REMARK Name = BDB034614 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.448 -1.645 0.735 0.00 0.00 -0.280 N ATOM 2 H LIG 1 0.127 -2.317 1.240 0.00 0.00 +0.155 HD ATOM 3 C LIG 1 -0.027 -0.337 0.869 0.00 0.00 +0.267 C ATOM 4 O LIG 1 -0.529 0.664 0.372 0.00 0.00 -0.268 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 -3.437 -1.876 -1.553 0.00 0.00 -0.036 A ATOM 6 C LIG 1 -2.385 -1.343 -0.774 0.00 0.00 +0.027 A ATOM 7 C LIG 1 -1.518 -2.147 -0.026 0.00 0.00 +0.034 A ATOM 8 C LIG 1 -1.709 -3.529 -0.027 0.00 0.00 +0.023 A ATOM 9 C LIG 1 -2.748 -4.093 -0.763 0.00 0.00 +0.002 A ATOM 10 C LIG 1 -3.595 -3.277 -1.514 0.00 0.00 +0.004 A BRANCH 5 11 ATOM 11 C LIG 1 -4.448 -0.922 -2.434 0.00 0.00 +0.045 C ATOM 12 C LIG 1 -3.818 0.380 -3.061 0.00 0.00 +0.090 C ATOM 13 C LIG 1 -3.465 -0.452 -4.313 0.00 0.00 +0.251 C ATOM 14 F LIG 1 -2.232 -1.009 -4.312 0.00 0.00 -0.206 F ATOM 15 F LIG 1 -3.593 0.188 -5.496 0.00 0.00 -0.206 F ATOM 16 C LIG 1 -4.622 -1.402 -3.932 0.00 0.00 +0.090 C BRANCH 11 17 ATOM 17 C LIG 1 -5.731 -0.705 -1.596 0.00 0.00 +0.244 C ATOM 18 F LIG 1 -5.336 -0.229 -0.372 0.00 0.00 -0.236 F BRANCH 17 21 ATOM 19 C LIG 1 -6.907 1.913 -0.324 0.00 0.00 +0.151 C ATOM 20 N LIG 1 -7.244 1.353 -1.608 0.00 0.00 -0.318 N ATOM 21 C LIG 1 -6.765 0.199 -2.184 0.00 0.00 +0.168 A ATOM 22 N LIG 1 -7.402 0.015 -3.327 0.00 0.00 -0.132 NA ATOM 23 N LIG 1 -8.254 1.073 -3.523 0.00 0.00 -0.138 NA ATOM 24 C LIG 1 -8.152 1.866 -2.484 0.00 0.00 +0.224 A ENDBRANCH 17 21 ENDBRANCH 11 17 ENDBRANCH 5 11 ENDBRANCH 1 7 BRANCH 3 25 ATOM 25 C LIG 1 1.196 -0.211 1.730 0.00 0.00 +0.126 A ATOM 26 N LIG 1 1.674 -1.375 2.256 0.00 0.00 -0.247 NA ATOM 27 C LIG 1 2.783 -1.309 3.031 0.00 0.00 +0.046 A ATOM 28 C LIG 1 3.415 -0.087 3.280 0.00 0.00 +0.028 A ATOM 29 C LIG 1 2.923 1.104 2.727 0.00 0.00 -0.029 A ATOM 30 C LIG 1 1.775 1.032 1.938 0.00 0.00 +0.038 A BRANCH 27 31 ATOM 31 C LIG 1 3.322 -2.581 3.642 0.00 0.00 +0.038 C ATOM 32 C LIG 1 3.219 -3.891 2.895 0.00 0.00 +0.010 C ATOM 33 C LIG 1 4.555 -3.234 3.057 0.00 0.00 +0.010 C ENDBRANCH 27 31 BRANCH 29 34 ATOM 34 C LIG 1 3.595 2.429 3.013 0.00 0.00 +0.119 C BRANCH 34 35 ATOM 35 N LIG 1 4.648 2.916 2.123 0.00 0.00 -0.297 NA ATOM 36 C LIG 1 5.685 1.944 1.740 0.00 0.00 +0.095 C ATOM 37 C LIG 1 5.685 2.594 0.321 0.00 0.00 +0.016 C ATOM 38 C LIG 1 6.704 3.722 0.127 0.00 0.00 +0.016 C ATOM 39 C LIG 1 4.258 3.089 0.715 0.00 0.00 +0.095 C BRANCH 37 40 ATOM 40 C LIG 1 5.682 1.608 -0.843 0.00 0.00 +0.165 C BRANCH 40 41 ATOM 41 O LIG 1 6.960 0.995 -0.977 0.00 0.00 -0.394 OA ATOM 42 H LIG 1 7.086 0.392 -0.224 0.00 0.00 +0.209 HD ENDBRANCH 40 41 ENDBRANCH 37 40 ENDBRANCH 34 35 ENDBRANCH 29 34 ENDBRANCH 3 25 TORSDOF 10