REMARK Name = BDB034476 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.120 -3.159 1.962 0.00 0.00 +0.215 A ATOM 2 N LIG 1 0.622 -2.209 1.371 0.00 0.00 -0.211 NA ATOM 3 C LIG 1 0.031 -1.396 0.469 0.00 0.00 +0.100 A ATOM 4 C LIG 1 -1.335 -1.494 0.112 0.00 0.00 +0.051 A ATOM 5 C LIG 1 -1.827 -0.545 -0.841 0.00 0.00 +0.179 A ATOM 6 C LIG 1 -0.995 0.408 -1.462 0.00 0.00 +0.165 A ATOM 7 C LIG 1 0.342 0.462 -1.097 0.00 0.00 +0.074 A ATOM 8 C LIG 1 -2.083 -2.536 0.748 0.00 0.00 -0.033 A ATOM 9 C LIG 1 -3.538 -2.803 0.467 0.00 0.00 +0.045 C ATOM 10 C LIG 1 0.850 -0.428 -0.142 0.00 0.00 +0.057 A ATOM 11 C LIG 1 -1.453 -3.362 1.686 0.00 0.00 +0.071 A ENDROOT BRANCH 1 13 ATOM 12 C LIG 1 1.820 -3.709 3.148 0.00 0.00 +0.279 C ATOM 13 O LIG 1 0.451 -4.005 2.890 0.00 0.00 -0.480 OA ENDBRANCH 1 13 BRANCH 6 14 ATOM 14 O LIG 1 -1.574 1.212 -2.409 0.00 0.00 -0.491 OA ATOM 15 C LIG 1 -0.817 2.319 -2.881 0.00 0.00 +0.277 C ENDBRANCH 6 14 BRANCH 10 16 ATOM 16 N LIG 1 2.227 -0.348 0.232 0.00 0.00 -0.339 N ATOM 17 H LIG 1 2.341 -1.016 1.006 0.00 0.00 +0.146 HD BRANCH 16 18 ATOM 18 C LIG 1 3.194 -0.618 -0.843 0.00 0.00 +0.067 C ATOM 19 C LIG 1 3.284 -2.124 -1.109 0.00 0.00 +0.028 C BRANCH 18 20 ATOM 20 C LIG 1 4.571 -0.081 -0.409 0.00 0.00 +0.023 C BRANCH 20 21 ATOM 21 C LIG 1 4.602 1.450 -0.328 0.00 0.00 +0.017 C BRANCH 21 22 ATOM 22 C LIG 1 5.991 1.949 0.067 0.00 0.00 +0.078 C BRANCH 22 23 ATOM 23 N LIG 1 6.016 3.406 0.115 0.00 0.00 -0.330 NA ATOM 24 H LIG 1 5.789 3.787 -0.801 0.00 0.00 +0.118 HD ATOM 25 H LIG 1 6.960 3.722 0.335 0.00 0.00 +0.118 HD ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 18 20 ENDBRANCH 16 18 ENDBRANCH 10 16 BRANCH 5 26 ATOM 26 O LIG 1 -3.161 -0.595 -1.210 0.00 0.00 -0.452 OA BRANCH 26 27 ATOM 27 C LIG 1 -3.974 0.447 -0.811 0.00 0.00 +0.129 A ATOM 28 C LIG 1 -3.777 1.205 0.348 0.00 0.00 +0.058 A ATOM 29 C LIG 1 -4.680 2.227 0.690 0.00 0.00 +0.058 A ATOM 30 C LIG 1 -5.778 2.476 -0.149 0.00 0.00 +0.012 A ATOM 31 C LIG 1 -5.982 1.708 -1.296 0.00 0.00 +0.004 A ATOM 32 C LIG 1 -5.084 0.692 -1.621 0.00 0.00 +0.046 A BRANCH 29 33 ATOM 33 C LIG 1 -4.446 3.064 1.922 0.00 0.00 +0.418 C ATOM 34 F LIG 1 -5.585 3.634 2.408 0.00 0.00 -0.166 F ATOM 35 F LIG 1 -3.583 4.091 1.695 0.00 0.00 -0.166 F ATOM 36 F LIG 1 -3.920 2.352 2.958 0.00 0.00 -0.166 F ENDBRANCH 29 33 ENDBRANCH 26 27 ENDBRANCH 5 26 TORSDOF 11