REMARK Name = BDB035449 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.086 0.747 -0.772 0.00 0.00 -0.032 A ATOM 2 C LIG 1 1.772 0.281 -0.509 0.00 0.00 +0.028 A ATOM 3 C LIG 1 0.678 1.131 -0.258 0.00 0.00 +0.037 A ATOM 4 C LIG 1 0.913 2.505 -0.275 0.00 0.00 +0.023 A ATOM 5 C LIG 1 2.183 3.009 -0.558 0.00 0.00 +0.002 A ATOM 6 C LIG 1 3.245 2.143 -0.810 0.00 0.00 +0.005 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -0.615 0.594 -0.009 0.00 0.00 -0.263 N ATOM 8 C LIG 1 -1.764 1.314 0.336 0.00 0.00 +0.251 C ATOM 9 O LIG 1 -1.933 2.500 0.550 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 -2.861 0.343 0.442 0.00 0.00 +0.043 A ATOM 11 C LIG 1 -4.189 0.569 0.751 0.00 0.00 +0.018 A ATOM 12 C LIG 1 -5.054 -0.535 0.793 0.00 0.00 -0.032 A ATOM 13 C LIG 1 -4.550 -1.827 0.508 0.00 0.00 +0.017 A ATOM 14 C LIG 1 -3.192 -2.040 0.198 0.00 0.00 +0.061 A ATOM 15 C LIG 1 -2.360 -0.924 0.169 0.00 0.00 -0.006 A ATOM 16 C LIG 1 -0.899 -0.829 -0.131 0.00 0.00 +0.150 C BRANCH 14 17 ATOM 17 C LIG 1 -2.660 -3.413 -0.113 0.00 0.00 +0.418 C ATOM 18 F LIG 1 -3.542 -4.415 0.155 0.00 0.00 -0.166 F ATOM 19 F LIG 1 -1.536 -3.706 0.598 0.00 0.00 -0.166 F ATOM 20 F LIG 1 -2.317 -3.551 -1.422 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 -6.520 -0.331 1.107 0.00 0.00 +0.116 C BRANCH 21 22 ATOM 22 N LIG 1 -7.208 0.231 -0.052 0.00 0.00 -0.307 NA ATOM 23 H LIG 1 -7.144 -0.427 -0.828 0.00 0.00 +0.123 HD BRANCH 22 24 ATOM 24 C LIG 1 -8.583 0.670 0.252 0.00 0.00 +0.017 C ATOM 25 C LIG 1 -8.550 2.058 0.952 0.00 0.00 +0.022 C ATOM 26 C LIG 1 -8.538 2.724 -0.440 0.00 0.00 +0.004 C ATOM 27 C LIG 1 -9.107 1.411 -1.015 0.00 0.00 +0.022 C ATOM 28 C LIG 1 -9.500 -0.407 0.792 0.00 0.00 +0.027 C ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 1 29 ATOM 29 C LIG 1 4.315 -0.300 -1.016 0.00 0.00 +0.057 C ATOM 30 C LIG 1 4.516 -1.328 0.175 0.00 0.00 +0.029 C ATOM 31 C LIG 1 5.630 -0.440 0.654 0.00 0.00 +0.002 C ATOM 32 C LIG 1 5.404 0.449 1.853 0.00 0.00 +0.117 C ATOM 33 N LIG 1 6.773 0.071 2.365 0.00 0.00 -0.180 NA ATOM 34 C LIG 1 6.836 -1.025 1.330 0.00 0.00 +0.117 C ATOM 35 C LIG 1 5.776 0.216 -0.697 0.00 0.00 +0.029 C BRANCH 29 38 ATOM 36 C LIG 1 5.904 -2.863 -2.469 0.00 0.00 +0.151 C ATOM 37 N LIG 1 4.870 -2.028 -3.015 0.00 0.00 -0.320 N ATOM 38 C LIG 1 4.187 -0.975 -2.457 0.00 0.00 +0.144 A ATOM 39 N LIG 1 3.314 -0.539 -3.347 0.00 0.00 -0.134 NA ATOM 40 N LIG 1 3.417 -1.303 -4.479 0.00 0.00 -0.138 NA ATOM 41 C LIG 1 4.356 -2.189 -4.269 0.00 0.00 +0.224 A ENDBRANCH 29 38 BRANCH 33 42 ATOM 42 S LIG 1 8.044 1.184 2.560 0.00 0.00 +0.029 S ATOM 43 O LIG 1 8.030 2.062 1.410 0.00 0.00 -0.158 OA ATOM 44 O LIG 1 9.227 0.433 2.922 0.00 0.00 -0.158 OA ATOM 45 C LIG 1 7.486 2.090 3.985 0.00 0.00 +0.215 C ENDBRANCH 33 42 ENDBRANCH 1 29 TORSDOF 8