REMARK Name = BDB027462 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.104 0.479 -0.271 0.00 0.00 +0.053 A ATOM 2 C LIG 1 -0.790 -0.283 -1.037 0.00 0.00 -0.003 A ATOM 3 C LIG 1 -1.791 0.377 -1.775 0.00 0.00 +0.035 A ATOM 4 C LIG 1 -1.889 1.767 -1.747 0.00 0.00 +0.071 A ATOM 5 N LIG 1 -1.015 2.515 -1.035 0.00 0.00 -0.253 NA ATOM 6 C LIG 1 -0.061 1.867 -0.324 0.00 0.00 +0.134 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -2.926 2.522 -2.482 0.00 0.00 +0.003 A ATOM 8 C LIG 1 -2.668 3.830 -2.939 0.00 0.00 +0.051 A ATOM 9 C LIG 1 -3.635 4.551 -3.635 0.00 0.00 +0.159 A ATOM 10 F LIG 1 -3.353 5.790 -4.061 0.00 0.00 -0.202 F ATOM 11 C LIG 1 -4.880 3.994 -3.888 0.00 0.00 +0.158 A ATOM 12 F LIG 1 -5.810 4.688 -4.558 0.00 0.00 -0.202 F ATOM 13 C LIG 1 -5.173 2.712 -3.444 0.00 0.00 +0.042 A ATOM 14 C LIG 1 -4.203 1.983 -2.745 0.00 0.00 +0.013 A ENDBRANCH 4 7 BRANCH 1 17 ATOM 15 C LIG 1 3.636 -0.565 0.674 0.00 0.00 +0.078 C ATOM 16 C LIG 1 2.436 -0.053 -0.214 0.00 0.00 +0.133 C ATOM 17 N LIG 1 1.117 -0.161 0.479 0.00 0.00 -0.326 N ATOM 18 C LIG 1 1.170 0.286 1.882 0.00 0.00 +0.105 C ATOM 19 C LIG 1 2.045 -0.679 2.686 0.00 0.00 +0.021 C ATOM 20 C LIG 1 3.083 -1.423 1.837 0.00 0.00 +0.031 C BRANCH 15 25 ATOM 21 C LIG 1 7.301 2.363 2.791 0.00 0.00 +0.089 C ATOM 22 C LIG 1 6.132 1.738 2.150 0.00 0.00 +0.135 A ATOM 23 O LIG 1 5.128 2.573 1.775 0.00 0.00 -0.360 OA ATOM 24 N LIG 1 4.111 1.843 1.194 0.00 0.00 -0.081 NA ATOM 25 C LIG 1 4.507 0.561 1.218 0.00 0.00 +0.105 A ATOM 26 C LIG 1 5.789 0.451 1.823 0.00 0.00 +0.072 A ENDBRANCH 15 25 BRANCH 15 27 ATOM 27 N LIG 1 4.533 -1.437 -0.131 0.00 0.00 -0.319 NA ATOM 28 H LIG 1 4.875 -0.905 -0.932 0.00 0.00 +0.119 HD ATOM 29 H LIG 1 3.992 -2.212 -0.513 0.00 0.00 +0.119 HD ENDBRANCH 15 27 ENDBRANCH 1 17 BRANCH 2 30 ATOM 30 C LIG 1 -0.745 -1.790 -1.055 0.00 0.00 +0.161 C BRANCH 30 31 ATOM 31 N LIG 1 -1.655 -2.355 -0.080 0.00 0.00 -0.310 N ATOM 32 C LIG 1 -2.954 -2.721 -0.300 0.00 0.00 +0.166 A ATOM 33 C LIG 1 -3.387 -3.232 0.914 0.00 0.00 +0.147 A ATOM 34 C LIG 1 -4.716 -3.681 0.971 0.00 0.00 +0.147 A ATOM 35 N LIG 1 -5.469 -3.614 -0.150 0.00 0.00 -0.219 NA ATOM 36 C LIG 1 -4.914 -3.090 -1.264 0.00 0.00 +0.225 A ATOM 37 N LIG 1 -2.371 -3.207 1.849 0.00 0.00 -0.231 NA ATOM 38 N LIG 1 -3.663 -2.614 -1.437 0.00 0.00 -0.216 NA ATOM 39 C LIG 1 -1.348 -2.670 1.217 0.00 0.00 +0.202 A BRANCH 34 40 ATOM 40 N LIG 1 -5.291 -4.215 2.117 0.00 0.00 -0.341 N ATOM 41 H LIG 1 -4.611 -4.545 2.792 0.00 0.00 +0.144 HD ATOM 42 H LIG 1 -6.081 -4.809 1.910 0.00 0.00 +0.144 HD ENDBRANCH 34 40 ENDBRANCH 30 31 ENDBRANCH 2 30 TORSDOF 7