REMARK Name = BDB043500 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.325 1.562 -0.082 0.00 0.00 +0.241 C ATOM 2 N LIG 1 0.724 0.533 -0.912 0.00 0.00 -0.304 N ATOM 3 H LIG 1 0.248 0.410 -1.806 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 0.904 1.793 0.979 0.00 0.00 -0.273 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 1.949 -0.208 -0.623 0.00 0.00 +0.146 C BRANCH 5 6 ATOM 6 C LIG 1 3.121 0.756 -0.877 0.00 0.00 +0.231 C ATOM 7 O LIG 1 3.132 1.508 -1.862 0.00 0.00 -0.289 OA BRANCH 6 8 ATOM 8 C LIG 1 4.262 0.726 0.127 0.00 0.00 +0.381 C ATOM 9 F LIG 1 4.566 1.999 0.553 0.00 0.00 -0.187 F ATOM 10 F LIG 1 3.928 0.057 1.275 0.00 0.00 -0.187 F BRANCH 8 11 ATOM 11 C LIG 1 5.503 0.076 -0.506 0.00 0.00 +0.290 C ATOM 12 N LIG 1 6.600 0.913 -0.618 0.00 0.00 -0.309 N ATOM 13 H LIG 1 6.528 1.855 -0.243 0.00 0.00 +0.149 HD ATOM 14 O LIG 1 5.535 -1.103 -0.858 0.00 0.00 -0.269 OA BRANCH 12 15 ATOM 15 C LIG 1 7.891 0.444 -1.075 0.00 0.00 +0.119 C BRANCH 15 16 ATOM 16 C LIG 1 8.715 -0.285 0.008 0.00 0.00 +0.103 C BRANCH 16 17 ATOM 17 N LIG 1 9.062 0.448 1.229 0.00 0.00 -0.297 NA ATOM 18 C LIG 1 9.740 1.731 1.034 0.00 0.00 +0.112 C ATOM 19 C LIG 1 9.964 2.424 2.387 0.00 0.00 +0.175 C ATOM 20 O LIG 1 8.746 2.749 3.069 0.00 0.00 -0.377 OA ATOM 21 C LIG 1 7.636 1.929 2.687 0.00 0.00 +0.175 C ATOM 22 C LIG 1 8.028 0.499 2.272 0.00 0.00 +0.112 C ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 12 15 ENDBRANCH 8 11 ENDBRANCH 6 8 ENDBRANCH 5 6 BRANCH 5 23 ATOM 23 C LIG 1 2.116 -1.446 -1.513 0.00 0.00 +0.033 C BRANCH 23 24 ATOM 24 C LIG 1 1.273 -2.692 -1.174 0.00 0.00 -0.009 C ATOM 25 C LIG 1 1.522 -3.221 0.248 0.00 0.00 +0.003 C ATOM 26 C LIG 1 0.746 -4.514 0.508 0.00 0.00 +0.000 C ATOM 27 C LIG 1 -0.745 -4.350 0.219 0.00 0.00 +0.000 C ATOM 28 C LIG 1 -0.983 -3.815 -1.191 0.00 0.00 +0.000 C ATOM 29 C LIG 1 -0.228 -2.505 -1.421 0.00 0.00 +0.003 C ENDBRANCH 23 24 ENDBRANCH 5 23 ENDBRANCH 2 5 BRANCH 1 30 ATOM 30 C LIG 1 -0.883 2.362 -0.570 0.00 0.00 +0.225 C BRANCH 30 31 ATOM 31 N LIG 1 -2.101 1.623 -0.241 0.00 0.00 -0.297 N ATOM 32 H LIG 1 -2.730 2.117 0.390 0.00 0.00 +0.150 HD ATOM 33 C LIG 1 -2.615 0.683 -1.097 0.00 0.00 +0.233 C ATOM 34 O LIG 1 -2.010 0.288 -2.094 0.00 0.00 -0.274 OA BRANCH 33 35 ATOM 35 C LIG 1 -3.981 0.122 -0.688 0.00 0.00 +0.167 C BRANCH 35 36 ATOM 36 N LIG 1 -4.816 -0.028 -1.914 0.00 0.00 -0.168 NA ATOM 37 H LIG 1 -4.261 -0.470 -2.655 0.00 0.00 +0.150 HD BRANCH 36 38 ATOM 38 S LIG 1 -5.446 1.374 -2.582 0.00 0.00 +0.098 S ATOM 39 O LIG 1 -5.800 1.019 -3.933 0.00 0.00 -0.141 OA ATOM 40 O LIG 1 -4.554 2.466 -2.285 0.00 0.00 -0.141 OA BRANCH 38 41 ATOM 41 N LIG 1 -6.844 1.551 -1.706 0.00 0.00 -0.162 NA ATOM 42 C LIG 1 -6.862 2.284 -0.421 0.00 0.00 +0.138 C ATOM 43 C LIG 1 -7.571 1.463 0.659 0.00 0.00 +0.177 C ATOM 44 O LIG 1 -8.926 1.130 0.333 0.00 0.00 -0.377 OA ATOM 45 C LIG 1 -9.152 0.955 -1.073 0.00 0.00 +0.177 C ATOM 46 C LIG 1 -7.905 0.527 -1.854 0.00 0.00 +0.138 C ENDBRANCH 38 41 ENDBRANCH 36 38 ENDBRANCH 35 36 BRANCH 35 47 ATOM 47 C LIG 1 -3.745 -1.250 -0.038 0.00 0.00 +0.065 C BRANCH 47 48 ATOM 48 C LIG 1 -4.877 -1.663 0.872 0.00 0.00 -0.045 A ATOM 49 C LIG 1 -5.982 -2.358 0.365 0.00 0.00 +0.004 A ATOM 50 C LIG 1 -7.042 -2.708 1.203 0.00 0.00 +0.000 A ATOM 51 C LIG 1 -7.004 -2.370 2.555 0.00 0.00 +0.000 A ATOM 52 C LIG 1 -5.906 -1.683 3.070 0.00 0.00 +0.000 A ATOM 53 C LIG 1 -4.846 -1.330 2.234 0.00 0.00 +0.004 A ENDBRANCH 47 48 ENDBRANCH 35 47 ENDBRANCH 33 35 ENDBRANCH 30 31 BRANCH 30 55 ATOM 54 C LIG 1 0.167 4.693 -0.140 0.00 0.00 +0.088 C ATOM 55 C LIG 1 -0.979 3.739 0.083 0.00 0.00 +0.159 C ATOM 56 O LIG 1 -1.962 4.068 0.759 0.00 0.00 -0.295 OA ENDBRANCH 30 55 ENDBRANCH 1 30 TORSDOF 18