REMARK Name = BDB030488 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.317 0.269 -1.265 0.00 0.00 +0.159 A ATOM 2 C LIG 1 0.809 -0.504 -0.981 0.00 0.00 +0.203 A ATOM 3 F LIG 1 1.047 -1.596 -1.727 0.00 0.00 -0.198 F ATOM 4 C LIG 1 1.616 -0.143 0.097 0.00 0.00 +0.163 A ATOM 5 N LIG 1 1.294 0.950 0.827 0.00 0.00 -0.218 NA ATOM 6 C LIG 1 0.206 1.645 0.469 0.00 0.00 +0.225 A ATOM 7 N LIG 1 -0.620 1.360 -0.543 0.00 0.00 -0.218 NA ENDROOT BRANCH 1 8 ATOM 8 N LIG 1 -1.108 -0.069 -2.379 0.00 0.00 -0.326 N ATOM 9 H LIG 1 -1.213 -1.084 -2.441 0.00 0.00 +0.148 HD BRANCH 8 10 ATOM 10 C LIG 1 -2.360 0.658 -2.570 0.00 0.00 +0.112 C BRANCH 10 16 ATOM 11 N LIG 1 -5.847 -0.527 -0.346 0.00 0.00 -0.288 NA ATOM 12 C LIG 1 -5.082 -1.639 -0.976 0.00 0.00 +0.160 C ATOM 13 C LIG 1 -3.969 -1.191 -1.946 0.00 0.00 +0.266 C ATOM 14 F LIG 1 -2.950 -2.089 -1.914 0.00 0.00 -0.204 F ATOM 15 F LIG 1 -4.454 -1.204 -3.217 0.00 0.00 -0.204 F ATOM 16 C LIG 1 -3.466 0.205 -1.610 0.00 0.00 +0.078 C ATOM 17 C LIG 1 -4.643 1.204 -1.632 0.00 0.00 +0.026 C ATOM 18 C LIG 1 -6.006 0.571 -1.309 0.00 0.00 +0.085 C BRANCH 11 19 ATOM 19 C LIG 1 -7.162 -1.032 0.128 0.00 0.00 +0.180 C BRANCH 19 23 ATOM 20 N LIG 1 -6.946 0.567 1.964 0.00 0.00 -0.328 N ATOM 21 H LIG 1 -5.969 0.599 1.692 0.00 0.00 +0.145 HD ATOM 22 H LIG 1 -7.317 1.313 2.536 0.00 0.00 +0.145 HD ATOM 23 C LIG 1 -7.813 -0.046 1.102 0.00 0.00 +0.225 C ATOM 24 O LIG 1 -9.021 0.156 1.160 0.00 0.00 -0.275 OA ENDBRANCH 19 23 ENDBRANCH 11 19 ENDBRANCH 10 16 ENDBRANCH 8 10 ENDBRANCH 1 8 BRANCH 4 25 ATOM 25 N LIG 1 2.790 -0.853 0.447 0.00 0.00 -0.305 N BRANCH 25 26 ATOM 26 C LIG 1 3.199 -2.083 -0.253 0.00 0.00 +0.075 C ATOM 27 C LIG 1 3.836 -2.022 -1.618 0.00 0.00 +0.024 C ATOM 28 C LIG 1 4.647 -2.459 -0.439 0.00 0.00 +0.024 C ENDBRANCH 25 26 BRANCH 25 29 ATOM 29 C LIG 1 3.260 -0.682 1.829 0.00 0.00 +0.142 C BRANCH 29 30 ATOM 30 C LIG 1 4.581 0.062 1.901 0.00 0.00 -0.030 A ATOM 31 C LIG 1 5.626 -0.434 2.695 0.00 0.00 +0.006 A ATOM 32 C LIG 1 6.838 0.255 2.791 0.00 0.00 +0.013 A ATOM 33 C LIG 1 7.032 1.459 2.098 0.00 0.00 +0.055 A ATOM 34 C LIG 1 5.981 1.967 1.323 0.00 0.00 +0.013 A ATOM 35 C LIG 1 4.769 1.277 1.228 0.00 0.00 +0.006 A BRANCH 33 36 ATOM 36 C LIG 1 8.330 2.217 2.216 0.00 0.00 +0.417 C ATOM 37 F LIG 1 9.391 1.421 2.531 0.00 0.00 -0.166 F ATOM 38 F LIG 1 8.284 3.176 3.182 0.00 0.00 -0.166 F ATOM 39 F LIG 1 8.680 2.861 1.067 0.00 0.00 -0.166 F ENDBRANCH 33 36 ENDBRANCH 29 30 ENDBRANCH 25 29 ENDBRANCH 4 25 TORSDOF 10