REMARK Name = BDB027130 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.147 -1.622 -1.242 0.00 0.00 +0.186 C ATOM 2 O LIG 1 1.958 -1.579 -2.171 0.00 0.00 -0.290 OA ENDROOT BRANCH 1 7 ATOM 3 C LIG 1 -3.772 0.103 0.393 0.00 0.00 +0.039 A ATOM 4 C LIG 1 -3.713 -0.293 -0.952 0.00 0.00 +0.039 A ATOM 5 C LIG 1 -2.478 -0.735 -1.451 0.00 0.00 +0.048 A ATOM 6 C LIG 1 -1.318 -0.815 -0.671 0.00 0.00 +0.010 A ATOM 7 C LIG 1 -0.268 -1.317 -1.516 0.00 0.00 +0.044 A ATOM 8 C LIG 1 -0.826 -1.478 -2.775 0.00 0.00 +0.095 A ATOM 9 C LIG 1 -1.410 -0.404 0.678 0.00 0.00 +0.011 A ATOM 10 N LIG 1 -2.149 -1.152 -2.719 0.00 0.00 -0.360 N ATOM 11 H LIG 1 -2.791 -1.195 -3.499 0.00 0.00 +0.165 HD ATOM 12 C LIG 1 -2.634 0.039 1.197 0.00 0.00 +0.014 A BRANCH 3 15 ATOM 13 N LIG 1 -5.938 1.200 0.153 0.00 0.00 -0.309 N ATOM 14 H LIG 1 -5.561 1.564 -0.713 0.00 0.00 +0.149 HD ATOM 15 C LIG 1 -5.042 0.584 1.007 0.00 0.00 +0.244 C ATOM 16 O LIG 1 -5.235 0.455 2.210 0.00 0.00 -0.270 OA BRANCH 13 17 ATOM 17 C LIG 1 -7.116 1.869 0.694 0.00 0.00 +0.135 C BRANCH 17 19 ATOM 18 C LIG 1 -9.397 2.798 0.131 0.00 0.00 +0.039 C ATOM 19 C LIG 1 -8.165 2.088 -0.404 0.00 0.00 +0.128 C BRANCH 19 20 ATOM 20 O LIG 1 -8.572 0.830 -0.950 0.00 0.00 -0.391 OA ATOM 21 H LIG 1 -7.836 0.207 -0.803 0.00 0.00 +0.210 HD ENDBRANCH 19 20 ENDBRANCH 17 19 ENDBRANCH 13 17 ENDBRANCH 3 15 ENDBRANCH 1 7 BRANCH 1 22 ATOM 22 C LIG 1 1.573 -1.998 0.202 0.00 0.00 +0.156 C BRANCH 22 23 ATOM 23 C LIG 1 2.495 -3.211 0.336 0.00 0.00 -0.023 A ATOM 24 C LIG 1 3.596 -3.440 -0.503 0.00 0.00 +0.005 A ATOM 25 C LIG 1 4.423 -4.552 -0.318 0.00 0.00 +0.000 A ATOM 26 C LIG 1 4.170 -5.449 0.716 0.00 0.00 +0.000 A ATOM 27 C LIG 1 3.092 -5.235 1.568 0.00 0.00 +0.000 A ATOM 28 C LIG 1 2.265 -4.125 1.384 0.00 0.00 +0.005 A ENDBRANCH 22 23 BRANCH 22 29 ATOM 29 N LIG 1 2.063 -0.829 0.981 0.00 0.00 -0.303 NA ATOM 30 H LIG 1 2.371 -1.177 1.890 0.00 0.00 +0.123 HD BRANCH 29 31 ATOM 31 C LIG 1 3.172 -0.102 0.354 0.00 0.00 +0.086 C BRANCH 31 32 ATOM 32 C LIG 1 3.624 1.050 1.265 0.00 0.00 +0.050 C BRANCH 32 33 ATOM 33 C LIG 1 4.769 1.827 0.660 0.00 0.00 -0.046 A ATOM 34 C LIG 1 4.517 2.902 -0.202 0.00 0.00 +0.005 A ATOM 35 C LIG 1 5.575 3.610 -0.778 0.00 0.00 +0.019 A ATOM 36 C LIG 1 6.896 3.246 -0.500 0.00 0.00 +0.052 A ATOM 37 C LIG 1 7.154 2.170 0.354 0.00 0.00 +0.019 A ATOM 38 C LIG 1 6.095 1.462 0.929 0.00 0.00 +0.005 A BRANCH 36 39 ATOM 39 C LIG 1 7.982 3.972 -1.091 0.00 0.00 +0.099 C ATOM 40 N LIG 1 8.862 4.560 -1.567 0.00 0.00 -0.191 NA ENDBRANCH 36 39 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 29 31 ENDBRANCH 22 29 ENDBRANCH 1 22 TORSDOF 12