REMARK Name = BDB030344 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.118 1.714 1.405 0.00 0.00 +0.061 A ATOM 2 C LIG 1 4.024 0.987 0.603 0.00 0.00 +0.082 A ATOM 3 C LIG 1 3.909 -0.417 0.593 0.00 0.00 +0.180 A ATOM 4 F LIG 1 4.806 -1.157 -0.079 0.00 0.00 -0.200 F ATOM 5 C LIG 1 2.896 -1.073 1.287 0.00 0.00 +0.164 A ATOM 6 F LIG 1 2.812 -2.410 1.222 0.00 0.00 -0.202 F ATOM 7 C LIG 1 1.979 -0.361 2.058 0.00 0.00 -0.004 A ATOM 8 C LIG 1 2.104 1.034 2.115 0.00 0.00 +0.021 A ENDROOT BRANCH 1 12 ATOM 9 N LIG 1 3.812 3.935 0.630 0.00 0.00 -0.325 N ATOM 10 H LIG 1 4.284 3.497 -0.153 0.00 0.00 +0.145 HD ATOM 11 H LIG 1 3.774 4.944 0.687 0.00 0.00 +0.145 HD ATOM 12 C LIG 1 3.128 3.202 1.552 0.00 0.00 +0.243 C ATOM 13 O LIG 1 2.523 3.755 2.463 0.00 0.00 -0.270 OA ENDBRANCH 1 12 BRANCH 2 14 ATOM 14 N LIG 1 5.126 1.624 -0.048 0.00 0.00 -0.309 N ATOM 15 H LIG 1 5.926 1.595 0.588 0.00 0.00 +0.152 HD BRANCH 14 16 ATOM 16 C LIG 1 5.560 1.359 -1.377 0.00 0.00 +0.067 A ATOM 17 C LIG 1 4.681 0.982 -2.409 0.00 0.00 +0.145 A ATOM 18 F LIG 1 3.376 0.795 -2.158 0.00 0.00 -0.204 F ATOM 19 C LIG 1 5.121 0.806 -3.720 0.00 0.00 +0.054 A ATOM 20 C LIG 1 6.457 1.040 -4.026 0.00 0.00 +0.016 A ATOM 21 I LIG 1 7.129 0.790 -5.976 0.00 0.00 -0.044 I ATOM 22 C LIG 1 7.345 1.458 -3.035 0.00 0.00 +0.016 A ATOM 23 C LIG 1 6.893 1.630 -1.721 0.00 0.00 +0.027 A ENDBRANCH 14 16 ENDBRANCH 2 14 BRANCH 7 24 ATOM 24 C LIG 1 0.864 -1.071 2.784 0.00 0.00 +0.076 C BRANCH 24 25 ATOM 25 C LIG 1 -0.415 -1.121 1.990 0.00 0.00 -0.003 A ATOM 26 C LIG 1 -1.426 -0.185 2.201 0.00 0.00 +0.168 A ATOM 27 F LIG 1 -1.282 0.774 3.129 0.00 0.00 -0.202 F ATOM 28 C LIG 1 -2.588 -0.255 1.440 0.00 0.00 +0.175 A ATOM 29 N LIG 1 -2.789 -1.165 0.461 0.00 0.00 -0.236 NA ATOM 30 C LIG 1 -1.796 -2.061 0.265 0.00 0.00 +0.113 A ATOM 31 C LIG 1 -0.612 -2.082 0.992 0.00 0.00 +0.026 A BRANCH 28 32 ATOM 32 N LIG 1 -3.604 0.727 1.607 0.00 0.00 -0.187 N ATOM 33 H LIG 1 -3.383 1.392 2.346 0.00 0.00 +0.176 HD BRANCH 32 34 ATOM 34 S LIG 1 -5.136 0.124 1.863 0.00 0.00 +0.110 S ATOM 35 O LIG 1 -5.057 -1.033 2.723 0.00 0.00 -0.138 OA ATOM 36 O LIG 1 -5.984 1.244 2.193 0.00 0.00 -0.138 OA BRANCH 34 37 ATOM 37 N LIG 1 -5.515 -0.387 0.318 0.00 0.00 -0.177 NA ATOM 38 H LIG 1 -4.782 -1.045 0.029 0.00 0.00 +0.149 HD BRANCH 37 39 ATOM 39 C LIG 1 -6.860 -0.946 0.172 0.00 0.00 +0.110 C BRANCH 39 40 ATOM 40 C LIG 1 -7.050 -1.322 -1.265 0.00 0.00 +0.005 C ATOM 41 C LIG 1 -7.978 -2.446 -1.651 0.00 0.00 +0.005 C ATOM 42 C LIG 1 -6.491 -2.617 -1.800 0.00 0.00 +0.005 C ENDBRANCH 39 40 ENDBRANCH 37 39 ENDBRANCH 34 37 ENDBRANCH 32 34 ENDBRANCH 28 32 ENDBRANCH 24 25 ENDBRANCH 7 24 TORSDOF 10