REMARK Name = BDB010039 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.625 -1.038 -0.978 0.00 0.00 -0.315 N ATOM 2 C LIG 1 -0.493 -1.756 -0.604 0.00 0.00 +0.129 A ATOM 3 C LIG 1 -0.056 -3.068 -0.575 0.00 0.00 +0.184 A ATOM 4 N LIG 1 -0.837 -4.118 -0.290 0.00 0.00 -0.200 NA ATOM 5 C LIG 1 -2.106 -3.762 -0.046 0.00 0.00 +0.242 A ATOM 6 N LIG 1 -2.620 -2.510 -0.049 0.00 0.00 -0.205 NA ATOM 7 N LIG 1 1.267 -3.161 -0.888 0.00 0.00 -0.208 NA ATOM 8 C LIG 1 -1.822 -1.459 -0.318 0.00 0.00 +0.149 A ATOM 9 C LIG 1 1.679 -1.929 -1.120 0.00 0.00 +0.144 A ENDROOT BRANCH 9 10 ATOM 10 C LIG 1 3.042 -1.591 -1.540 0.00 0.00 +0.018 A ATOM 11 C LIG 1 3.807 -0.620 -0.878 0.00 0.00 +0.015 A ATOM 12 C LIG 1 5.102 -0.301 -1.312 0.00 0.00 -0.050 A ATOM 13 C LIG 1 5.917 0.723 -0.579 0.00 0.00 +0.044 C ATOM 14 C LIG 1 5.647 -0.996 -2.398 0.00 0.00 +0.003 A ATOM 15 C LIG 1 4.906 -1.981 -3.048 0.00 0.00 +0.001 A ATOM 16 C LIG 1 3.612 -2.278 -2.620 0.00 0.00 +0.011 A ENDBRANCH 9 10 BRANCH 5 17 ATOM 17 C LIG 1 -3.085 -4.860 0.278 0.00 0.00 +0.375 C ATOM 18 O LIG 1 -4.269 -4.727 0.543 0.00 0.00 -0.242 OA BRANCH 17 19 ATOM 19 O LIG 1 -2.537 -6.097 0.258 0.00 0.00 -0.475 OA ATOM 20 H LIG 1 -3.281 -6.693 0.479 0.00 0.00 +0.296 HD ENDBRANCH 17 19 ENDBRANCH 5 17 BRANCH 8 21 ATOM 21 N LIG 1 -2.322 -0.159 -0.311 0.00 0.00 -0.324 N ATOM 22 H LIG 1 -1.664 0.469 0.141 0.00 0.00 +0.148 HD BRANCH 21 23 ATOM 23 C LIG 1 -3.678 0.034 0.207 0.00 0.00 +0.072 C ATOM 24 C LIG 1 -4.715 -0.256 -0.879 0.00 0.00 +0.028 C BRANCH 23 25 ATOM 25 C LIG 1 -3.783 1.481 0.635 0.00 0.00 +0.009 C ATOM 26 C LIG 1 -4.671 1.882 1.788 0.00 0.00 +0.005 C ATOM 27 C LIG 1 -3.177 1.935 1.942 0.00 0.00 +0.005 C ENDBRANCH 23 25 ENDBRANCH 21 23 ENDBRANCH 8 21 BRANCH 1 28 ATOM 28 C LIG 1 0.647 0.376 -1.330 0.00 0.00 +0.159 C BRANCH 28 33 ATOM 29 C LIG 1 0.638 4.196 3.089 0.00 0.00 +0.044 C ATOM 30 C LIG 1 0.628 3.200 1.966 0.00 0.00 -0.050 A ATOM 31 C LIG 1 0.944 1.861 2.210 0.00 0.00 +0.004 A ATOM 32 C LIG 1 0.960 0.931 1.166 0.00 0.00 +0.005 A ATOM 33 C LIG 1 0.660 1.322 -0.148 0.00 0.00 -0.028 A ATOM 34 C LIG 1 0.368 2.675 -0.386 0.00 0.00 +0.005 A ATOM 35 C LIG 1 0.354 3.603 0.657 0.00 0.00 +0.004 A ENDBRANCH 28 33 ENDBRANCH 1 28 TORSDOF 8