REMARK Name = BDB033229 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.793 -0.772 -1.349 0.00 0.00 -0.300 NA ATOM 2 C LIG 1 1.026 -1.863 -0.745 0.00 0.00 +0.085 C ATOM 3 C LIG 1 -0.473 -1.554 -0.764 0.00 0.00 +0.025 C ATOM 4 C LIG 1 -0.735 -0.209 -0.074 0.00 0.00 +0.004 C ATOM 5 C LIG 1 -2.234 0.126 0.100 0.00 0.00 +0.115 C ATOM 6 N LIG 1 -2.136 -0.441 1.417 0.00 0.00 -0.311 N ATOM 7 C LIG 1 -0.714 -0.230 1.474 0.00 0.00 +0.115 C ATOM 8 C LIG 1 0.087 0.898 -0.730 0.00 0.00 +0.025 C ATOM 9 C LIG 1 1.571 0.523 -0.706 0.00 0.00 +0.085 C ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -3.012 -0.192 2.497 0.00 0.00 +0.167 A ATOM 11 C LIG 1 -4.392 -0.161 2.317 0.00 0.00 +0.186 A ATOM 12 C LIG 1 -5.159 0.101 3.437 0.00 0.00 +0.162 A ATOM 13 N LIG 1 -4.641 0.278 4.667 0.00 0.00 -0.240 NA ATOM 14 C LIG 1 -3.307 0.192 4.744 0.00 0.00 +0.223 A ATOM 15 N LIG 1 -2.466 -0.036 3.724 0.00 0.00 -0.217 NA BRANCH 11 16 ATOM 16 O LIG 1 -4.966 -0.333 1.085 0.00 0.00 -0.450 OA BRANCH 16 17 ATOM 17 C LIG 1 -5.721 -1.478 0.946 0.00 0.00 +0.141 A ATOM 18 C LIG 1 -7.065 -1.366 0.567 0.00 0.00 +0.082 A ATOM 19 C LIG 1 -7.861 -2.504 0.424 0.00 0.00 +0.055 A ATOM 20 C LIG 1 -7.281 -3.753 0.600 0.00 0.00 +0.124 A ATOM 21 F LIG 1 -8.028 -4.854 0.450 0.00 0.00 -0.205 F ATOM 22 C LIG 1 -5.933 -3.884 0.929 0.00 0.00 +0.042 A ATOM 23 C LIG 1 -5.146 -2.744 1.101 0.00 0.00 +0.050 A BRANCH 18 24 ATOM 24 C LIG 1 -7.689 -0.040 0.449 0.00 0.00 +0.251 C ATOM 25 N LIG 1 -7.589 0.674 -0.752 0.00 0.00 -0.290 N ATOM 26 O LIG 1 -8.251 0.378 1.459 0.00 0.00 -0.270 OA BRANCH 25 27 ATOM 27 C LIG 1 -8.088 2.065 -0.739 0.00 0.00 +0.070 C ATOM 28 C LIG 1 -8.792 2.497 -2.025 0.00 0.00 +0.028 C ATOM 29 C LIG 1 -6.957 3.034 -0.382 0.00 0.00 +0.028 C ENDBRANCH 25 27 BRANCH 25 30 ATOM 30 C LIG 1 -6.829 0.189 -1.931 0.00 0.00 +0.180 C BRANCH 30 31 ATOM 31 C LIG 1 -7.624 -0.658 -2.932 0.00 0.00 +0.358 C ATOM 32 F LIG 1 -8.241 -1.694 -2.319 0.00 0.00 -0.208 F ATOM 33 F LIG 1 -8.589 0.074 -3.538 0.00 0.00 -0.208 F ENDBRANCH 30 31 ENDBRANCH 25 30 ENDBRANCH 18 24 ENDBRANCH 16 17 ENDBRANCH 11 16 ENDBRANCH 6 10 BRANCH 1 34 ATOM 34 C LIG 1 3.210 -1.090 -1.592 0.00 0.00 +0.116 C BRANCH 34 38 ATOM 35 C LIG 1 6.150 0.029 1.407 0.00 0.00 +0.102 C ATOM 36 C LIG 1 5.749 0.963 0.247 0.00 0.00 +0.180 C ATOM 37 O LIG 1 4.514 0.619 -0.394 0.00 0.00 -0.374 OA ATOM 38 C LIG 1 4.330 -0.791 -0.554 0.00 0.00 +0.132 C ATOM 39 C LIG 1 4.156 -1.451 0.816 0.00 0.00 +0.034 C ATOM 40 C LIG 1 4.939 -0.741 1.925 0.00 0.00 +0.025 C BRANCH 35 41 ATOM 41 N LIG 1 7.175 -0.951 0.975 0.00 0.00 -0.185 NA ATOM 42 H LIG 1 7.104 -1.349 0.042 0.00 0.00 +0.148 HD BRANCH 41 43 ATOM 43 S LIG 1 8.768 -0.724 1.455 0.00 0.00 +0.062 S ATOM 44 O LIG 1 8.798 -0.524 2.885 0.00 0.00 -0.153 OA ATOM 45 O LIG 1 9.549 -1.740 0.788 0.00 0.00 -0.153 OA BRANCH 43 52 ATOM 46 C LIG 1 9.436 0.279 -1.793 0.00 0.00 +0.067 C ATOM 47 C LIG 1 9.552 1.075 -0.547 0.00 0.00 +0.062 A ATOM 48 N LIG 1 9.984 2.379 -0.518 0.00 0.00 -0.270 N ATOM 49 C LIG 1 10.402 3.191 -1.638 0.00 0.00 +0.172 C ATOM 50 N LIG 1 9.982 2.919 0.717 0.00 0.00 -0.178 NA ATOM 51 C LIG 1 9.610 1.911 1.509 0.00 0.00 +0.163 A ATOM 52 C LIG 1 9.320 0.750 0.780 0.00 0.00 +0.145 A ENDBRANCH 43 52 ENDBRANCH 41 43 ENDBRANCH 35 41 ENDBRANCH 34 38 ENDBRANCH 1 34 TORSDOF 12