REMARK Name = BDB064315 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.374 0.934 -1.021 0.00 0.00 +0.149 C ATOM 2 C LIG 1 -0.364 -0.381 -0.637 0.00 0.00 +0.058 C ATOM 3 C LIG 1 -1.901 -0.014 -0.680 0.00 0.00 +0.035 C ATOM 4 C LIG 1 -1.789 1.495 -0.230 0.00 0.00 +0.067 C ATOM 5 N LIG 1 -0.632 2.023 -0.970 0.00 0.00 -0.301 NA ATOM 6 H LIG 1 -0.894 2.307 -1.911 0.00 0.00 +0.123 HD ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -2.767 -0.777 0.360 0.00 0.00 -0.001 A ATOM 8 C LIG 1 -2.375 -0.905 1.708 0.00 0.00 +0.127 A ATOM 9 F LIG 1 -1.232 -0.359 2.146 0.00 0.00 -0.205 F ATOM 10 C LIG 1 -3.150 -1.572 2.660 0.00 0.00 +0.040 A ATOM 11 C LIG 1 -4.370 -2.128 2.298 0.00 0.00 +0.023 A ATOM 12 C LIG 1 -4.806 -1.998 0.986 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -6.329 -2.656 0.528 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -4.024 -1.327 0.035 0.00 0.00 +0.027 A ENDBRANCH 3 7 BRANCH 2 15 ATOM 15 C LIG 1 0.097 -1.649 -1.343 0.00 0.00 -0.040 A ATOM 16 C LIG 1 0.035 -2.867 -0.641 0.00 0.00 +0.024 A ATOM 17 C LIG 1 0.468 -4.056 -1.231 0.00 0.00 +0.041 A ATOM 18 CL LIG 1 0.398 -5.526 -0.342 0.00 0.00 -0.084 Cl ATOM 19 C LIG 1 0.963 -4.057 -2.530 0.00 0.00 +0.020 A ATOM 20 C LIG 1 1.026 -2.862 -3.243 0.00 0.00 +0.002 A ATOM 21 C LIG 1 0.599 -1.668 -2.655 0.00 0.00 +0.004 A ENDBRANCH 2 15 BRANCH 1 24 ATOM 22 N LIG 1 2.529 0.241 -0.102 0.00 0.00 -0.281 N ATOM 23 H LIG 1 2.384 -0.553 -0.718 0.00 0.00 +0.155 HD ATOM 24 C LIG 1 1.556 1.228 -0.049 0.00 0.00 +0.235 C ATOM 25 O LIG 1 1.609 2.232 0.655 0.00 0.00 -0.274 OA BRANCH 22 27 ATOM 26 C LIG 1 4.495 -1.026 0.444 0.00 0.00 +0.142 A ATOM 27 C LIG 1 3.721 0.139 0.648 0.00 0.00 +0.076 A ATOM 28 C LIG 1 4.151 1.103 1.560 0.00 0.00 +0.028 A ATOM 29 C LIG 1 5.344 0.919 2.264 0.00 0.00 +0.017 A ATOM 30 C LIG 1 6.115 -0.230 2.061 0.00 0.00 +0.062 A ATOM 31 C LIG 1 5.690 -1.204 1.147 0.00 0.00 +0.062 A BRANCH 26 33 ATOM 32 C LIG 1 4.615 -3.187 -0.564 0.00 0.00 +0.277 C ATOM 33 O LIG 1 3.983 -1.915 -0.474 0.00 0.00 -0.493 OA ENDBRANCH 26 33 BRANCH 30 34 ATOM 34 C LIG 1 7.375 -0.374 2.831 0.00 0.00 +0.337 C ATOM 35 O LIG 1 7.817 0.426 3.635 0.00 0.00 -0.245 OA BRANCH 34 36 ATOM 36 O LIG 1 8.025 -1.519 2.559 0.00 0.00 -0.477 OA ATOM 37 H LIG 1 8.819 -1.474 3.133 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 30 34 ENDBRANCH 22 27 ENDBRANCH 1 24 BRANCH 3 38 ATOM 38 C LIG 1 -2.457 -0.076 -2.163 0.00 0.00 +0.091 C BRANCH 38 39 ATOM 39 N LIG 1 -2.731 -1.395 -2.740 0.00 0.00 -0.329 NA ATOM 40 H LIG 1 -2.945 -1.306 -3.733 0.00 0.00 +0.118 HD ATOM 41 H LIG 1 -1.929 -2.017 -2.671 0.00 0.00 +0.118 HD ENDBRANCH 38 39 ENDBRANCH 3 38 BRANCH 4 42 ATOM 42 C LIG 1 -3.055 2.355 -0.441 0.00 0.00 +0.025 C BRANCH 42 43 ATOM 43 C LIG 1 -3.155 3.685 0.364 0.00 0.00 -0.036 C ATOM 44 C LIG 1 -3.230 3.407 1.876 0.00 0.00 +0.010 C ATOM 45 C LIG 1 -1.981 4.634 0.083 0.00 0.00 +0.010 C ATOM 46 C LIG 1 -4.460 4.393 -0.058 0.00 0.00 +0.010 C ENDBRANCH 42 43 ENDBRANCH 4 42 TORSDOF 11