REMARK Name = BDB004613 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.046 -0.229 2.591 0.00 0.00 -0.324 N ATOM 2 H LIG 1 -1.223 0.717 2.264 0.00 0.00 +0.148 HD ENDROOT BRANCH 1 11 ATOM 3 C LIG 1 -4.566 -0.102 0.173 0.00 0.00 +0.122 A ATOM 4 C LIG 1 -3.429 -0.145 0.971 0.00 0.00 +0.059 A ATOM 5 C LIG 1 -2.383 -1.074 0.740 0.00 0.00 +0.044 A ATOM 6 C LIG 1 -2.492 -2.005 -0.309 0.00 0.00 +0.088 A ATOM 7 N LIG 1 -1.515 -2.916 -0.518 0.00 0.00 -0.235 NA ATOM 8 C LIG 1 -0.463 -2.906 0.306 0.00 0.00 +0.223 A ATOM 9 N LIG 1 -0.260 -2.057 1.311 0.00 0.00 -0.220 NA ATOM 10 C LIG 1 -3.650 -1.946 -1.113 0.00 0.00 +0.066 A ATOM 11 C LIG 1 -1.208 -1.131 1.522 0.00 0.00 +0.130 A ATOM 12 C LIG 1 -4.671 -1.002 -0.873 0.00 0.00 +0.060 A BRANCH 10 13 ATOM 13 C LIG 1 -3.892 -2.868 -2.268 0.00 0.00 +0.244 C ATOM 14 O LIG 1 -4.913 -2.795 -2.943 0.00 0.00 -0.270 OA ATOM 15 N LIG 1 -2.948 -3.804 -2.566 0.00 0.00 -0.325 N ATOM 16 H LIG 1 -3.119 -4.449 -3.323 0.00 0.00 +0.145 HD ATOM 17 H LIG 1 -2.113 -3.903 -1.995 0.00 0.00 +0.145 HD ENDBRANCH 10 13 BRANCH 3 18 ATOM 18 O LIG 1 -5.479 0.851 0.519 0.00 0.00 -0.492 OA BRANCH 18 20 ATOM 19 C LIG 1 -7.536 2.035 0.310 0.00 0.00 +0.048 C ATOM 20 C LIG 1 -6.674 0.923 -0.259 0.00 0.00 +0.225 C ENDBRANCH 18 20 ENDBRANCH 3 18 ENDBRANCH 1 11 BRANCH 1 21 ATOM 21 C LIG 1 0.199 -0.284 3.350 0.00 0.00 +0.138 C BRANCH 21 22 ATOM 22 C LIG 1 1.184 0.735 2.824 0.00 0.00 -0.029 A ATOM 23 C LIG 1 2.082 0.398 1.799 0.00 0.00 +0.028 A ATOM 24 C LIG 1 2.982 1.340 1.281 0.00 0.00 +0.034 A ATOM 25 C LIG 1 2.972 2.635 1.798 0.00 0.00 +0.023 A ATOM 26 C LIG 1 2.079 2.986 2.814 0.00 0.00 +0.002 A ATOM 27 C LIG 1 1.187 2.044 3.323 0.00 0.00 +0.005 A BRANCH 24 28 ATOM 28 N LIG 1 3.838 0.910 0.245 0.00 0.00 -0.281 N ATOM 29 H LIG 1 3.731 -0.057 -0.032 0.00 0.00 +0.155 HD ATOM 30 C LIG 1 4.849 1.632 -0.361 0.00 0.00 +0.248 C ATOM 31 O LIG 1 5.239 2.753 -0.060 0.00 0.00 -0.270 OA BRANCH 30 32 ATOM 32 C LIG 1 5.544 0.922 -1.473 0.00 0.00 +0.037 A ATOM 33 C LIG 1 4.848 0.090 -2.364 0.00 0.00 +0.016 A ATOM 34 C LIG 1 5.538 -0.552 -3.396 0.00 0.00 +0.039 A ATOM 35 C LIG 1 6.908 -0.355 -3.536 0.00 0.00 +0.123 A ATOM 36 F LIG 1 7.564 -0.973 -4.526 0.00 0.00 -0.205 F ATOM 37 C LIG 1 7.606 0.480 -2.670 0.00 0.00 +0.039 A ATOM 38 C LIG 1 6.921 1.126 -1.638 0.00 0.00 +0.016 A ENDBRANCH 30 32 ENDBRANCH 24 28 ENDBRANCH 21 22 ENDBRANCH 1 21 TORSDOF 8