REMARK Name = BDB038426 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.412 -2.722 0.414 0.00 0.00 +0.121 A ATOM 2 N LIG 1 -2.185 -2.201 0.269 0.00 0.00 -0.217 NA ATOM 3 C LIG 1 -2.022 -0.866 0.256 0.00 0.00 +0.131 A ATOM 4 C LIG 1 -3.114 -0.016 0.390 0.00 0.00 +0.052 A ATOM 5 C LIG 1 -4.410 -0.542 0.490 0.00 0.00 -0.011 A ATOM 6 C LIG 1 -4.544 -1.931 0.518 0.00 0.00 +0.052 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -0.725 -0.342 0.072 0.00 0.00 -0.248 N ATOM 8 C LIG 1 0.432 -1.110 -0.034 0.00 0.00 +0.253 C ATOM 9 O LIG 1 0.620 -2.310 0.039 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 1.536 -0.169 -0.272 0.00 0.00 +0.043 A ATOM 11 C LIG 1 2.881 -0.442 -0.443 0.00 0.00 +0.018 A ATOM 12 C LIG 1 3.748 0.634 -0.674 0.00 0.00 -0.032 A ATOM 13 C LIG 1 3.231 1.952 -0.706 0.00 0.00 +0.017 A ATOM 14 C LIG 1 1.858 2.216 -0.519 0.00 0.00 +0.061 A ATOM 15 C LIG 1 1.021 1.124 -0.309 0.00 0.00 -0.006 A ATOM 16 C LIG 1 -0.458 1.077 -0.091 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 1.320 3.621 -0.577 0.00 0.00 +0.418 C ATOM 18 F LIG 1 2.279 4.572 -0.403 0.00 0.00 -0.166 F ATOM 19 F LIG 1 0.381 3.862 0.379 0.00 0.00 -0.166 F ATOM 20 F LIG 1 0.728 3.897 -1.768 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 5.229 0.388 -0.851 0.00 0.00 +0.116 C BRANCH 21 22 ATOM 22 N LIG 1 5.876 0.226 0.448 0.00 0.00 -0.310 NA ATOM 23 H LIG 1 5.712 1.060 1.010 0.00 0.00 +0.122 HD BRANCH 22 24 ATOM 24 C LIG 1 7.317 0.009 0.294 0.00 0.00 +0.109 C BRANCH 24 25 ATOM 25 C LIG 1 8.000 -0.218 1.647 0.00 0.00 +0.175 C BRANCH 25 26 ATOM 26 O LIG 1 9.399 -0.452 1.468 0.00 0.00 -0.375 OA BRANCH 26 27 ATOM 27 C LIG 1 10.197 0.748 1.479 0.00 0.00 +0.118 C ATOM 28 C LIG 1 10.699 1.218 0.144 0.00 0.00 +0.034 C ATOM 29 C LIG 1 11.637 0.544 1.101 0.00 0.00 +0.034 C ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 5 30 ATOM 30 C LIG 1 -5.595 0.340 0.520 0.00 0.00 -0.007 A ATOM 31 C LIG 1 -5.843 1.319 -0.475 0.00 0.00 +0.028 A ATOM 32 C LIG 1 -6.965 2.161 -0.373 0.00 0.00 +0.031 A ATOM 33 C LIG 1 -7.862 2.028 0.689 0.00 0.00 +0.052 A ATOM 34 C LIG 1 -7.637 1.054 1.663 0.00 0.00 +0.019 A ATOM 35 C LIG 1 -6.516 0.223 1.580 0.00 0.00 +0.010 A BRANCH 31 36 ATOM 36 C LIG 1 -4.944 1.519 -1.611 0.00 0.00 +0.164 A ATOM 37 N LIG 1 -4.758 0.661 -2.667 0.00 0.00 -0.317 N ATOM 38 C LIG 1 -5.433 -0.578 -2.942 0.00 0.00 +0.152 C ATOM 39 C LIG 1 -3.779 1.212 -3.437 0.00 0.00 +0.225 A ATOM 40 N LIG 1 -3.389 2.346 -2.906 0.00 0.00 -0.138 NA ATOM 41 N LIG 1 -4.133 2.549 -1.768 0.00 0.00 -0.129 NA ENDBRANCH 31 36 BRANCH 33 42 ATOM 42 C LIG 1 -9.007 2.886 0.778 0.00 0.00 +0.099 C ATOM 43 N LIG 1 -9.941 3.570 0.850 0.00 0.00 -0.191 NA ENDBRANCH 33 42 ENDBRANCH 5 30 BRANCH 1 44 ATOM 44 N LIG 1 -3.477 -4.116 0.392 0.00 0.00 -0.329 N ATOM 45 H LIG 1 -2.493 -4.376 0.266 0.00 0.00 +0.147 HD BRANCH 44 47 ATOM 46 C LIG 1 -5.311 -5.441 1.299 0.00 0.00 +0.024 C ATOM 47 C LIG 1 -4.009 -4.723 1.609 0.00 0.00 +0.099 C ENDBRANCH 44 47 ENDBRANCH 1 44 TORSDOF 13