REMARK Name = BDB017970 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.085 -0.392 -1.140 0.00 0.00 -0.012 A ATOM 2 C LIG 1 0.073 -1.281 -0.728 0.00 0.00 +0.020 A ATOM 3 C LIG 1 -1.125 -0.757 -0.272 0.00 0.00 +0.048 A ATOM 4 C LIG 1 -2.316 -1.464 0.212 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -3.251 -0.503 0.543 0.00 0.00 -0.257 N ATOM 6 C LIG 1 -2.752 0.858 0.347 0.00 0.00 +0.194 C ATOM 7 O LIG 1 -2.414 -2.672 0.296 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -1.374 0.609 -0.204 0.00 0.00 +0.054 A ATOM 9 C LIG 1 -0.397 1.491 -0.602 0.00 0.00 +0.132 A ATOM 10 F LIG 1 -0.605 2.812 -0.557 0.00 0.00 -0.205 F ATOM 11 C LIG 1 0.826 1.001 -1.069 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -2.670 1.626 1.682 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -2.186 1.008 2.855 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -2.092 1.715 4.057 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -2.472 3.053 4.105 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -2.355 3.923 5.585 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -2.942 3.691 2.961 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -3.036 2.983 1.759 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 6 19 ATOM 19 O LIG 1 -3.633 1.550 -0.540 0.00 0.00 -0.351 OA ATOM 20 C LIG 1 -3.604 1.169 -1.909 0.00 0.00 +0.197 C ENDBRANCH 6 19 BRANCH 1 21 ATOM 21 C LIG 1 2.441 -0.910 -1.654 0.00 0.00 +0.094 C BRANCH 21 22 ATOM 22 C LIG 1 3.592 -0.449 -0.687 0.00 0.00 +0.028 C ATOM 23 C LIG 1 3.429 -1.040 0.733 0.00 0.00 +0.022 C ATOM 24 C LIG 1 4.557 -0.601 1.668 0.00 0.00 +0.085 C ATOM 25 N LIG 1 5.860 -0.972 1.113 0.00 0.00 -0.292 NA ATOM 26 C LIG 1 6.091 -0.359 -0.195 0.00 0.00 +0.085 C ATOM 27 C LIG 1 5.011 -0.793 -1.191 0.00 0.00 +0.022 C BRANCH 25 28 ATOM 28 C LIG 1 6.973 -0.745 2.062 0.00 0.00 +0.205 C BRANCH 28 29 ATOM 29 C LIG 1 7.221 0.706 2.467 0.00 0.00 +0.319 C ATOM 30 O LIG 1 6.661 1.718 2.082 0.00 0.00 -0.250 OA BRANCH 29 31 ATOM 31 O LIG 1 8.217 0.801 3.377 0.00 0.00 -0.480 OA ATOM 32 H LIG 1 8.279 1.764 3.555 0.00 0.00 +0.295 HD ENDBRANCH 29 31 ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 21 22 BRANCH 21 34 ATOM 33 C LIG 1 1.583 -0.854 -4.100 0.00 0.00 +0.007 C ATOM 34 C LIG 1 2.677 -0.438 -3.116 0.00 0.00 +0.036 C ENDBRANCH 21 34 BRANCH 21 35 ATOM 35 O LIG 1 2.407 -2.342 -1.675 0.00 0.00 -0.384 OA ATOM 36 H LIG 1 3.242 -2.662 -2.053 0.00 0.00 +0.211 HD ENDBRANCH 21 35 ENDBRANCH 1 21 BRANCH 5 37 ATOM 37 C LIG 1 -4.567 -0.807 1.073 0.00 0.00 +0.146 C BRANCH 37 38 ATOM 38 C LIG 1 -5.619 -0.954 -0.000 0.00 0.00 -0.030 A ATOM 39 C LIG 1 -6.547 0.072 -0.234 0.00 0.00 +0.006 A ATOM 40 C LIG 1 -7.509 -0.058 -1.238 0.00 0.00 +0.020 A ATOM 41 C LIG 1 -7.548 -1.214 -2.014 0.00 0.00 +0.041 A ATOM 42 CL LIG 1 -8.730 -1.371 -3.255 0.00 0.00 -0.084 Cl ATOM 43 C LIG 1 -6.633 -2.242 -1.796 0.00 0.00 +0.020 A ATOM 44 C LIG 1 -5.671 -2.111 -0.792 0.00 0.00 +0.006 A ENDBRANCH 37 38 ENDBRANCH 5 37 TORSDOF 11