REMARK Name = BDB030440 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.147 0.163 -1.269 0.00 0.00 +0.022 A ATOM 2 C LIG 1 -0.308 -1.065 -1.126 0.00 0.00 +0.256 A ATOM 3 O LIG 1 -0.566 -2.051 -1.814 0.00 0.00 -0.267 OA ATOM 4 N LIG 1 0.743 -1.011 -0.205 0.00 0.00 -0.299 N ATOM 5 C LIG 1 1.540 -2.221 -0.039 0.00 0.00 +0.154 C ATOM 6 C LIG 1 1.094 0.154 0.498 0.00 0.00 +0.118 A ATOM 7 C LIG 1 0.332 1.258 0.316 0.00 0.00 +0.075 A ATOM 8 C LIG 1 -0.801 1.258 -0.578 0.00 0.00 +0.025 A ENDROOT BRANCH 7 9 ATOM 9 C LIG 1 0.639 2.501 1.075 0.00 0.00 +0.245 C ATOM 10 O LIG 1 0.411 2.636 2.269 0.00 0.00 -0.270 OA ATOM 11 N LIG 1 1.164 3.505 0.315 0.00 0.00 -0.325 N ATOM 12 H LIG 1 1.491 3.355 -0.627 0.00 0.00 +0.145 HD ATOM 13 H LIG 1 1.475 4.330 0.811 0.00 0.00 +0.145 HD ENDBRANCH 7 9 BRANCH 6 14 ATOM 14 N LIG 1 2.182 0.179 1.367 0.00 0.00 -0.298 N ATOM 15 H LIG 1 2.097 -0.527 2.099 0.00 0.00 +0.154 HD BRANCH 14 16 ATOM 16 C LIG 1 3.534 0.258 0.942 0.00 0.00 +0.068 A ATOM 17 C LIG 1 4.552 -0.130 1.821 0.00 0.00 +0.145 A ATOM 18 F LIG 1 4.225 -0.657 3.012 0.00 0.00 -0.204 F ATOM 19 C LIG 1 5.901 -0.012 1.487 0.00 0.00 +0.044 A ATOM 20 C LIG 1 6.303 0.523 0.254 0.00 0.00 -0.041 A ATOM 21 C LIG 1 5.276 0.934 -0.616 0.00 0.00 +0.006 A ATOM 22 C LIG 1 3.918 0.816 -0.278 0.00 0.00 +0.026 A BRANCH 20 23 ATOM 23 C LIG 1 7.780 0.636 -0.074 0.00 0.00 +0.019 C ATOM 24 C LIG 1 8.322 1.820 -0.838 0.00 0.00 +0.009 C ATOM 25 C LIG 1 8.289 0.465 -1.484 0.00 0.00 +0.009 C ENDBRANCH 20 23 ENDBRANCH 14 16 ENDBRANCH 6 14 BRANCH 1 26 ATOM 26 C LIG 1 -2.312 0.112 -2.218 0.00 0.00 +0.078 C BRANCH 26 30 ATOM 27 C LIG 1 -5.548 -0.439 -0.316 0.00 0.00 +0.175 A ATOM 28 C LIG 1 -4.440 0.201 -0.865 0.00 0.00 +0.168 A ATOM 29 F LIG 1 -4.252 1.515 -0.667 0.00 0.00 -0.202 F ATOM 30 C LIG 1 -3.537 -0.537 -1.626 0.00 0.00 -0.003 A ATOM 31 C LIG 1 -3.790 -1.903 -1.794 0.00 0.00 +0.026 A ATOM 32 C LIG 1 -4.925 -2.455 -1.212 0.00 0.00 +0.113 A ATOM 33 N LIG 1 -5.819 -1.752 -0.480 0.00 0.00 -0.236 NA BRANCH 27 34 ATOM 34 N LIG 1 -6.493 0.294 0.455 0.00 0.00 -0.187 N ATOM 35 H LIG 1 -6.287 1.294 0.442 0.00 0.00 +0.176 HD BRANCH 34 36 ATOM 36 S LIG 1 -6.569 -0.173 2.061 0.00 0.00 +0.110 S ATOM 37 O LIG 1 -5.228 -0.428 2.526 0.00 0.00 -0.138 OA ATOM 38 O LIG 1 -7.433 0.775 2.723 0.00 0.00 -0.138 OA BRANCH 36 40 ATOM 39 C LIG 1 -8.772 -1.586 1.508 0.00 0.00 +0.129 C ATOM 40 N LIG 1 -7.370 -1.637 1.927 0.00 0.00 -0.180 NA ATOM 41 H LIG 1 -6.795 -2.255 1.345 0.00 0.00 +0.149 HD ENDBRANCH 36 40 ENDBRANCH 34 36 ENDBRANCH 27 34 ENDBRANCH 26 30 ENDBRANCH 1 26 TORSDOF 9