REMARK Name = BDB055984 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.302 2.515 -0.988 0.00 0.00 +0.133 C ENDROOT BRANCH 1 2 ATOM 2 O LIG 1 0.332 2.285 -2.401 0.00 0.00 -0.390 OA ATOM 3 H LIG 1 0.364 1.329 -2.569 0.00 0.00 +0.210 HD ENDBRANCH 1 2 BRANCH 1 4 ATOM 4 C LIG 1 -0.857 1.717 -0.366 0.00 0.00 +0.045 C BRANCH 4 5 ATOM 5 C LIG 1 -2.245 2.370 -0.561 0.00 0.00 +0.077 C BRANCH 5 6 ATOM 6 C LIG 1 -3.252 1.641 0.327 0.00 0.00 +0.216 C ATOM 7 N LIG 1 -3.530 0.344 -0.041 0.00 0.00 -0.314 N ATOM 8 H LIG 1 -3.128 -0.025 -0.892 0.00 0.00 +0.149 HD ATOM 9 O LIG 1 -3.765 2.176 1.307 0.00 0.00 -0.276 OA BRANCH 7 10 ATOM 10 C LIG 1 -4.443 -0.506 0.705 0.00 0.00 +0.113 C BRANCH 10 11 ATOM 11 C LIG 1 -5.924 -0.457 0.232 0.00 0.00 +0.009 C ATOM 12 C LIG 1 -6.718 -1.452 1.139 0.00 0.00 +0.011 C ATOM 13 C LIG 1 -7.907 -2.080 0.417 0.00 0.00 +0.001 C ATOM 14 C LIG 1 -7.457 -2.908 -0.786 0.00 0.00 +0.000 C ATOM 15 C LIG 1 -6.184 -2.376 -1.446 0.00 0.00 +0.001 C ATOM 16 C LIG 1 -6.050 -0.868 -1.265 0.00 0.00 +0.011 C BRANCH 11 17 ATOM 17 C LIG 1 -6.516 0.966 0.387 0.00 0.00 +0.164 C BRANCH 17 18 ATOM 18 O LIG 1 -6.377 1.466 1.710 0.00 0.00 -0.394 OA ATOM 19 H LIG 1 -5.469 1.839 1.777 0.00 0.00 +0.209 HD ENDBRANCH 17 18 ENDBRANCH 11 17 ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 5 6 BRANCH 5 21 ATOM 20 C LIG 1 -2.588 3.783 -2.656 0.00 0.00 +0.004 C ATOM 21 C LIG 1 -2.749 2.409 -2.017 0.00 0.00 +0.009 C ENDBRANCH 5 21 ENDBRANCH 4 5 ENDBRANCH 1 4 BRANCH 1 22 ATOM 22 C LIG 1 1.708 2.219 -0.383 0.00 0.00 +0.094 C BRANCH 22 23 ATOM 23 N LIG 1 1.819 2.671 1.019 0.00 0.00 -0.324 NA ATOM 24 H LIG 1 1.224 2.097 1.615 0.00 0.00 +0.119 HD ATOM 25 H LIG 1 2.766 2.433 1.332 0.00 0.00 +0.119 HD ENDBRANCH 22 23 BRANCH 22 26 ATOM 26 C LIG 1 2.134 0.722 -0.510 0.00 0.00 +0.106 C BRANCH 26 27 ATOM 27 N LIG 1 3.410 0.402 0.179 0.00 0.00 -0.286 NA ATOM 28 C LIG 1 3.659 -1.046 0.392 0.00 0.00 +0.033 C ATOM 29 C LIG 1 3.790 -1.862 -0.912 0.00 0.00 +0.029 C ATOM 30 C LIG 1 2.539 -1.684 1.249 0.00 0.00 +0.029 C ATOM 31 C LIG 1 4.960 -1.159 1.233 0.00 0.00 +0.135 C ATOM 32 N LIG 1 6.123 -0.530 0.622 0.00 0.00 -0.267 N ATOM 33 C LIG 1 5.958 0.671 -0.071 0.00 0.00 +0.234 C ATOM 34 O LIG 1 6.895 1.404 -0.406 0.00 0.00 -0.274 OA ATOM 35 C LIG 1 4.543 1.057 -0.524 0.00 0.00 +0.181 C BRANCH 32 36 ATOM 36 C LIG 1 7.439 -1.075 0.857 0.00 0.00 +0.055 A ATOM 37 C LIG 1 7.860 -1.712 2.046 0.00 0.00 +0.062 A ATOM 38 CL LIG 1 6.933 -1.763 3.509 0.00 0.00 -0.082 Cl ATOM 39 C LIG 1 9.144 -2.274 2.142 0.00 0.00 +0.022 A ATOM 40 C LIG 1 10.033 -2.212 1.073 0.00 0.00 +0.002 A ATOM 41 C LIG 1 9.646 -1.578 -0.099 0.00 0.00 +0.002 A ATOM 42 C LIG 1 8.368 -1.019 -0.202 0.00 0.00 +0.025 A ENDBRANCH 32 36 ENDBRANCH 26 27 ENDBRANCH 22 26 ENDBRANCH 1 22 TORSDOF 14