REMARK Name = BDB055079 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.231 1.230 0.242 0.00 0.00 +0.054 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.212 1.080 -0.196 0.00 0.00 -0.046 A ATOM 3 C LIG 1 1.603 0.719 -1.490 0.00 0.00 +0.007 A ATOM 4 C LIG 1 2.957 0.597 -1.816 0.00 0.00 +0.046 A ATOM 5 C LIG 1 3.943 0.819 -0.855 0.00 0.00 +0.122 A ATOM 6 C LIG 1 3.571 1.200 0.430 0.00 0.00 +0.046 A ATOM 7 C LIG 1 2.216 1.321 0.756 0.00 0.00 +0.007 A BRANCH 5 8 ATOM 8 O LIG 1 5.231 0.699 -1.302 0.00 0.00 -0.477 OA BRANCH 8 9 ATOM 9 C LIG 1 6.225 0.302 -0.336 0.00 0.00 +0.285 C BRANCH 9 10 ATOM 10 C LIG 1 7.008 1.535 0.118 0.00 0.00 +0.346 C ATOM 11 O LIG 1 7.862 1.532 0.993 0.00 0.00 -0.247 OA BRANCH 10 12 ATOM 12 O LIG 1 6.682 2.663 -0.562 0.00 0.00 -0.478 OA ATOM 13 H LIG 1 5.974 2.475 -1.217 0.00 0.00 +0.295 HD ENDBRANCH 10 12 ENDBRANCH 9 10 BRANCH 9 14 ATOM 14 C LIG 1 7.183 -0.675 -1.036 0.00 0.00 +0.091 C BRANCH 14 15 ATOM 15 C LIG 1 7.542 -1.851 -0.158 0.00 0.00 -0.043 A ATOM 16 C LIG 1 6.789 -3.032 -0.213 0.00 0.00 +0.004 A ATOM 17 C LIG 1 7.106 -4.110 0.615 0.00 0.00 +0.000 A ATOM 18 C LIG 1 8.173 -4.016 1.506 0.00 0.00 +0.000 A ATOM 19 C LIG 1 8.923 -2.844 1.573 0.00 0.00 +0.000 A ATOM 20 C LIG 1 8.608 -1.764 0.747 0.00 0.00 +0.004 A ENDBRANCH 14 15 ENDBRANCH 9 14 ENDBRANCH 8 9 ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 21 ATOM 21 C LIG 1 -1.314 1.003 -0.823 0.00 0.00 +0.114 C BRANCH 21 22 ATOM 22 N LIG 1 -2.648 1.149 -0.252 0.00 0.00 -0.285 N BRANCH 22 23 ATOM 23 C LIG 1 -3.233 2.361 -0.123 0.00 0.00 +0.291 A ATOM 24 O LIG 1 -2.521 3.455 -0.544 0.00 0.00 -0.424 OA ATOM 25 C LIG 1 -3.346 4.509 -0.293 0.00 0.00 +0.157 A ATOM 26 C LIG 1 -4.509 4.009 0.264 0.00 0.00 +0.111 A ATOM 27 C LIG 1 -5.530 4.901 0.616 0.00 0.00 +0.031 A ATOM 28 C LIG 1 -5.322 6.270 0.384 0.00 0.00 +0.002 A ATOM 29 C LIG 1 -4.127 6.734 -0.183 0.00 0.00 +0.004 A ATOM 30 C LIG 1 -3.098 5.854 -0.539 0.00 0.00 +0.048 A ATOM 31 N LIG 1 -4.423 2.646 0.368 0.00 0.00 -0.195 NA ENDBRANCH 22 23 BRANCH 22 32 ATOM 32 C LIG 1 -3.357 -0.036 0.212 0.00 0.00 +0.109 C BRANCH 32 33 ATOM 33 C LIG 1 -4.283 -0.569 -0.885 0.00 0.00 +0.019 C BRANCH 33 34 ATOM 34 C LIG 1 -4.950 -1.900 -0.522 0.00 0.00 +0.002 C BRANCH 34 35 ATOM 35 C LIG 1 -5.912 -1.787 0.660 0.00 0.00 +0.000 C BRANCH 35 36 ATOM 36 C LIG 1 -6.788 -3.028 0.877 0.00 0.00 -0.000 C BRANCH 36 38 ATOM 37 C LIG 1 -5.707 -5.197 0.082 0.00 0.00 +0.004 C ATOM 38 C LIG 1 -6.020 -4.294 1.266 0.00 0.00 -0.003 C ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 22 32 ENDBRANCH 21 22 ENDBRANCH 1 21 TORSDOF 16