REMARK Name = BDB030422 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.239 -0.055 -0.480 0.00 0.00 -0.004 A ATOM 2 C LIG 1 0.432 1.010 -0.074 0.00 0.00 +0.164 A ATOM 3 F LIG 1 0.979 2.223 0.096 0.00 0.00 -0.202 F ATOM 4 C LIG 1 -0.929 0.834 0.178 0.00 0.00 +0.180 A ATOM 5 F LIG 1 -1.621 1.895 0.625 0.00 0.00 -0.200 F ATOM 6 C LIG 1 -1.550 -0.416 0.032 0.00 0.00 +0.082 A ATOM 7 C LIG 1 -0.731 -1.493 -0.391 0.00 0.00 +0.063 A ATOM 8 C LIG 1 0.648 -1.315 -0.630 0.00 0.00 +0.022 A ENDROOT BRANCH 7 9 ATOM 9 C LIG 1 -1.319 -2.853 -0.556 0.00 0.00 +0.269 C ATOM 10 N LIG 1 -0.836 -3.579 -1.630 0.00 0.00 -0.191 N ATOM 11 H LIG 1 -0.491 -3.069 -2.435 0.00 0.00 +0.183 HD ATOM 12 O LIG 1 -2.184 -3.231 0.229 0.00 0.00 -0.268 OA BRANCH 10 13 ATOM 13 O LIG 1 -1.660 -4.682 -1.976 0.00 0.00 -0.283 OA ATOM 14 C LIG 1 -1.045 -5.873 -1.494 0.00 0.00 +0.226 C ENDBRANCH 10 13 ENDBRANCH 7 9 BRANCH 6 15 ATOM 15 N LIG 1 -2.934 -0.618 0.227 0.00 0.00 -0.309 N ATOM 16 H LIG 1 -3.172 -1.580 0.505 0.00 0.00 +0.152 HD BRANCH 15 17 ATOM 17 C LIG 1 -4.069 0.200 0.084 0.00 0.00 +0.067 A ATOM 18 C LIG 1 -5.260 -0.169 0.723 0.00 0.00 +0.145 A ATOM 19 F LIG 1 -5.300 -1.308 1.434 0.00 0.00 -0.204 F ATOM 20 C LIG 1 -6.420 0.605 0.645 0.00 0.00 +0.044 A ATOM 21 C LIG 1 -6.446 1.805 -0.080 0.00 0.00 -0.041 A ATOM 22 C LIG 1 -5.247 2.172 -0.719 0.00 0.00 +0.006 A ATOM 23 C LIG 1 -4.083 1.390 -0.639 0.00 0.00 +0.026 A BRANCH 21 24 ATOM 24 C LIG 1 -7.672 2.690 -0.204 0.00 0.00 +0.019 C ATOM 25 C LIG 1 -8.719 2.757 0.882 0.00 0.00 +0.009 C ATOM 26 C LIG 1 -9.038 2.084 -0.423 0.00 0.00 +0.009 C ENDBRANCH 21 24 ENDBRANCH 15 17 ENDBRANCH 6 15 BRANCH 1 27 ATOM 27 C LIG 1 2.716 0.150 -0.712 0.00 0.00 +0.076 C BRANCH 27 31 ATOM 28 C LIG 1 5.840 0.281 1.410 0.00 0.00 +0.175 A ATOM 29 C LIG 1 4.983 0.327 0.314 0.00 0.00 +0.168 A ATOM 30 F LIG 1 5.434 0.580 -0.923 0.00 0.00 -0.202 F ATOM 31 C LIG 1 3.619 0.068 0.497 0.00 0.00 -0.003 A ATOM 32 C LIG 1 3.188 -0.259 1.789 0.00 0.00 +0.026 A ATOM 33 C LIG 1 4.124 -0.316 2.815 0.00 0.00 +0.113 A ATOM 34 N LIG 1 5.443 -0.069 2.652 0.00 0.00 -0.236 NA BRANCH 28 35 ATOM 35 N LIG 1 7.245 0.471 1.381 0.00 0.00 -0.187 N ATOM 36 H LIG 1 7.568 0.412 2.346 0.00 0.00 +0.176 HD BRANCH 35 37 ATOM 37 S LIG 1 7.788 1.902 0.724 0.00 0.00 +0.110 S ATOM 38 O LIG 1 6.760 2.911 0.778 0.00 0.00 -0.138 OA ATOM 39 O LIG 1 9.105 2.143 1.263 0.00 0.00 -0.138 OA BRANCH 37 41 ATOM 40 C LIG 1 9.036 0.498 -1.183 0.00 0.00 +0.129 C ATOM 41 N LIG 1 7.992 1.484 -0.883 0.00 0.00 -0.180 NA ATOM 42 H LIG 1 8.079 2.337 -1.436 0.00 0.00 +0.149 HD ENDBRANCH 37 41 ENDBRANCH 35 37 ENDBRANCH 28 35 ENDBRANCH 27 31 ENDBRANCH 1 27 TORSDOF 10