REMARK Name = BDB048512 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.402 0.577 -0.215 0.00 0.00 +0.055 A ATOM 2 C LIG 1 -1.695 1.898 -0.624 0.00 0.00 +0.051 A ATOM 3 C LIG 1 -0.641 2.801 -0.793 0.00 0.00 +0.025 A ATOM 4 C LIG 1 0.679 2.401 -0.563 0.00 0.00 +0.010 A ATOM 5 C LIG 1 0.982 1.091 -0.157 0.00 0.00 -0.016 A ATOM 6 C LIG 1 -0.080 0.186 0.013 0.00 0.00 +0.033 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -3.049 2.250 -0.862 0.00 0.00 -0.326 N ATOM 8 C LIG 1 -3.317 2.441 -2.310 0.00 0.00 +0.120 C ATOM 9 C LIG 1 -4.723 3.047 -2.502 0.00 0.00 +0.103 C ATOM 10 N LIG 1 -4.857 4.407 -1.927 0.00 0.00 -0.302 NA ATOM 11 C LIG 1 -6.244 4.668 -1.551 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -3.928 4.614 -0.795 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -3.553 3.345 0.003 0.00 0.00 +0.120 C ENDBRANCH 2 7 BRANCH 5 14 ATOM 14 C LIG 1 2.376 0.677 0.080 0.00 0.00 -0.018 A ATOM 15 C LIG 1 2.907 -0.470 -0.528 0.00 0.00 +0.010 A ATOM 16 C LIG 1 4.234 -0.865 -0.310 0.00 0.00 +0.024 A ATOM 17 C LIG 1 5.065 -0.123 0.526 0.00 0.00 +0.033 A ATOM 18 C LIG 1 4.546 1.021 1.143 0.00 0.00 +0.024 A ATOM 19 C LIG 1 3.221 1.416 0.921 0.00 0.00 +0.010 A BRANCH 17 20 ATOM 20 N LIG 1 6.409 -0.449 0.801 0.00 0.00 -0.285 N ATOM 21 H LIG 1 6.890 0.169 1.442 0.00 0.00 +0.155 HD ATOM 22 C LIG 1 7.140 -1.516 0.303 0.00 0.00 +0.217 C ATOM 23 O LIG 1 6.746 -2.365 -0.488 0.00 0.00 -0.275 OA BRANCH 22 24 ATOM 24 C LIG 1 8.562 -1.511 0.847 0.00 0.00 +0.097 C BRANCH 24 25 ATOM 25 C LIG 1 9.359 -2.737 0.403 0.00 0.00 +0.024 C BRANCH 25 26 ATOM 26 C LIG 1 10.836 -2.679 0.792 0.00 0.00 +0.078 C BRANCH 26 27 ATOM 27 N LIG 1 11.031 -2.628 2.236 0.00 0.00 -0.330 NA ATOM 28 H LIG 1 12.026 -2.714 2.442 0.00 0.00 +0.118 HD ATOM 29 H LIG 1 10.749 -1.719 2.597 0.00 0.00 +0.118 HD ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 22 24 ENDBRANCH 17 20 ENDBRANCH 5 14 BRANCH 1 31 ATOM 30 C LIG 1 -2.549 -1.593 0.313 0.00 0.00 +0.250 C ATOM 31 N LIG 1 -2.520 -0.269 -0.051 0.00 0.00 -0.280 N ATOM 32 H LIG 1 -3.391 0.216 -0.257 0.00 0.00 +0.155 HD ATOM 33 O LIG 1 -1.589 -2.310 0.569 0.00 0.00 -0.270 OA BRANCH 30 38 ATOM 34 C LIG 1 -7.373 -2.467 -1.130 0.00 0.00 +0.048 C ATOM 35 C LIG 1 -6.214 -2.600 -0.182 0.00 0.00 +0.006 A ATOM 36 C LIG 1 -4.950 -2.041 -0.454 0.00 0.00 +0.059 A ATOM 37 CL LIG 1 -4.706 -1.220 -1.963 0.00 0.00 -0.082 Cl ATOM 38 C LIG 1 -3.907 -2.176 0.479 0.00 0.00 +0.057 A ATOM 39 C LIG 1 -4.112 -2.909 1.662 0.00 0.00 +0.040 A ATOM 40 C LIG 1 -5.337 -3.518 1.922 0.00 0.00 +0.061 A ATOM 41 C LIG 1 -6.385 -3.311 1.014 0.00 0.00 +0.148 A ATOM 42 F LIG 1 -7.586 -3.843 1.297 0.00 0.00 -0.203 F BRANCH 40 43 ATOM 43 N LIG 1 -5.569 -4.129 3.164 0.00 0.00 -0.356 N ATOM 44 H LIG 1 -4.748 -4.562 3.578 0.00 0.00 +0.142 HD ATOM 45 H LIG 1 -6.377 -4.748 3.155 0.00 0.00 +0.142 HD ENDBRANCH 40 43 ENDBRANCH 30 38 ENDBRANCH 1 31 TORSDOF 10