REMARK Name = BDB047738 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.354 -1.819 2.032 0.00 0.00 +0.162 A ATOM 2 C LIG 1 -1.891 -2.632 1.021 0.00 0.00 +0.164 A ATOM 3 C LIG 1 -1.193 -2.782 -0.181 0.00 0.00 +0.078 A ATOM 4 C LIG 1 0.019 -2.145 -0.415 0.00 0.00 +0.080 A ATOM 5 C LIG 1 0.569 -1.343 0.592 0.00 0.00 +0.044 A ATOM 6 C LIG 1 1.805 -0.739 0.281 0.00 0.00 +0.135 A ATOM 7 N LIG 1 2.407 -0.924 -0.908 0.00 0.00 -0.220 NA ATOM 8 C LIG 1 1.774 -1.695 -1.793 0.00 0.00 +0.223 A ATOM 9 N LIG 1 0.612 -2.326 -1.598 0.00 0.00 -0.235 NA ATOM 10 C LIG 1 -0.132 -1.181 1.815 0.00 0.00 +0.062 A ENDROOT BRANCH 1 12 ATOM 11 C LIG 1 -1.655 -0.796 4.173 0.00 0.00 +0.277 C ATOM 12 O LIG 1 -2.095 -1.712 3.181 0.00 0.00 -0.491 OA ENDBRANCH 1 12 BRANCH 6 13 ATOM 13 N LIG 1 2.456 0.038 1.271 0.00 0.00 -0.278 N ATOM 14 H LIG 1 2.644 -0.532 2.085 0.00 0.00 +0.155 HD BRANCH 13 15 ATOM 15 C LIG 1 3.400 0.963 0.976 0.00 0.00 +0.164 A ATOM 16 S LIG 1 4.740 1.178 2.050 0.00 0.00 -0.057 S ATOM 17 C LIG 1 5.353 2.425 1.049 0.00 0.00 +0.020 A ATOM 18 C LIG 1 4.495 2.619 -0.013 0.00 0.00 +0.124 A ATOM 19 N LIG 1 3.389 1.796 -0.040 0.00 0.00 -0.233 NA BRANCH 17 20 ATOM 20 C LIG 1 6.622 3.136 1.378 0.00 0.00 +0.140 C BRANCH 20 21 ATOM 21 C LIG 1 7.638 2.930 0.264 0.00 0.00 +0.222 C ATOM 22 N LIG 1 8.167 1.649 0.245 0.00 0.00 -0.285 N ATOM 23 H LIG 1 7.773 0.987 0.903 0.00 0.00 +0.155 HD ATOM 24 O LIG 1 7.922 3.849 -0.499 0.00 0.00 -0.275 OA BRANCH 22 25 ATOM 25 C LIG 1 9.140 1.133 -0.637 0.00 0.00 +0.036 A ATOM 26 C LIG 1 9.477 -0.217 -0.495 0.00 0.00 +0.061 A ATOM 27 C LIG 1 10.432 -0.789 -1.330 0.00 0.00 +0.125 A ATOM 28 F LIG 1 10.744 -2.084 -1.181 0.00 0.00 -0.205 F ATOM 29 C LIG 1 11.067 -0.043 -2.313 0.00 0.00 +0.038 A ATOM 30 C LIG 1 10.739 1.301 -2.462 0.00 0.00 +0.005 A ATOM 31 C LIG 1 9.780 1.887 -1.626 0.00 0.00 +0.023 A ENDBRANCH 22 25 ENDBRANCH 20 21 ENDBRANCH 17 20 ENDBRANCH 13 15 ENDBRANCH 6 13 BRANCH 2 32 ATOM 32 O LIG 1 -3.088 -3.233 1.310 0.00 0.00 -0.488 OA BRANCH 32 33 ATOM 33 C LIG 1 -3.854 -3.827 0.264 0.00 0.00 +0.230 C BRANCH 33 34 ATOM 34 C LIG 1 -4.573 -2.787 -0.599 0.00 0.00 +0.056 C BRANCH 34 35 ATOM 35 C LIG 1 -5.444 -1.850 0.249 0.00 0.00 +0.087 C BRANCH 35 36 ATOM 36 N LIG 1 -6.284 -0.953 -0.571 0.00 0.00 -0.302 NA ATOM 37 C LIG 1 -7.296 -0.310 0.286 0.00 0.00 +0.085 C ATOM 38 C LIG 1 -8.236 0.583 -0.524 0.00 0.00 +0.021 C ATOM 39 C LIG 1 -7.456 1.645 -1.308 0.00 0.00 +0.017 C ATOM 40 C LIG 1 -6.358 0.971 -2.134 0.00 0.00 +0.021 C ATOM 41 C LIG 1 -5.481 0.063 -1.268 0.00 0.00 +0.085 C BRANCH 39 42 ATOM 42 C LIG 1 -8.379 2.473 -2.204 0.00 0.00 +0.159 C BRANCH 42 43 ATOM 43 O LIG 1 -9.325 3.191 -1.421 0.00 0.00 -0.395 OA ATOM 44 H LIG 1 -8.827 3.800 -0.850 0.00 0.00 +0.209 HD ENDBRANCH 42 43 ENDBRANCH 39 42 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 2 32 TORSDOF 13