REMARK Name = BDB047734 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.539 -1.734 -0.582 0.00 0.00 -0.297 N ATOM 2 H LIG 1 0.611 -2.231 0.306 0.00 0.00 +0.150 HD ATOM 3 C LIG 1 1.370 -0.629 -0.655 0.00 0.00 +0.285 C ATOM 4 O LIG 1 1.210 0.308 -1.422 0.00 0.00 -0.267 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 2.531 -0.667 0.356 0.00 0.00 +0.250 C ATOM 6 O LIG 1 2.363 -1.390 1.340 0.00 0.00 -0.282 OA BRANCH 5 7 ATOM 7 C LIG 1 3.763 0.084 0.123 0.00 0.00 +0.060 A ATOM 8 C LIG 1 4.431 0.311 -1.131 0.00 0.00 +0.011 A ATOM 9 C LIG 1 5.569 1.073 -0.866 0.00 0.00 +0.048 A ATOM 10 C LIG 1 6.469 1.478 -1.860 0.00 0.00 +0.026 A ATOM 11 C LIG 1 6.203 1.088 -3.174 0.00 0.00 +0.002 A ATOM 12 C LIG 1 5.083 0.322 -3.478 0.00 0.00 +0.001 A ATOM 13 N LIG 1 5.592 1.305 0.485 0.00 0.00 -0.354 N ATOM 14 H LIG 1 6.312 1.829 0.964 0.00 0.00 +0.166 HD ATOM 15 C LIG 1 4.195 -0.075 -2.470 0.00 0.00 +0.011 A ATOM 16 C LIG 1 4.521 0.711 1.109 0.00 0.00 +0.059 A BRANCH 16 17 ATOM 17 C LIG 1 4.336 0.842 2.552 0.00 0.00 -0.001 A ATOM 18 C LIG 1 4.119 2.104 3.121 0.00 0.00 +0.010 A ATOM 19 C LIG 1 3.965 2.240 4.502 0.00 0.00 +0.001 A ATOM 20 C LIG 1 4.029 1.116 5.325 0.00 0.00 +0.000 A ATOM 21 C LIG 1 4.246 -0.143 4.767 0.00 0.00 +0.001 A ATOM 22 C LIG 1 4.400 -0.279 3.385 0.00 0.00 +0.010 A ENDBRANCH 16 17 ENDBRANCH 5 7 ENDBRANCH 3 5 BRANCH 1 23 ATOM 23 C LIG 1 -0.768 -1.723 -1.234 0.00 0.00 +0.162 C BRANCH 23 26 ATOM 24 N LIG 1 -2.807 -0.397 -0.813 0.00 0.00 -0.301 N ATOM 25 H LIG 1 -3.011 -0.566 -1.790 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 -1.778 -1.110 -0.237 0.00 0.00 +0.234 C ATOM 27 O LIG 1 -1.673 -1.256 0.979 0.00 0.00 -0.274 OA BRANCH 24 28 ATOM 28 C LIG 1 -3.902 0.126 0.006 0.00 0.00 +0.182 C BRANCH 28 29 ATOM 29 C LIG 1 -5.010 -0.933 0.077 0.00 0.00 +0.327 C ATOM 30 O LIG 1 -5.213 -1.782 -0.784 0.00 0.00 -0.249 OA BRANCH 29 32 ATOM 31 C LIG 1 -6.816 -1.714 1.345 0.00 0.00 +0.280 C ATOM 32 O LIG 1 -5.763 -0.761 1.201 0.00 0.00 -0.467 OA ENDBRANCH 29 32 ENDBRANCH 28 29 BRANCH 28 33 ATOM 33 C LIG 1 -4.478 1.414 -0.597 0.00 0.00 +0.036 C BRANCH 33 34 ATOM 34 C LIG 1 -3.468 2.572 -0.726 0.00 0.00 -0.015 C ATOM 35 C LIG 1 -2.892 2.998 0.625 0.00 0.00 +0.007 C ATOM 36 C LIG 1 -4.140 3.771 -1.402 0.00 0.00 +0.007 C ENDBRANCH 33 34 ENDBRANCH 28 33 ENDBRANCH 24 28 ENDBRANCH 23 26 BRANCH 23 37 ATOM 37 C LIG 1 -1.149 -3.143 -1.711 0.00 0.00 +0.012 C ATOM 38 C LIG 1 -2.293 -3.122 -2.726 0.00 0.00 +0.009 C ATOM 39 C LIG 1 -1.481 -4.107 -0.569 0.00 0.00 +0.009 C ENDBRANCH 23 37 ENDBRANCH 1 23 TORSDOF 11