REMARK Name = BDB042895 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.418 -0.950 -2.616 0.00 0.00 +0.280 A ATOM 2 C LIG 1 -2.254 -0.183 -2.457 0.00 0.00 +0.187 A ATOM 3 N LIG 1 -2.234 1.071 -2.976 0.00 0.00 -0.214 NA ATOM 4 C LIG 1 -3.352 1.502 -3.578 0.00 0.00 +0.247 A ATOM 5 N LIG 1 -4.489 0.798 -3.725 0.00 0.00 -0.134 NA ATOM 6 N LIG 1 -4.516 -0.460 -3.249 0.00 0.00 -0.106 NA ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -1.088 -0.619 -1.842 0.00 0.00 -0.310 N ATOM 8 C LIG 1 -0.024 0.371 -1.621 0.00 0.00 +0.116 C ATOM 9 C LIG 1 0.810 -0.191 -0.472 0.00 0.00 +0.013 C ATOM 10 C LIG 1 0.828 0.648 0.833 0.00 0.00 +0.094 C ATOM 11 N LIG 1 2.275 0.301 0.972 0.00 0.00 -0.298 NA ATOM 12 C LIG 1 2.323 0.125 -0.502 0.00 0.00 +0.094 C ATOM 13 C LIG 1 0.378 -1.646 -0.318 0.00 0.00 +0.030 C ATOM 14 C LIG 1 -1.083 -1.613 -0.766 0.00 0.00 +0.107 C BRANCH 11 15 ATOM 15 C LIG 1 3.067 1.464 1.444 0.00 0.00 +0.059 C BRANCH 15 16 ATOM 16 C LIG 1 2.626 1.839 2.906 0.00 0.00 -0.000 C ATOM 17 C LIG 1 3.223 3.174 3.372 0.00 0.00 +0.009 C ATOM 18 C LIG 1 2.922 0.747 3.941 0.00 0.00 +0.009 C ENDBRANCH 15 16 BRANCH 15 19 ATOM 19 C LIG 1 4.595 1.168 1.387 0.00 0.00 +0.020 C BRANCH 19 20 ATOM 20 C LIG 1 5.217 1.219 -0.016 0.00 0.00 +0.017 C BRANCH 20 21 ATOM 21 C LIG 1 6.749 1.317 0.005 0.00 0.00 +0.081 C BRANCH 21 22 ATOM 22 N LIG 1 7.346 0.154 0.655 0.00 0.00 -0.316 NA ATOM 23 H LIG 1 7.026 -0.707 0.210 0.00 0.00 +0.122 HD BRANCH 22 24 ATOM 24 C LIG 1 8.807 0.196 0.701 0.00 0.00 +0.086 C BRANCH 24 25 ATOM 25 C LIG 1 9.468 -0.111 -0.640 0.00 0.00 +0.087 C BRANCH 25 26 ATOM 26 C LIG 1 10.976 -0.103 -0.505 0.00 0.00 +0.342 C ATOM 27 F LIG 1 11.534 -0.364 -1.715 0.00 0.00 -0.209 F ATOM 28 F LIG 1 11.373 -1.099 0.325 0.00 0.00 -0.209 F ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 15 19 ENDBRANCH 11 15 ENDBRANCH 2 7 BRANCH 1 29 ATOM 29 O LIG 1 -3.443 -2.266 -2.182 0.00 0.00 -0.434 OA BRANCH 29 31 ATOM 30 C LIG 1 -5.519 -2.662 -0.983 0.00 0.00 +0.082 A ATOM 31 C LIG 1 -4.681 -2.859 -2.091 0.00 0.00 +0.143 A ATOM 32 C LIG 1 -5.052 -3.750 -3.104 0.00 0.00 +0.050 A ATOM 33 C LIG 1 -6.271 -4.427 -3.015 0.00 0.00 +0.042 A ATOM 34 C LIG 1 -7.089 -4.233 -1.903 0.00 0.00 +0.124 A ATOM 35 F LIG 1 -8.247 -4.904 -1.813 0.00 0.00 -0.205 F ATOM 36 C LIG 1 -6.720 -3.368 -0.877 0.00 0.00 +0.055 A BRANCH 30 38 ATOM 37 N LIG 1 -5.793 -0.585 0.359 0.00 0.00 -0.295 N ATOM 38 C LIG 1 -5.101 -1.785 0.126 0.00 0.00 +0.250 C ATOM 39 O LIG 1 -4.146 -2.167 0.797 0.00 0.00 -0.270 OA BRANCH 37 40 ATOM 40 C LIG 1 -5.251 0.279 1.432 0.00 0.00 +0.070 C ATOM 41 C LIG 1 -4.120 1.168 0.903 0.00 0.00 +0.028 C ATOM 42 C LIG 1 -6.302 1.121 2.157 0.00 0.00 +0.028 C ENDBRANCH 37 40 BRANCH 37 44 ATOM 43 C LIG 1 -8.201 -0.186 -0.228 0.00 0.00 +0.024 C ATOM 44 C LIG 1 -6.737 -0.006 -0.614 0.00 0.00 +0.105 C ENDBRANCH 37 44 ENDBRANCH 30 38 ENDBRANCH 29 31 ENDBRANCH 1 29 TORSDOF 15