REMARK Name = BDB010162 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.569 -1.447 0.264 0.00 0.00 +0.149 A ATOM 2 C LIG 1 -0.329 -0.834 0.121 0.00 0.00 +0.130 A ATOM 3 C LIG 1 0.825 -1.510 0.479 0.00 0.00 +0.185 A ATOM 4 N LIG 1 1.931 -0.730 0.314 0.00 0.00 -0.194 NA ATOM 5 C LIG 1 1.506 0.414 -0.163 0.00 0.00 +0.205 A ATOM 6 N LIG 1 0.851 -2.767 0.940 0.00 0.00 -0.200 NA ATOM 7 C LIG 1 -0.370 -3.312 1.009 0.00 0.00 +0.242 A ATOM 8 N LIG 1 0.133 0.375 -0.349 0.00 0.00 -0.303 N ATOM 9 N LIG 1 -1.548 -2.719 0.700 0.00 0.00 -0.205 NA ENDROOT BRANCH 5 10 ATOM 10 N LIG 1 2.251 1.531 -0.447 0.00 0.00 -0.256 N ATOM 11 H LIG 1 1.785 2.397 -0.680 0.00 0.00 +0.158 HD ATOM 12 C LIG 1 3.600 1.690 -0.321 0.00 0.00 +0.222 C ATOM 13 O LIG 1 4.032 2.832 -0.517 0.00 0.00 -0.275 OA BRANCH 12 14 ATOM 14 C LIG 1 4.540 0.517 -0.027 0.00 0.00 +0.075 C ATOM 15 C LIG 1 4.663 -0.373 -1.280 0.00 0.00 +0.013 C ATOM 16 C LIG 1 6.012 -1.076 -1.363 0.00 0.00 +0.001 C ATOM 17 C LIG 1 7.170 -0.083 -1.437 0.00 0.00 +0.000 C ATOM 18 C LIG 1 6.905 1.217 -0.680 0.00 0.00 +0.001 C ATOM 19 C LIG 1 5.916 1.020 0.464 0.00 0.00 +0.013 C ENDBRANCH 12 14 ENDBRANCH 5 10 BRANCH 1 20 ATOM 20 N LIG 1 -2.763 -0.800 -0.013 0.00 0.00 -0.324 N ATOM 21 H LIG 1 -2.744 0.178 0.250 0.00 0.00 +0.148 HD BRANCH 20 23 ATOM 22 C LIG 1 -4.295 -1.634 1.758 0.00 0.00 +0.028 C ATOM 23 C LIG 1 -4.068 -1.418 0.263 0.00 0.00 +0.072 C BRANCH 23 24 ATOM 24 C LIG 1 -4.326 -2.698 -0.531 0.00 0.00 +0.009 C ATOM 25 C LIG 1 -4.277 -2.576 -2.080 0.00 0.00 +0.005 C ATOM 26 C LIG 1 -5.436 -3.591 -2.127 0.00 0.00 +0.001 C ATOM 27 C LIG 1 -5.815 -3.112 -0.711 0.00 0.00 +0.005 C ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 1 20 BRANCH 7 28 ATOM 28 C LIG 1 -0.427 -4.735 1.499 0.00 0.00 +0.375 C ATOM 29 O LIG 1 0.517 -5.440 1.818 0.00 0.00 -0.242 OA BRANCH 28 30 ATOM 30 O LIG 1 -1.686 -5.229 1.573 0.00 0.00 -0.475 OA ATOM 31 H LIG 1 -1.557 -6.144 1.897 0.00 0.00 +0.296 HD ENDBRANCH 28 30 ENDBRANCH 7 28 BRANCH 8 32 ATOM 32 C LIG 1 -0.649 1.382 -1.051 0.00 0.00 +0.160 C BRANCH 32 33 ATOM 33 C LIG 1 -0.997 2.582 -0.198 0.00 0.00 -0.028 A ATOM 34 C LIG 1 -1.234 2.497 1.182 0.00 0.00 +0.006 A ATOM 35 C LIG 1 -1.583 3.634 1.918 0.00 0.00 +0.013 A ATOM 36 C LIG 1 -1.722 4.879 1.291 0.00 0.00 +0.055 A ATOM 37 C LIG 1 -1.492 4.966 -0.088 0.00 0.00 +0.013 A ATOM 38 C LIG 1 -1.143 3.830 -0.824 0.00 0.00 +0.006 A BRANCH 36 39 ATOM 39 C LIG 1 -2.079 6.108 2.092 0.00 0.00 +0.417 C ATOM 40 F LIG 1 -0.982 6.734 2.597 0.00 0.00 -0.166 F ATOM 41 F LIG 1 -2.880 5.832 3.159 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -2.745 7.046 1.362 0.00 0.00 -0.166 F ENDBRANCH 36 39 ENDBRANCH 32 33 ENDBRANCH 8 32 TORSDOF 10