REMARK Name = BDB043426 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.572 1.049 -0.171 0.00 0.00 +0.165 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 1.712 0.379 -0.788 0.00 0.00 -0.302 N ATOM 3 H LIG 1 1.596 0.084 -1.751 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 2.976 0.472 -0.254 0.00 0.00 +0.234 C ATOM 5 O LIG 1 3.193 1.033 0.820 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C LIG 1 4.090 -0.169 -1.105 0.00 0.00 +0.166 C BRANCH 6 7 ATOM 7 N LIG 1 5.377 0.172 -0.521 0.00 0.00 -0.269 N ATOM 8 H LIG 1 5.411 0.430 0.459 0.00 0.00 +0.153 HD ATOM 9 C LIG 1 6.540 0.155 -1.219 0.00 0.00 +0.401 C ATOM 10 O LIG 1 6.634 -0.133 -2.401 0.00 0.00 -0.226 OA BRANCH 9 11 ATOM 11 O LIG 1 7.555 0.487 -0.390 0.00 0.00 -0.445 OA BRANCH 11 12 ATOM 12 C LIG 1 8.921 0.536 -0.873 0.00 0.00 +0.107 C ATOM 13 C LIG 1 9.390 -0.838 -1.364 0.00 0.00 +0.055 C ATOM 14 C LIG 1 9.756 0.925 0.357 0.00 0.00 +0.055 C ATOM 15 C LIG 1 9.094 1.617 -1.944 0.00 0.00 +0.055 C ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 16 ATOM 16 C LIG 1 3.894 -1.686 -1.291 0.00 0.00 +0.067 C BRANCH 16 17 ATOM 17 C LIG 1 3.865 -2.487 -0.006 0.00 0.00 -0.045 A ATOM 18 C LIG 1 2.645 -2.839 0.590 0.00 0.00 +0.004 A ATOM 19 C LIG 1 2.623 -3.558 1.788 0.00 0.00 +0.000 A ATOM 20 C LIG 1 3.819 -3.932 2.400 0.00 0.00 +0.000 A ATOM 21 C LIG 1 5.037 -3.593 1.812 0.00 0.00 +0.000 A ATOM 22 C LIG 1 5.060 -2.877 0.614 0.00 0.00 +0.004 A ENDBRANCH 16 17 ENDBRANCH 6 16 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 25 ATOM 23 N LIG 1 -1.831 0.604 0.099 0.00 0.00 -0.308 N ATOM 24 H LIG 1 -1.726 0.968 1.043 0.00 0.00 +0.149 HD ATOM 25 C LIG 1 -0.724 0.407 -0.690 0.00 0.00 +0.234 C ATOM 26 O LIG 1 -0.778 -0.152 -1.787 0.00 0.00 -0.274 OA BRANCH 23 27 ATOM 27 C LIG 1 -3.129 -0.020 -0.174 0.00 0.00 +0.102 C BRANCH 27 28 ATOM 28 C LIG 1 -4.268 0.874 0.370 0.00 0.00 +0.145 C BRANCH 28 29 ATOM 29 O LIG 1 -3.895 1.374 1.668 0.00 0.00 -0.389 OA ATOM 30 H LIG 1 -4.659 1.890 1.989 0.00 0.00 +0.210 HD ENDBRANCH 28 29 BRANCH 28 31 ATOM 31 C LIG 1 -4.506 2.070 -0.571 0.00 0.00 +0.110 C BRANCH 31 32 ATOM 32 S LIG 1 -5.991 3.034 -0.101 0.00 0.00 -0.083 S BRANCH 32 38 ATOM 33 C LIG 1 -9.036 3.804 -0.797 0.00 0.00 +0.153 C ATOM 34 N LIG 1 -8.507 2.485 -1.042 0.00 0.00 -0.302 N ATOM 35 C LIG 1 -9.168 1.402 -1.579 0.00 0.00 +0.238 A ATOM 36 N LIG 1 -8.330 0.378 -1.627 0.00 0.00 -0.124 NA ATOM 37 N LIG 1 -7.119 0.788 -1.131 0.00 0.00 -0.122 NA ATOM 38 C LIG 1 -7.235 2.049 -0.786 0.00 0.00 +0.192 A BRANCH 35 39 ATOM 39 C LIG 1 -10.588 1.427 -2.010 0.00 0.00 +0.452 C ATOM 40 F LIG 1 -11.032 0.231 -2.466 0.00 0.00 -0.163 F ATOM 41 F LIG 1 -11.411 1.793 -0.992 0.00 0.00 -0.163 F ATOM 42 F LIG 1 -10.787 2.329 -3.009 0.00 0.00 -0.163 F ENDBRANCH 35 39 ENDBRANCH 32 38 ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 27 28 BRANCH 27 43 ATOM 43 C LIG 1 -3.139 -1.480 0.336 0.00 0.00 +0.028 C BRANCH 43 44 ATOM 44 C LIG 1 -3.058 -1.707 1.865 0.00 0.00 -0.009 C ATOM 45 C LIG 1 -4.451 -1.675 2.537 0.00 0.00 +0.003 C ATOM 46 C LIG 1 -4.583 -2.592 3.756 0.00 0.00 +0.000 C ATOM 47 C LIG 1 -3.274 -2.699 4.523 0.00 0.00 +0.000 C ATOM 48 C LIG 1 -2.161 -3.286 3.656 0.00 0.00 +0.000 C ATOM 49 C LIG 1 -2.360 -3.047 2.158 0.00 0.00 +0.003 C ENDBRANCH 43 44 ENDBRANCH 27 43 ENDBRANCH 23 27 ENDBRANCH 1 25 BRANCH 1 50 ATOM 50 C LIG 1 0.549 2.566 -0.436 0.00 0.00 +0.086 C BRANCH 50 51 ATOM 51 C LIG 1 0.759 2.963 -1.868 0.00 0.00 +0.038 A ATOM 52 N LIG 1 0.064 2.444 -2.937 0.00 0.00 -0.348 N ATOM 53 H LIG 1 -0.637 1.712 -2.914 0.00 0.00 +0.166 HD ATOM 54 C LIG 1 0.530 3.053 -4.068 0.00 0.00 +0.196 A ATOM 55 N LIG 1 1.472 3.925 -3.793 0.00 0.00 -0.244 NA ATOM 56 C LIG 1 1.625 3.877 -2.434 0.00 0.00 +0.133 A ENDBRANCH 50 51 ENDBRANCH 1 50 TORSDOF 19