REMARK Name = BDB030381 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.024 -0.425 -1.794 0.00 0.00 -0.004 A ATOM 2 C LIG 1 -0.175 0.938 -2.050 0.00 0.00 +0.164 A ATOM 3 F LIG 1 0.586 1.522 -2.987 0.00 0.00 -0.202 F ATOM 4 C LIG 1 -1.109 1.711 -1.356 0.00 0.00 +0.180 A ATOM 5 F LIG 1 -1.157 3.023 -1.635 0.00 0.00 -0.200 F ATOM 6 C LIG 1 -1.944 1.153 -0.376 0.00 0.00 +0.082 A ATOM 7 C LIG 1 -1.799 -0.234 -0.128 0.00 0.00 +0.061 A ATOM 8 C LIG 1 -0.841 -1.006 -0.816 0.00 0.00 +0.021 A ENDROOT BRANCH 7 9 ATOM 9 C LIG 1 -2.662 -0.898 0.890 0.00 0.00 +0.246 C ATOM 10 N LIG 1 -3.101 -2.171 0.572 0.00 0.00 -0.308 N ATOM 11 H LIG 1 -2.971 -2.517 -0.371 0.00 0.00 +0.149 HD ATOM 12 O LIG 1 -2.968 -0.301 1.918 0.00 0.00 -0.270 OA BRANCH 10 13 ATOM 13 C LIG 1 -3.980 -2.901 1.430 0.00 0.00 +0.073 C ATOM 14 C LIG 1 -3.430 -3.908 2.402 0.00 0.00 +0.024 C ATOM 15 C LIG 1 -4.218 -4.370 1.211 0.00 0.00 +0.024 C ENDBRANCH 10 13 ENDBRANCH 7 9 BRANCH 6 16 ATOM 16 N LIG 1 -2.944 1.886 0.302 0.00 0.00 -0.309 N ATOM 17 H LIG 1 -3.140 1.519 1.243 0.00 0.00 +0.152 HD BRANCH 16 18 ATOM 18 C LIG 1 -3.691 3.038 -0.003 0.00 0.00 +0.067 A ATOM 19 C LIG 1 -4.258 3.780 1.047 0.00 0.00 +0.145 A ATOM 20 F LIG 1 -4.099 3.357 2.312 0.00 0.00 -0.204 F ATOM 21 C LIG 1 -4.990 4.945 0.827 0.00 0.00 +0.054 A ATOM 22 C LIG 1 -5.168 5.393 -0.477 0.00 0.00 +0.016 A ATOM 23 I LIG 1 -6.254 7.126 -0.838 0.00 0.00 -0.044 I ATOM 24 C LIG 1 -4.621 4.680 -1.544 0.00 0.00 +0.016 A ATOM 25 C LIG 1 -3.887 3.511 -1.304 0.00 0.00 +0.027 A ENDBRANCH 16 18 ENDBRANCH 6 16 BRANCH 1 26 ATOM 26 C LIG 1 0.998 -1.241 -2.546 0.00 0.00 +0.076 C BRANCH 26 30 ATOM 27 C LIG 1 4.291 -1.133 -0.617 0.00 0.00 +0.084 A ATOM 28 C LIG 1 3.186 -0.757 -1.386 0.00 0.00 +0.149 A ATOM 29 F LIG 1 3.114 0.505 -1.838 0.00 0.00 -0.203 F ATOM 30 C LIG 1 2.178 -1.669 -1.711 0.00 0.00 -0.006 A ATOM 31 C LIG 1 2.293 -2.985 -1.239 0.00 0.00 +0.007 A ATOM 32 C LIG 1 3.395 -3.368 -0.468 0.00 0.00 +0.002 A ATOM 33 C LIG 1 4.395 -2.444 -0.159 0.00 0.00 +0.027 A BRANCH 27 34 ATOM 34 N LIG 1 5.296 -0.149 -0.293 0.00 0.00 -0.204 N ATOM 35 H LIG 1 5.149 0.678 -0.875 0.00 0.00 +0.175 HD BRANCH 34 36 ATOM 36 S LIG 1 5.247 0.381 1.312 0.00 0.00 +0.109 S ATOM 37 O LIG 1 5.383 -0.738 2.210 0.00 0.00 -0.138 OA ATOM 38 O LIG 1 4.177 1.341 1.408 0.00 0.00 -0.138 OA BRANCH 36 40 ATOM 39 C LIG 1 7.925 0.524 1.146 0.00 0.00 +0.129 C ATOM 40 N LIG 1 6.672 1.249 1.325 0.00 0.00 -0.180 NA ATOM 41 H LIG 1 6.592 2.159 0.881 0.00 0.00 +0.149 HD ENDBRANCH 36 40 ENDBRANCH 34 36 ENDBRANCH 27 34 ENDBRANCH 26 30 ENDBRANCH 1 26 TORSDOF 9