REMARK Name = BDB038525 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.434 -1.031 0.398 0.00 0.00 -0.248 N ATOM 2 C LIG 1 0.756 -1.355 -0.253 0.00 0.00 +0.253 C ATOM 3 O LIG 1 0.990 -2.026 -1.241 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 1.834 -0.697 0.497 0.00 0.00 +0.043 A ATOM 5 C LIG 1 3.194 -0.722 0.250 0.00 0.00 +0.019 A ATOM 6 C LIG 1 4.033 -0.009 1.116 0.00 0.00 -0.021 A ATOM 7 C LIG 1 3.469 0.687 2.214 0.00 0.00 +0.018 A ATOM 8 C LIG 1 2.080 0.706 2.450 0.00 0.00 +0.061 A ATOM 9 C LIG 1 1.274 -0.004 1.565 0.00 0.00 -0.006 A ATOM 10 C LIG 1 -0.210 -0.180 1.552 0.00 0.00 +0.151 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -2.985 -2.784 -1.468 0.00 0.00 +0.121 A ATOM 12 N LIG 1 -1.798 -2.300 -1.063 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -1.710 -1.486 0.005 0.00 0.00 +0.131 A ATOM 14 C LIG 1 -2.850 -1.099 0.696 0.00 0.00 +0.054 A ATOM 15 C LIG 1 -4.093 -1.569 0.268 0.00 0.00 +0.007 A ATOM 16 C LIG 1 -4.158 -2.439 -0.816 0.00 0.00 +0.053 A BRANCH 15 17 ATOM 17 C LIG 1 -5.302 -1.160 0.967 0.00 0.00 +0.079 A ATOM 18 N LIG 1 -5.900 -1.960 1.924 0.00 0.00 -0.266 N ATOM 19 C LIG 1 -5.520 -3.302 2.308 0.00 0.00 +0.173 C ATOM 20 N LIG 1 -6.917 -1.370 2.572 0.00 0.00 -0.179 NA ATOM 21 C LIG 1 -6.983 -0.162 2.014 0.00 0.00 +0.146 A ATOM 22 C LIG 1 -6.025 0.021 0.992 0.00 0.00 +0.064 A BRANCH 22 23 ATOM 23 C LIG 1 -5.913 1.349 0.179 0.00 0.00 +0.167 A ATOM 24 N LIG 1 -5.198 1.682 -0.942 0.00 0.00 -0.316 N ATOM 25 C LIG 1 -4.464 0.845 -1.848 0.00 0.00 +0.152 C ATOM 26 C LIG 1 -5.445 3.005 -1.173 0.00 0.00 +0.225 A ATOM 27 N LIG 1 -6.287 3.459 -0.281 0.00 0.00 -0.138 NA ATOM 28 N LIG 1 -6.606 2.414 0.547 0.00 0.00 -0.129 NA ENDBRANCH 22 23 ENDBRANCH 15 17 BRANCH 11 29 ATOM 29 N LIG 1 -3.075 -3.608 -2.602 0.00 0.00 -0.329 N ATOM 30 H LIG 1 -3.585 -4.451 -2.352 0.00 0.00 +0.147 HD BRANCH 29 32 ATOM 31 C LIG 1 -1.350 -2.829 -4.181 0.00 0.00 +0.024 C ATOM 32 C LIG 1 -1.798 -3.938 -3.241 0.00 0.00 +0.099 C ENDBRANCH 29 32 ENDBRANCH 11 29 ENDBRANCH 1 13 BRANCH 8 33 ATOM 33 C LIG 1 1.484 1.451 3.614 0.00 0.00 +0.418 C ATOM 34 F LIG 1 2.389 2.140 4.356 0.00 0.00 -0.166 F ATOM 35 F LIG 1 0.551 2.358 3.213 0.00 0.00 -0.166 F ATOM 36 F LIG 1 0.839 0.618 4.475 0.00 0.00 -0.166 F ENDBRANCH 8 33 BRANCH 6 37 ATOM 37 C LIG 1 5.529 -0.028 0.902 0.00 0.00 +0.195 C BRANCH 37 38 ATOM 38 O LIG 1 6.115 1.248 1.168 0.00 0.00 -0.369 OA BRANCH 38 39 ATOM 39 C LIG 1 5.992 2.173 0.088 0.00 0.00 +0.147 C ATOM 40 C LIG 1 7.034 1.929 -1.010 0.00 0.00 +0.143 C ATOM 41 C LIG 1 7.071 3.261 -1.743 0.00 0.00 +0.034 C ATOM 42 C LIG 1 6.866 4.317 -0.653 0.00 0.00 +0.005 C ATOM 43 C LIG 1 6.342 3.577 0.577 0.00 0.00 +0.034 C BRANCH 40 44 ATOM 44 O LIG 1 8.318 1.660 -0.446 0.00 0.00 -0.389 OA ATOM 45 H LIG 1 8.154 1.286 0.442 0.00 0.00 +0.210 HD ENDBRANCH 40 44 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 6 37 TORSDOF 10