.510 -1.896 0.053 0.00 0.00 +0.201 A ATOM 6 N LIG 1 -0.856 -3.964 -1.282 0.00 0.00 -0.200 NA ATOM 7 C LIG 1 -2.156 -3.678 -1.348 0.00 0.00 +0.242 A ATOM 8 N LIG 1 0.403 -1.083 0.201 0.00 0.00 -0.307 N ATOM 9 N LIG 1 -2.784 -2.533 -0.967 0.00 0.00 -0.205 NA ENDROOT BRANCH 5 10 ATOM 10 N LIG 1 2.740 -1.489 0.467 0.00 0.00 -0.296 N ATOM 11 C LIG 1 3.821 -1.805 -0.493 0.00 0.00 +0.143 C ATOM 12 C LIG 1 5.162 -1.285 -0.011 0.00 0.00 -0.027 A ATOM 13 C LIG 1 5.387 -0.982 1.346 0.00 0.00 -0.041 A ATOM 14 C LIG 1 6.647 -0.527 1.758 0.00 0.00 +0.004 A ATOM 15 C LIG 1 7.686 -0.399 0.837 0.00 0.00 +0.000 A ATOM 16 C LIG 1 7.474 -0.717 -0.502 0.00 0.00 +0.000 A ATOM 17 C LIG 1 4.260 -1.084 2.344 0.00 0.00 +0.054 C ATOM 18 C LIG 1 6.220 -1.161 -0.924 0.00 0.00 +0.005 A ATOM 19 C LIG 1 3.103 -1.941 1.824 0.00 0.00 +0.113 C ENDBRANCH 5 10 BRANCH 1 20 ATOM 20 N LIG 1 -2.674 -0.335 -0.085 0.00 0.00 -0.324 N ATOM 21 H LIG 1 -2.075 0.467 -0.232 0.00 0.00 +0.148 HD BRANCH 20 23 ATOM 22 C LIG 1 -4.274 1.407 -0.630 0.00 0.00 +0.028 C ATOM 23 C LIG 1 -4.068 -0.103 -0.484 0.00 0.00 +0.072 C BRANCH 23 24 ATOM 24 C LIG 1 -5.022 -0.734 0.538 0.00 0.00 +0.009 C ATOM 25 C LIG 1 -6.551 -0.456 0.472 0.00 0.00 +0.005 C ATOM 26 C LIG 1 -6.568 -0.617 2.007 0.00 0.00 +0.001 C ATOM 27 C LIG 1 -5.082 -0.198 1.998 0.00 0.00 +0.005 C ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 1 20 BRANCH 7 28 ATOM 28 C LIG 1 -3.082 -4.725 -1.909 0.00 0.00 +0.375 C ATOM 29 O LIG 1 -2.767 -5.819 -2.343 0.00 0.00 -0.242 OA BRANCH 28 30 ATOM 30 O LIG 1 -4.373 -4.281 -1.875 0.00 0.00 -0.475 OA ATOM 31 H LIG 1 -4.391 -3.378 -1.479 0.00 0.00 +0.296 HD ENDBRANCH 28 30 ENDBRANCH 7 28 BRANCH 8 32 ATOM 32 C LIG 1 0.429 0.227 0.826 0.00 0.00 +0.128 C BRANCH 32 33 ATOM 33 C LIG 1 1.095 1.338 -0.015 0.00 0.00 +0.009 C ATOM 34 C LIG 1 1.018 2.690 0.726 0.00 0.00 +0.005 C ATOM 35 C LIG 1 -0.158 3.539 0.253 0.00 0.00 +0.003 C ATOM 36 C LIG 1 -0.064 3.875 -1.248 0.00 0.00 -0.014 C ATOM 37 C LIG 1 0.542 5.261 -1.474 0.00 0.00 +0.007 C ATOM 38 C LIG 1 0.724 2.817 -2.039 0.00 0.00 +0.003 C ATOM 39 C LIG 1 0.528 1.427 -1.446 0.00 0.00 +0.005 C ENDBRANCH 32 33 ENDBRANCH 8 32 TORSDOF 8