REMARK Name = BDB030404 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.059 -0.242 -1.767 0.00 0.00 -0.004 A ATOM 2 C LIG 1 0.369 0.969 -1.221 0.00 0.00 +0.164 A ATOM 3 F LIG 1 -0.521 1.947 -1.002 0.00 0.00 -0.202 F ATOM 4 C LIG 1 1.711 1.190 -0.908 0.00 0.00 +0.180 A ATOM 5 F LIG 1 2.049 2.403 -0.441 0.00 0.00 -0.200 F ATOM 6 C LIG 1 2.690 0.207 -1.122 0.00 0.00 +0.082 A ATOM 7 C LIG 1 2.252 -1.026 -1.666 0.00 0.00 +0.061 A ATOM 8 C LIG 1 0.897 -1.240 -1.992 0.00 0.00 +0.021 A ENDROOT BRANCH 7 9 ATOM 9 C LIG 1 3.237 -2.110 -1.936 0.00 0.00 +0.243 C ATOM 10 O LIG 1 4.398 -1.861 -2.235 0.00 0.00 -0.270 OA ATOM 11 N LIG 1 2.804 -3.401 -1.804 0.00 0.00 -0.325 N ATOM 12 H LIG 1 3.525 -4.111 -1.863 0.00 0.00 +0.145 HD ATOM 13 H LIG 1 1.974 -3.637 -1.280 0.00 0.00 +0.145 HD ENDBRANCH 7 9 BRANCH 6 14 ATOM 14 N LIG 1 4.046 0.380 -0.767 0.00 0.00 -0.309 N ATOM 15 H LIG 1 4.688 -0.196 -1.329 0.00 0.00 +0.152 HD BRANCH 14 16 ATOM 16 C LIG 1 4.710 1.133 0.219 0.00 0.00 +0.067 A ATOM 17 C LIG 1 6.079 1.409 0.056 0.00 0.00 +0.145 A ATOM 18 F LIG 1 6.724 0.922 -1.017 0.00 0.00 -0.204 F ATOM 19 C LIG 1 6.801 2.170 0.972 0.00 0.00 +0.054 A ATOM 20 C LIG 1 6.147 2.680 2.087 0.00 0.00 +0.016 A ATOM 21 I LIG 1 7.196 3.819 3.471 0.00 0.00 -0.044 I ATOM 22 C LIG 1 4.790 2.427 2.281 0.00 0.00 +0.016 A ATOM 23 C LIG 1 4.079 1.659 1.350 0.00 0.00 +0.027 A ENDBRANCH 14 16 ENDBRANCH 6 14 BRANCH 1 24 ATOM 24 C LIG 1 -1.515 -0.463 -2.098 0.00 0.00 +0.076 C BRANCH 24 28 ATOM 25 C LIG 1 -4.023 -0.182 0.765 0.00 0.00 +0.083 A ATOM 26 C LIG 1 -3.247 0.120 -0.358 0.00 0.00 +0.149 A ATOM 27 F LIG 1 -3.363 1.334 -0.919 0.00 0.00 -0.203 F ATOM 28 C LIG 1 -2.357 -0.814 -0.897 0.00 0.00 -0.006 A ATOM 29 C LIG 1 -2.269 -2.077 -0.292 0.00 0.00 +0.007 A ATOM 30 C LIG 1 -3.052 -2.387 0.825 0.00 0.00 +0.002 A ATOM 31 C LIG 1 -3.934 -1.442 1.352 0.00 0.00 +0.027 A BRANCH 25 32 ATOM 32 N LIG 1 -4.972 0.777 1.253 0.00 0.00 -0.218 N ATOM 33 H LIG 1 -4.703 1.742 1.029 0.00 0.00 +0.173 HD BRANCH 32 35 ATOM 34 C LIG 1 -7.371 0.135 2.240 0.00 0.00 +0.218 C ATOM 35 S LIG 1 -6.570 0.570 0.713 0.00 0.00 +0.040 S ATOM 36 O LIG 1 -6.658 -0.554 -0.191 0.00 0.00 -0.155 OA ATOM 37 O LIG 1 -7.032 1.889 0.338 0.00 0.00 -0.155 OA ENDBRANCH 32 35 ENDBRANCH 25 32 ENDBRANCH 24 28 ENDBRANCH 1 24 TORSDOF 7