REMARK Name = BDB030410 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.871 -1.484 -1.564 0.00 0.00 -0.004 A ATOM 2 C LIG 1 -2.660 -1.936 -0.506 0.00 0.00 +0.164 A ATOM 3 F LIG 1 -2.470 -3.173 -0.020 0.00 0.00 -0.202 F ATOM 4 C LIG 1 -3.663 -1.139 0.049 0.00 0.00 +0.180 A ATOM 5 F LIG 1 -4.418 -1.679 1.020 0.00 0.00 -0.200 F ATOM 6 C LIG 1 -3.928 0.154 -0.428 0.00 0.00 +0.082 A ATOM 7 C LIG 1 -3.131 0.612 -1.507 0.00 0.00 +0.061 A ATOM 8 C LIG 1 -2.135 -0.207 -2.078 0.00 0.00 +0.021 A ENDROOT BRANCH 7 9 ATOM 9 C LIG 1 -3.364 1.966 -2.083 0.00 0.00 +0.243 C ATOM 10 O LIG 1 -4.473 2.484 -2.071 0.00 0.00 -0.270 OA ATOM 11 N LIG 1 -2.283 2.625 -2.601 0.00 0.00 -0.325 N ATOM 12 H LIG 1 -2.441 3.589 -2.869 0.00 0.00 +0.145 HD ATOM 13 H LIG 1 -1.333 2.360 -2.379 0.00 0.00 +0.145 HD ENDBRANCH 7 9 BRANCH 6 14 ATOM 14 N LIG 1 -4.897 1.007 0.145 0.00 0.00 -0.309 N ATOM 15 H LIG 1 -5.256 1.711 -0.515 0.00 0.00 +0.152 HD BRANCH 14 16 ATOM 16 C LIG 1 -5.463 1.125 1.428 0.00 0.00 +0.067 A ATOM 17 C LIG 1 -6.697 1.785 1.567 0.00 0.00 +0.145 A ATOM 18 F LIG 1 -7.285 2.313 0.481 0.00 0.00 -0.204 F ATOM 19 C LIG 1 -7.339 1.915 2.797 0.00 0.00 +0.054 A ATOM 20 C LIG 1 -6.743 1.372 3.929 0.00 0.00 +0.016 A ATOM 21 I LIG 1 -7.677 1.548 5.777 0.00 0.00 -0.044 I ATOM 22 C LIG 1 -5.519 0.712 3.828 0.00 0.00 +0.016 A ATOM 23 C LIG 1 -4.887 0.591 2.583 0.00 0.00 +0.027 A ENDBRANCH 14 16 ENDBRANCH 6 14 BRANCH 1 24 ATOM 24 C LIG 1 -0.827 -2.394 -2.170 0.00 0.00 +0.076 C BRANCH 24 28 ATOM 25 C LIG 1 2.575 -0.712 -1.730 0.00 0.00 +0.083 A ATOM 26 C LIG 1 1.358 -1.345 -1.458 0.00 0.00 +0.149 A ATOM 27 F LIG 1 1.019 -1.583 -0.180 0.00 0.00 -0.203 F ATOM 28 C LIG 1 0.487 -1.722 -2.486 0.00 0.00 -0.006 A ATOM 29 C LIG 1 0.859 -1.450 -3.811 0.00 0.00 +0.007 A ATOM 30 C LIG 1 2.069 -0.807 -4.089 0.00 0.00 +0.002 A ATOM 31 C LIG 1 2.925 -0.434 -3.050 0.00 0.00 +0.027 A BRANCH 25 32 ATOM 32 N LIG 1 3.430 -0.341 -0.639 0.00 0.00 -0.217 N ATOM 33 H LIG 1 2.981 -0.457 0.275 0.00 0.00 +0.173 HD BRANCH 32 34 ATOM 34 S LIG 1 4.956 -1.087 -0.624 0.00 0.00 +0.051 S ATOM 35 O LIG 1 5.795 -0.410 -1.591 0.00 0.00 -0.155 OA ATOM 36 O LIG 1 4.741 -2.517 -0.705 0.00 0.00 -0.155 OA BRANCH 34 37 ATOM 37 C LIG 1 5.686 -0.733 0.989 0.00 0.00 +0.130 C ATOM 38 C LIG 1 6.914 -1.552 1.310 0.00 0.00 +0.036 C ATOM 39 C LIG 1 5.614 -1.828 2.024 0.00 0.00 +0.036 C BRANCH 37 40 ATOM 40 C LIG 1 5.572 0.701 1.353 0.00 0.00 +0.190 C BRANCH 40 42 ATOM 41 C LIG 1 4.083 2.293 2.256 0.00 0.00 +0.194 C ATOM 42 O LIG 1 4.280 0.921 1.931 0.00 0.00 -0.381 OA ENDBRANCH 40 42 ENDBRANCH 37 40 ENDBRANCH 34 37 ENDBRANCH 32 34 ENDBRANCH 25 32 ENDBRANCH 24 28 ENDBRANCH 1 24 TORSDOF 10