REMARK Name = BDB010213 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.110 -0.366 -1.075 0.00 0.00 +0.149 A ATOM 2 C LIG 1 -0.780 -0.005 -1.280 0.00 0.00 +0.130 A ATOM 3 C LIG 1 -0.229 -0.078 -2.550 0.00 0.00 +0.185 A ATOM 4 N LIG 1 1.081 0.299 -2.557 0.00 0.00 -0.194 NA ATOM 5 C LIG 1 1.370 0.577 -1.308 0.00 0.00 +0.201 A ATOM 6 N LIG 1 -0.897 -0.486 -3.639 0.00 0.00 -0.203 NA ATOM 7 C LIG 1 -2.150 -0.844 -3.358 0.00 0.00 +0.203 A ATOM 8 N LIG 1 0.267 0.423 -0.491 0.00 0.00 -0.303 N ATOM 9 N LIG 1 -2.780 -0.808 -2.158 0.00 0.00 -0.208 NA ENDROOT BRANCH 7 10 ATOM 10 C LIG 1 -2.979 -1.345 -4.477 0.00 0.00 +0.220 A ATOM 11 N LIG 1 -4.234 -1.754 -4.223 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -4.696 -1.769 -3.330 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -4.757 -2.155 -5.388 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -5.883 -2.596 -5.553 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -3.812 -1.986 -6.369 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -2.650 -1.449 -5.723 0.00 0.00 -0.051 NA ENDBRANCH 7 10 BRANCH 1 17 ATOM 17 N LIG 1 -2.734 -0.292 0.165 0.00 0.00 -0.324 N ATOM 18 H LIG 1 -2.443 0.543 0.662 0.00 0.00 +0.148 HD BRANCH 17 20 ATOM 19 C LIG 1 -4.723 0.248 1.448 0.00 0.00 +0.028 C ATOM 20 C LIG 1 -4.185 -0.514 0.232 0.00 0.00 +0.072 C BRANCH 20 21 ATOM 21 C LIG 1 -4.489 -2.017 0.298 0.00 0.00 +0.009 C ATOM 22 C LIG 1 -5.928 -2.524 0.604 0.00 0.00 +0.005 C ATOM 23 C LIG 1 -5.270 -3.749 1.274 0.00 0.00 +0.001 C ATOM 24 C LIG 1 -4.032 -2.861 1.523 0.00 0.00 +0.005 C ENDBRANCH 20 21 ENDBRANCH 17 20 ENDBRANCH 1 17 BRANCH 5 25 ATOM 25 N LIG 1 2.590 0.926 -0.806 0.00 0.00 -0.304 N ATOM 26 C LIG 1 2.889 2.356 -0.993 0.00 0.00 +0.132 C BRANCH 25 27 ATOM 27 C LIG 1 3.680 0.047 -1.305 0.00 0.00 +0.112 C BRANCH 27 28 ATOM 28 C LIG 1 4.860 -0.023 -0.318 0.00 0.00 +0.020 C ATOM 29 C LIG 1 6.014 -0.838 -0.947 0.00 0.00 +0.089 C ATOM 30 N LIG 1 6.968 -1.388 0.030 0.00 0.00 -0.305 NA ATOM 31 C LIG 1 8.293 -1.558 -0.560 0.00 0.00 +0.104 C ATOM 32 C LIG 1 7.016 -0.615 1.266 0.00 0.00 +0.084 C ATOM 33 C LIG 1 5.663 -0.690 1.983 0.00 0.00 +0.016 C ATOM 34 C LIG 1 4.463 -0.627 1.032 0.00 0.00 +0.007 C ENDBRANCH 27 28 ENDBRANCH 25 27 ENDBRANCH 5 25 BRANCH 8 35 ATOM 35 C LIG 1 0.281 0.538 0.960 0.00 0.00 +0.160 C BRANCH 35 36 ATOM 36 C LIG 1 -0.493 1.722 1.503 0.00 0.00 -0.028 A ATOM 37 C LIG 1 -1.007 1.641 2.808 0.00 0.00 +0.006 A ATOM 38 C LIG 1 -1.730 2.700 3.362 0.00 0.00 +0.013 A ATOM 39 C LIG 1 -1.941 3.877 2.632 0.00 0.00 +0.055 A ATOM 40 C LIG 1 -1.419 3.967 1.335 0.00 0.00 +0.013 A ATOM 41 C LIG 1 -0.695 2.907 0.781 0.00 0.00 +0.006 A BRANCH 39 42 ATOM 42 C LIG 1 -2.744 5.011 3.223 0.00 0.00 +0.417 C ATOM 43 F LIG 1 -4.082 4.845 3.031 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -2.571 5.141 4.567 0.00 0.00 -0.166 F ATOM 45 F LIG 1 -2.435 6.224 2.687 0.00 0.00 -0.166 F ENDBRANCH 39 42 ENDBRANCH 35 36 ENDBRANCH 8 35 TORSDOF 10