REMARK Name = BDB040215 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.105 0.441 0.594 0.00 0.00 -0.248 N ATOM 2 C LIG 1 0.595 -0.626 0.050 0.00 0.00 +0.253 C ATOM 3 O LIG 1 0.209 -1.621 -0.537 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 2.017 -0.370 0.317 0.00 0.00 +0.043 A ATOM 5 C LIG 1 3.112 -1.137 -0.035 0.00 0.00 +0.018 A ATOM 6 C LIG 1 4.381 -0.675 0.337 0.00 0.00 -0.032 A ATOM 7 C LIG 1 4.500 0.546 1.045 0.00 0.00 +0.017 A ATOM 8 C LIG 1 3.375 1.316 1.397 0.00 0.00 +0.061 A ATOM 9 C LIG 1 2.128 0.829 1.016 0.00 0.00 -0.006 A ATOM 10 C LIG 1 0.767 1.410 1.236 0.00 0.00 +0.151 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -3.272 1.983 1.275 0.00 0.00 +0.044 A ATOM 12 N LIG 1 -1.940 1.753 1.236 0.00 0.00 -0.237 NA ATOM 13 C LIG 1 -1.495 0.654 0.590 0.00 0.00 +0.129 A ATOM 14 C LIG 1 -2.376 -0.218 -0.044 0.00 0.00 +0.048 A ATOM 15 C LIG 1 -3.767 0.005 -0.037 0.00 0.00 -0.036 A ATOM 16 C LIG 1 -4.196 1.143 0.660 0.00 0.00 +0.027 A BRANCH 15 17 ATOM 17 C LIG 1 -4.800 -1.028 -0.770 0.00 0.00 +0.003 C ATOM 18 C LIG 1 -4.391 -1.446 -2.242 0.00 0.00 +0.012 C ATOM 19 C LIG 1 -5.223 -0.253 -2.746 0.00 0.00 +0.002 C ATOM 20 C LIG 1 -6.062 -0.377 -1.461 0.00 0.00 +0.012 C BRANCH 17 21 ATOM 21 C LIG 1 -5.092 -2.158 0.240 0.00 0.00 +0.088 C BRANCH 21 22 ATOM 22 C LIG 1 -5.859 -3.322 -0.282 0.00 0.00 +0.134 A ATOM 23 N LIG 1 -5.312 -4.520 -0.668 0.00 0.00 -0.320 N ATOM 24 C LIG 1 -3.924 -4.896 -0.661 0.00 0.00 +0.151 C ATOM 25 C LIG 1 -6.352 -5.302 -1.065 0.00 0.00 +0.224 A ATOM 26 N LIG 1 -7.475 -4.639 -0.926 0.00 0.00 -0.138 NA ATOM 27 N LIG 1 -7.167 -3.397 -0.425 0.00 0.00 -0.135 NA ENDBRANCH 21 22 ENDBRANCH 17 21 ENDBRANCH 15 17 BRANCH 11 28 ATOM 28 C LIG 1 -3.729 3.225 1.998 0.00 0.00 +0.055 C BRANCH 28 29 ATOM 29 C LIG 1 -3.788 4.426 1.051 0.00 0.00 +0.006 C BRANCH 29 31 ATOM 30 C LIG 1 -3.437 6.235 2.817 0.00 0.00 +0.004 C ATOM 31 C LIG 1 -4.334 5.692 1.715 0.00 0.00 -0.003 C ENDBRANCH 29 31 ENDBRANCH 28 29 ENDBRANCH 11 28 ENDBRANCH 1 13 BRANCH 8 32 ATOM 32 C LIG 1 3.507 2.616 2.144 0.00 0.00 +0.418 C ATOM 33 F LIG 1 3.038 3.673 1.426 0.00 0.00 -0.166 F ATOM 34 F LIG 1 4.787 2.928 2.484 0.00 0.00 -0.166 F ATOM 35 F LIG 1 2.800 2.614 3.308 0.00 0.00 -0.166 F ENDBRANCH 8 32 BRANCH 6 36 ATOM 36 C LIG 1 5.624 -1.459 -0.029 0.00 0.00 +0.116 C BRANCH 36 37 ATOM 37 N LIG 1 6.392 -0.738 -1.043 0.00 0.00 -0.307 NA ATOM 38 H LIG 1 5.819 -0.640 -1.881 0.00 0.00 +0.123 HD BRANCH 37 39 ATOM 39 C LIG 1 7.707 -1.347 -1.291 0.00 0.00 +0.017 C ATOM 40 C LIG 1 8.527 -0.313 -2.120 0.00 0.00 +0.022 C ATOM 41 C LIG 1 9.704 -0.573 -1.156 0.00 0.00 +0.004 C ATOM 42 C LIG 1 8.665 -1.027 -0.109 0.00 0.00 +0.022 C ATOM 43 C LIG 1 7.670 -2.755 -1.856 0.00 0.00 +0.027 C ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 6 36 TORSDOF 11