REMARK Name = BDB025841 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.035 -1.114 -0.680 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.581 0.158 -0.245 0.00 0.00 +0.056 A ATOM 3 C LIG 1 0.787 0.453 -0.202 0.00 0.00 +0.036 A ATOM 4 C LIG 1 1.749 -0.498 -0.588 0.00 0.00 +0.019 A ATOM 5 C LIG 1 1.279 -1.746 -1.021 0.00 0.00 +0.133 A ATOM 6 F LIG 1 2.144 -2.704 -1.391 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -0.082 -2.054 -1.070 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -3.518 -4.037 1.904 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -3.033 -3.500 0.553 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -3.843 -3.999 -0.595 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -5.264 -3.664 -0.490 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -3.214 -3.495 -1.848 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -3.930 -3.974 -3.118 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -3.018 -1.952 -1.897 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -2.421 -1.371 -0.672 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -2.904 -1.953 0.605 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 3.189 -0.180 -0.536 0.00 0.00 -0.015 A ATOM 18 C LIG 1 3.759 0.430 0.595 0.00 0.00 +0.012 A ATOM 19 C LIG 1 5.124 0.743 0.650 0.00 0.00 +0.046 A ATOM 20 C LIG 1 5.954 0.451 -0.430 0.00 0.00 +0.121 A ATOM 21 C LIG 1 5.405 -0.155 -1.560 0.00 0.00 +0.046 A ATOM 22 C LIG 1 4.042 -0.467 -1.614 0.00 0.00 +0.012 A BRANCH 20 23 ATOM 23 O LIG 1 7.295 0.702 -0.510 0.00 0.00 -0.492 OA BRANCH 23 24 ATOM 24 C LIG 1 7.910 1.313 0.623 0.00 0.00 +0.232 C BRANCH 24 25 ATOM 25 C LIG 1 9.362 1.510 0.309 0.00 0.00 +0.027 C ATOM 26 C LIG 1 10.385 1.579 1.415 0.00 0.00 +0.007 C ATOM 27 C LIG 1 10.347 0.385 0.499 0.00 0.00 +0.007 C ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 4 17 BRANCH 2 28 ATOM 28 N LIG 1 -1.593 1.082 0.098 0.00 0.00 -0.280 N ATOM 29 H LIG 1 -2.523 0.695 -0.050 0.00 0.00 +0.155 HD ATOM 30 C LIG 1 -1.453 2.372 0.541 0.00 0.00 +0.250 C ATOM 31 O LIG 1 -0.419 2.990 0.751 0.00 0.00 -0.270 OA BRANCH 30 32 ATOM 32 C LIG 1 -2.766 3.046 0.737 0.00 0.00 +0.065 A ATOM 33 C LIG 1 -3.644 2.786 1.865 0.00 0.00 +0.073 A ATOM 34 C LIG 1 -4.808 3.456 1.950 0.00 0.00 +0.083 A ATOM 35 C LIG 1 -5.211 4.448 0.917 0.00 0.00 +0.252 A ATOM 36 O LIG 1 -6.293 5.013 1.029 0.00 0.00 -0.268 OA ATOM 37 N LIG 1 -4.298 4.652 -0.114 0.00 0.00 -0.318 N ATOM 38 C LIG 1 -4.603 5.625 -1.153 0.00 0.00 +0.152 C ATOM 39 C LIG 1 -3.101 3.958 -0.189 0.00 0.00 +0.102 A BRANCH 33 40 ATOM 40 C LIG 1 -3.212 1.803 2.906 0.00 0.00 +0.418 C ATOM 41 F LIG 1 -4.053 1.781 3.974 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -1.977 2.063 3.394 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -3.196 0.538 2.414 0.00 0.00 -0.166 F ENDBRANCH 33 40 ENDBRANCH 30 32 ENDBRANCH 2 28 TORSDOF 8