REMARK Name = BDB058997 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.470 0.879 -1.533 0.00 0.00 -0.293 N ATOM 2 C LIG 1 0.669 -0.255 -1.632 0.00 0.00 +0.247 C ATOM 3 O LIG 1 0.765 -1.076 -2.540 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -0.365 -0.453 -0.572 0.00 0.00 +0.041 A ATOM 5 C LIG 1 -1.045 -1.677 -0.527 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -2.051 -1.901 0.420 0.00 0.00 -0.029 A ATOM 7 C LIG 1 -2.367 -0.871 1.317 0.00 0.00 +0.014 A ATOM 8 C LIG 1 -1.700 0.369 1.289 0.00 0.00 -0.013 A ATOM 9 C LIG 1 -0.674 0.573 0.341 0.00 0.00 -0.026 A ATOM 10 C LIG 1 0.050 1.890 0.212 0.00 0.00 +0.055 C ATOM 11 C LIG 1 1.464 1.670 -0.311 0.00 0.00 +0.113 C ENDROOT BRANCH 8 12 ATOM 12 C LIG 1 -2.108 1.410 2.248 0.00 0.00 -0.015 A ATOM 13 C LIG 1 -3.160 2.315 1.970 0.00 0.00 -0.040 A ATOM 14 C LIG 1 -3.935 2.252 0.681 0.00 0.00 +0.044 C ATOM 15 C LIG 1 -3.506 3.283 2.928 0.00 0.00 +0.042 A ATOM 16 C LIG 1 -2.821 3.351 4.136 0.00 0.00 +0.124 A ATOM 17 F LIG 1 -3.162 4.282 5.036 0.00 0.00 -0.205 F ATOM 18 C LIG 1 -1.791 2.468 4.423 0.00 0.00 +0.039 A ATOM 19 C LIG 1 -1.438 1.500 3.484 0.00 0.00 +0.011 A ENDBRANCH 8 12 BRANCH 1 20 ATOM 20 C LIG 1 2.594 1.033 -2.451 0.00 0.00 +0.143 C BRANCH 20 25 ATOM 21 C LIG 1 5.374 -1.213 -1.111 0.00 0.00 +0.124 A ATOM 22 C LIG 1 6.314 -0.266 -0.704 0.00 0.00 +0.091 A ATOM 23 C LIG 1 6.065 1.102 -0.865 0.00 0.00 +0.124 A ATOM 24 C LIG 1 4.863 1.524 -1.435 0.00 0.00 +0.051 A ATOM 25 C LIG 1 3.906 0.584 -1.851 0.00 0.00 -0.023 A ATOM 26 C LIG 1 4.176 -0.781 -1.681 0.00 0.00 +0.051 A BRANCH 21 28 ATOM 27 C LIG 1 6.720 -3.061 -0.457 0.00 0.00 +0.277 C ATOM 28 O LIG 1 5.502 -2.571 -1.005 0.00 0.00 -0.495 OA ENDBRANCH 21 28 BRANCH 23 29 ATOM 29 O LIG 1 7.071 1.917 -0.421 0.00 0.00 -0.495 OA ATOM 30 C LIG 1 6.898 3.317 -0.601 0.00 0.00 +0.277 C ENDBRANCH 23 29 ENDBRANCH 20 25 ENDBRANCH 1 20 BRANCH 6 31 ATOM 31 C LIG 1 -2.808 -3.208 0.441 0.00 0.00 +0.141 C BRANCH 31 32 ATOM 32 N LIG 1 -4.118 -3.083 -0.167 0.00 0.00 -0.315 N ATOM 33 C LIG 1 -5.259 -2.640 0.452 0.00 0.00 +0.089 C ATOM 34 N LIG 1 -5.528 -2.566 1.704 0.00 0.00 -0.289 NA ATOM 35 H LIG 1 -4.748 -2.938 2.247 0.00 0.00 +0.188 HD ATOM 36 C LIG 1 -6.271 -2.189 -0.575 0.00 0.00 +0.072 C ATOM 37 C LIG 1 -5.721 -2.840 -1.841 0.00 0.00 +0.026 C ATOM 38 C LIG 1 -4.212 -2.899 -1.611 0.00 0.00 +0.107 C ENDBRANCH 31 32 ENDBRANCH 6 31 TORSDOF 7