REMARK Name = BDB042896 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.215 0.251 -1.294 0.00 0.00 +0.280 A ATOM 2 C LIG 1 2.493 0.809 -0.228 0.00 0.00 +0.187 A ATOM 3 N LIG 1 2.282 2.143 -0.177 0.00 0.00 -0.214 NA ATOM 4 C LIG 1 2.800 2.856 -1.190 0.00 0.00 +0.247 A ATOM 5 N LIG 1 3.448 2.356 -2.260 0.00 0.00 -0.134 NA ATOM 6 N LIG 1 3.650 1.021 -2.318 0.00 0.00 -0.106 NA ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 1.893 -0.005 0.755 0.00 0.00 -0.310 N ATOM 8 C LIG 1 0.508 -0.370 0.391 0.00 0.00 +0.116 C ATOM 9 C LIG 1 -0.305 -0.177 1.671 0.00 0.00 +0.013 C ATOM 10 C LIG 1 -1.312 1.013 1.638 0.00 0.00 +0.094 C ATOM 11 N LIG 1 -2.253 0.155 2.384 0.00 0.00 -0.298 NA ATOM 12 C LIG 1 -1.570 -1.051 1.873 0.00 0.00 +0.094 C ATOM 13 C LIG 1 0.728 -0.131 2.794 0.00 0.00 +0.030 C ATOM 14 C LIG 1 1.890 0.579 2.106 0.00 0.00 +0.107 C BRANCH 11 15 ATOM 15 C LIG 1 -3.677 0.230 2.002 0.00 0.00 +0.059 C BRANCH 15 16 ATOM 16 C LIG 1 -4.432 1.233 2.939 0.00 0.00 -0.000 C ATOM 17 C LIG 1 -4.265 0.860 4.420 0.00 0.00 +0.009 C ATOM 18 C LIG 1 -4.048 2.703 2.734 0.00 0.00 +0.009 C ENDBRANCH 15 16 BRANCH 15 19 ATOM 19 C LIG 1 -3.998 0.443 0.495 0.00 0.00 +0.020 C BRANCH 19 20 ATOM 20 C LIG 1 -5.492 0.298 0.171 0.00 0.00 +0.017 C BRANCH 20 21 ATOM 21 C LIG 1 -5.728 0.178 -1.343 0.00 0.00 +0.084 C BRANCH 21 22 ATOM 22 N LIG 1 -7.174 0.075 -1.622 0.00 0.00 -0.303 NA ATOM 23 C LIG 1 -7.738 1.424 -1.770 0.00 0.00 +0.105 C BRANCH 22 24 ATOM 24 C LIG 1 -7.470 -0.816 -2.772 0.00 0.00 +0.050 C ATOM 25 C LIG 1 -8.912 -0.697 -3.304 0.00 0.00 +0.024 C ATOM 26 C LIG 1 -7.258 -2.284 -2.354 0.00 0.00 +0.024 C ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 15 19 ENDBRANCH 11 15 ENDBRANCH 2 7 BRANCH 1 27 ATOM 27 O LIG 1 3.465 -1.094 -1.453 0.00 0.00 -0.434 OA BRANCH 27 29 ATOM 28 C LIG 1 5.139 -1.427 0.330 0.00 0.00 +0.082 A ATOM 29 C LIG 1 3.987 -1.785 -0.386 0.00 0.00 +0.143 A ATOM 30 C LIG 1 3.323 -2.975 -0.062 0.00 0.00 +0.050 A ATOM 31 C LIG 1 3.762 -3.760 1.005 0.00 0.00 +0.042 A ATOM 32 C LIG 1 4.874 -3.361 1.737 0.00 0.00 +0.124 A ATOM 33 F LIG 1 5.287 -4.113 2.766 0.00 0.00 -0.205 F ATOM 34 C LIG 1 5.570 -2.205 1.412 0.00 0.00 +0.055 A BRANCH 28 36 ATOM 35 N LIG 1 6.920 -0.325 -0.985 0.00 0.00 -0.295 N ATOM 36 C LIG 1 5.952 -0.239 0.018 0.00 0.00 +0.250 C ATOM 37 O LIG 1 5.759 0.747 0.725 0.00 0.00 -0.270 OA BRANCH 35 38 ATOM 38 C LIG 1 7.777 0.847 -1.273 0.00 0.00 +0.070 C ATOM 39 C LIG 1 6.985 2.058 -1.775 0.00 0.00 +0.028 C ATOM 40 C LIG 1 8.675 1.212 -0.088 0.00 0.00 +0.028 C ENDBRANCH 35 38 BRANCH 35 42 ATOM 41 C LIG 1 6.588 -1.385 -3.205 0.00 0.00 +0.024 C ATOM 42 C LIG 1 7.154 -1.521 -1.802 0.00 0.00 +0.105 C ENDBRANCH 35 42 ENDBRANCH 28 36 ENDBRANCH 27 29 ENDBRANCH 1 27 TORSDOF 13