REMARK Name = BDB033305 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.562 0.719 -1.508 0.00 0.00 -0.300 NA ATOM 2 C LIG 1 1.522 1.323 -2.352 0.00 0.00 +0.085 C ATOM 3 C LIG 1 0.129 0.986 -1.825 0.00 0.00 +0.025 C ATOM 4 C LIG 1 -0.069 1.575 -0.425 0.00 0.00 +0.004 C ATOM 5 C LIG 1 -1.135 2.696 -0.316 0.00 0.00 +0.115 C ATOM 6 N LIG 1 -1.627 2.014 0.847 0.00 0.00 -0.311 N ATOM 7 C LIG 1 -1.065 0.762 0.443 0.00 0.00 +0.115 C ATOM 8 C LIG 1 1.254 1.942 0.263 0.00 0.00 +0.025 C ATOM 9 C LIG 1 2.325 0.903 -0.066 0.00 0.00 +0.085 C ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -2.855 2.284 1.477 0.00 0.00 +0.167 A ATOM 11 C LIG 1 -3.514 1.348 2.274 0.00 0.00 +0.186 A ATOM 12 C LIG 1 -4.665 1.797 2.899 0.00 0.00 +0.162 A ATOM 13 N LIG 1 -5.188 3.029 2.741 0.00 0.00 -0.240 NA ATOM 14 C LIG 1 -4.489 3.843 1.942 0.00 0.00 +0.223 A ATOM 15 N LIG 1 -3.354 3.533 1.305 0.00 0.00 -0.217 NA BRANCH 11 16 ATOM 16 O LIG 1 -2.985 0.090 2.443 0.00 0.00 -0.450 OA BRANCH 16 17 ATOM 17 C LIG 1 -3.845 -0.928 2.777 0.00 0.00 +0.141 A ATOM 18 C LIG 1 -4.646 -1.579 1.828 0.00 0.00 +0.082 A ATOM 19 C LIG 1 -5.456 -2.655 2.205 0.00 0.00 +0.055 A ATOM 20 C LIG 1 -5.468 -3.054 3.535 0.00 0.00 +0.124 A ATOM 21 F LIG 1 -6.250 -4.076 3.905 0.00 0.00 -0.205 F ATOM 22 C LIG 1 -4.673 -2.421 4.488 0.00 0.00 +0.042 A ATOM 23 C LIG 1 -3.846 -1.364 4.107 0.00 0.00 +0.050 A BRANCH 18 24 ATOM 24 C LIG 1 -4.573 -1.228 0.401 0.00 0.00 +0.251 C ATOM 25 N LIG 1 -5.629 -0.520 -0.196 0.00 0.00 -0.290 N ATOM 26 O LIG 1 -3.573 -1.619 -0.193 0.00 0.00 -0.270 OA BRANCH 25 27 ATOM 27 C LIG 1 -6.835 -0.076 0.549 0.00 0.00 +0.104 C ATOM 28 C LIG 1 -8.095 -0.882 0.216 0.00 0.00 +0.182 C ATOM 29 O LIG 1 -9.160 0.053 -0.006 0.00 0.00 -0.378 OA ATOM 30 C LIG 1 -8.565 1.288 -0.409 0.00 0.00 +0.162 C ATOM 31 C LIG 1 -7.246 1.374 0.325 0.00 0.00 +0.053 C ENDBRANCH 25 27 BRANCH 25 32 ATOM 32 C LIG 1 -5.564 -0.265 -1.655 0.00 0.00 +0.071 C ATOM 33 C LIG 1 -5.518 -1.551 -2.488 0.00 0.00 +0.028 C ATOM 34 C LIG 1 -4.419 0.679 -2.031 0.00 0.00 +0.028 C ENDBRANCH 25 32 ENDBRANCH 18 24 ENDBRANCH 16 17 ENDBRANCH 11 16 ENDBRANCH 6 10 BRANCH 1 35 ATOM 35 C LIG 1 3.908 1.140 -1.942 0.00 0.00 +0.116 C BRANCH 35 39 ATOM 36 C LIG 1 6.593 -1.695 -0.050 0.00 0.00 +0.103 C ATOM 37 C LIG 1 5.677 -0.687 0.655 0.00 0.00 +0.180 C ATOM 38 O LIG 1 5.456 0.472 -0.158 0.00 0.00 -0.374 OA ATOM 39 C LIG 1 5.072 0.205 -1.515 0.00 0.00 +0.132 C ATOM 40 C LIG 1 4.793 -1.272 -1.807 0.00 0.00 +0.034 C ATOM 41 C LIG 1 5.970 -2.150 -1.379 0.00 0.00 +0.025 C BRANCH 36 42 ATOM 42 N LIG 1 7.909 -1.056 -0.362 0.00 0.00 -0.175 NA ATOM 43 H LIG 1 7.764 -0.088 -0.665 0.00 0.00 +0.149 HD BRANCH 42 44 ATOM 44 S LIG 1 9.019 -1.020 0.888 0.00 0.00 +0.095 S ATOM 45 O LIG 1 8.712 0.110 1.725 0.00 0.00 -0.141 OA ATOM 46 O LIG 1 9.197 -2.350 1.416 0.00 0.00 -0.141 OA BRANCH 44 47 ATOM 47 N LIG 1 10.375 -0.619 -0.006 0.00 0.00 -0.180 NA ATOM 48 H LIG 1 11.081 -0.251 0.634 0.00 0.00 +0.149 HD BRANCH 47 50 ATOM 49 C LIG 1 11.979 -1.078 -1.780 0.00 0.00 +0.022 C ATOM 50 C LIG 1 10.911 -1.678 -0.883 0.00 0.00 +0.103 C ENDBRANCH 47 50 ENDBRANCH 44 47 ENDBRANCH 42 44 ENDBRANCH 36 42 ENDBRANCH 35 39 ENDBRANCH 1 35 TORSDOF 12