REMARK Name = BDB019979 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.316 -0.205 1.597 0.00 0.00 +0.039 A ATOM 2 C LIG 1 0.514 0.628 0.481 0.00 0.00 +0.036 A ATOM 3 C LIG 1 1.767 0.759 -0.136 0.00 0.00 +0.031 A ATOM 4 C LIG 1 2.825 0.037 0.451 0.00 0.00 +0.028 A ATOM 5 C LIG 1 2.658 -0.805 1.568 0.00 0.00 -0.025 A ATOM 6 C LIG 1 1.390 -0.908 2.143 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 1.970 1.572 -1.235 0.00 0.00 -0.319 N ATOM 8 C LIG 1 0.875 2.181 -2.044 0.00 0.00 +0.178 C ATOM 9 C LIG 1 1.486 2.258 -3.455 0.00 0.00 +0.033 C ATOM 10 C LIG 1 2.969 2.448 -3.195 0.00 0.00 +0.021 C ATOM 11 C LIG 1 3.225 1.541 -1.998 0.00 0.00 +0.106 C BRANCH 8 12 ATOM 12 C LIG 1 0.417 3.577 -1.566 0.00 0.00 +0.408 C ATOM 13 F LIG 1 -0.515 4.079 -2.416 0.00 0.00 -0.169 F ATOM 14 F LIG 1 -0.165 3.530 -0.345 0.00 0.00 -0.169 F ATOM 15 F LIG 1 1.428 4.471 -1.509 0.00 0.00 -0.169 F ENDBRANCH 8 12 ENDBRANCH 3 7 BRANCH 1 18 ATOM 16 N LIG 1 -2.114 -0.112 1.445 0.00 0.00 -0.304 N ATOM 17 H LIG 1 -1.976 -0.194 0.449 0.00 0.00 +0.150 HD ATOM 18 C LIG 1 -1.018 -0.339 2.250 0.00 0.00 +0.245 C ATOM 19 O LIG 1 -1.091 -0.674 3.426 0.00 0.00 -0.270 OA BRANCH 16 20 ATOM 20 C LIG 1 -3.467 -0.328 1.932 0.00 0.00 +0.107 C BRANCH 20 27 ATOM 21 C LIG 1 -5.369 1.319 -2.494 0.00 0.00 +0.047 C ATOM 22 C LIG 1 -5.364 0.342 -1.359 0.00 0.00 -0.015 A ATOM 23 C LIG 1 -6.321 -0.671 -1.298 0.00 0.00 +0.126 A ATOM 24 F LIG 1 -7.229 -0.791 -2.277 0.00 0.00 -0.205 F ATOM 25 C LIG 1 -6.361 -1.564 -0.234 0.00 0.00 +0.039 A ATOM 26 C LIG 1 -5.433 -1.448 0.801 0.00 0.00 +0.008 A ATOM 27 C LIG 1 -4.457 -0.436 0.779 0.00 0.00 -0.027 A ATOM 28 C LIG 1 -4.442 0.459 -0.310 0.00 0.00 +0.011 A ENDBRANCH 20 27 BRANCH 20 29 ATOM 29 C LIG 1 -3.830 0.720 2.962 0.00 0.00 +0.014 C ATOM 30 C LIG 1 -3.793 2.204 2.668 0.00 0.00 +0.006 C ATOM 31 C LIG 1 -5.106 1.538 2.969 0.00 0.00 +0.006 C ENDBRANCH 20 29 ENDBRANCH 16 20 ENDBRANCH 1 18 BRANCH 5 32 ATOM 32 C LIG 1 3.830 -1.540 2.186 0.00 0.00 +0.160 C BRANCH 32 33 ATOM 33 N LIG 1 4.721 -2.112 1.196 0.00 0.00 -0.313 N ATOM 34 C LIG 1 4.414 -3.194 0.359 0.00 0.00 +0.204 A ATOM 35 N LIG 1 3.308 -3.830 0.212 0.00 0.00 -0.268 NA ATOM 36 H LIG 1 2.596 -3.408 0.808 0.00 0.00 +0.190 HD ATOM 37 N LIG 1 5.614 -3.463 -0.305 0.00 0.00 -0.320 N ATOM 38 C LIG 1 5.791 -4.596 -1.178 0.00 0.00 +0.152 C ATOM 39 C LIG 1 6.612 -2.621 0.158 0.00 0.00 +0.106 A ATOM 40 C LIG 1 6.071 -1.798 1.067 0.00 0.00 +0.107 A ENDBRANCH 32 33 ENDBRANCH 5 32 TORSDOF 8