REMARK Name = BDB042146 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.362 0.781 -2.448 0.00 0.00 +0.029 C ATOM 2 C LIG 1 -0.683 0.638 -1.075 0.00 0.00 +0.088 C ATOM 3 N LIG 1 -0.413 1.962 -0.461 0.00 0.00 -0.290 N ATOM 4 C LIG 1 0.504 2.796 -1.122 0.00 0.00 +0.247 C ATOM 5 O LIG 1 0.291 3.969 -1.412 0.00 0.00 -0.270 OA ATOM 6 C LIG 1 -1.594 2.608 0.162 0.00 0.00 +0.088 C ATOM 7 C LIG 1 -1.203 3.728 1.144 0.00 0.00 +0.029 C ATOM 8 C LIG 1 -2.478 1.600 0.961 0.00 0.00 +0.107 C ATOM 9 N LIG 1 -2.806 0.356 0.222 0.00 0.00 -0.288 NA ATOM 10 C LIG 1 -1.515 -0.272 -0.143 0.00 0.00 +0.107 C ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 1.837 2.232 -1.464 0.00 0.00 +0.038 A ATOM 12 C LIG 1 2.504 1.385 -0.567 0.00 0.00 +0.027 A ATOM 13 C LIG 1 3.754 0.935 -0.945 0.00 0.00 +0.050 A ATOM 14 C LIG 1 4.684 0.048 -0.253 0.00 0.00 +0.255 C ATOM 15 N LIG 1 5.789 -0.066 -1.049 0.00 0.00 -0.222 N ATOM 16 C LIG 1 5.651 0.657 -2.204 0.00 0.00 +0.254 C ATOM 17 O LIG 1 6.414 0.750 -3.146 0.00 0.00 -0.270 OA ATOM 18 O LIG 1 4.463 -0.458 0.829 0.00 0.00 -0.270 OA ATOM 19 C LIG 1 4.345 1.308 -2.139 0.00 0.00 +0.049 A ATOM 20 C LIG 1 3.718 2.156 -3.031 0.00 0.00 +0.014 A ATOM 21 C LIG 1 2.448 2.626 -2.680 0.00 0.00 +0.014 A BRANCH 15 22 ATOM 22 C LIG 1 6.980 -0.843 -0.732 0.00 0.00 +0.171 C ATOM 23 C LIG 1 7.596 -0.308 0.560 0.00 0.00 +0.240 C ATOM 24 O LIG 1 7.860 0.882 0.725 0.00 0.00 -0.273 OA ATOM 25 N LIG 1 7.804 -1.215 1.568 0.00 0.00 -0.255 N ATOM 26 H LIG 1 8.204 -0.834 2.415 0.00 0.00 +0.158 HD ATOM 27 C LIG 1 7.152 -2.408 1.744 0.00 0.00 +0.219 C ATOM 28 O LIG 1 7.200 -2.994 2.823 0.00 0.00 -0.275 OA ATOM 29 C LIG 1 6.333 -2.926 0.589 0.00 0.00 +0.098 C ATOM 30 C LIG 1 6.788 -2.358 -0.744 0.00 0.00 +0.041 C ENDBRANCH 15 22 ENDBRANCH 4 11 BRANCH 9 31 ATOM 31 C LIG 1 -3.642 -0.566 1.053 0.00 0.00 +0.117 C BRANCH 31 32 ATOM 32 C LIG 1 -3.950 -1.899 0.355 0.00 0.00 -0.026 A ATOM 33 C LIG 1 -3.819 -3.107 1.062 0.00 0.00 +0.005 A ATOM 34 C LIG 1 -4.108 -4.327 0.449 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -4.536 -4.359 -0.877 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -4.679 -3.172 -1.591 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -4.391 -1.950 -0.979 0.00 0.00 +0.005 A ENDBRANCH 31 32 BRANCH 31 38 ATOM 38 C LIG 1 -4.952 0.067 1.540 0.00 0.00 -0.026 A ATOM 39 C LIG 1 -5.798 0.778 0.671 0.00 0.00 +0.005 A ATOM 40 C LIG 1 -6.993 1.334 1.131 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -7.363 1.184 2.466 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -6.541 0.475 3.340 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -5.346 -0.082 2.881 0.00 0.00 +0.005 A ENDBRANCH 31 38 ENDBRANCH 9 31 TORSDOF 5