REMARK Name = BDB052882 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.037 0.501 0.025 0.00 0.00 -0.295 N ATOM 2 H LIG 1 2.087 0.776 0.996 0.00 0.00 +0.151 HD ATOM 3 C LIG 1 0.801 0.010 -0.319 0.00 0.00 +0.302 C ATOM 4 N LIG 1 -0.261 0.666 0.283 0.00 0.00 -0.285 N ATOM 5 C LIG 1 -1.613 0.131 0.082 0.00 0.00 +0.115 C ATOM 6 C LIG 1 -2.524 0.450 1.275 0.00 0.00 +0.040 C ATOM 7 C LIG 1 -2.630 1.980 1.473 0.00 0.00 +0.009 C ATOM 8 C LIG 1 -1.418 2.750 0.948 0.00 0.00 +0.019 C ATOM 9 C LIG 1 -0.140 1.927 1.013 0.00 0.00 +0.109 C ATOM 10 O LIG 1 0.660 -0.930 -1.097 0.00 0.00 -0.253 OA ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 3.260 -0.183 -0.419 0.00 0.00 +0.088 C BRANCH 11 12 ATOM 12 C LIG 1 3.522 -1.378 0.539 0.00 0.00 +0.103 C BRANCH 12 14 ATOM 13 C LIG 1 3.725 -2.096 2.833 0.00 0.00 +0.101 C ATOM 14 N LIG 1 3.692 -0.941 1.942 0.00 0.00 -0.317 NA ATOM 15 H LIG 1 4.576 -0.441 2.027 0.00 0.00 +0.122 HD ENDBRANCH 12 14 ENDBRANCH 11 12 BRANCH 11 16 ATOM 16 C LIG 1 4.394 0.863 -0.504 0.00 0.00 +0.027 C BRANCH 16 17 ATOM 17 C LIG 1 5.553 0.520 -1.470 0.00 0.00 -0.009 C ATOM 18 C LIG 1 6.435 1.767 -1.717 0.00 0.00 +0.003 C ATOM 19 C LIG 1 7.643 1.815 -0.790 0.00 0.00 +0.000 C ATOM 20 C LIG 1 8.561 0.610 -0.999 0.00 0.00 +0.000 C ATOM 21 C LIG 1 7.825 -0.628 -1.509 0.00 0.00 +0.000 C ATOM 22 C LIG 1 6.391 -0.681 -0.995 0.00 0.00 +0.003 C ENDBRANCH 16 17 ENDBRANCH 11 16 ENDBRANCH 1 11 BRANCH 6 23 ATOM 23 C LIG 1 -3.937 -0.174 1.161 0.00 0.00 +0.153 C BRANCH 23 24 ATOM 24 C LIG 1 -3.912 -1.687 1.321 0.00 0.00 -0.019 A ATOM 25 C LIG 1 -3.927 -2.246 2.609 0.00 0.00 +0.006 A ATOM 26 C LIG 1 -3.892 -3.631 2.785 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -3.838 -4.473 1.677 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -3.818 -3.933 0.393 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -3.854 -2.550 0.216 0.00 0.00 +0.006 A ENDBRANCH 23 24 BRANCH 23 30 ATOM 30 O LIG 1 -4.522 0.228 -0.086 0.00 0.00 -0.372 OA BRANCH 30 31 ATOM 31 C LIG 1 -5.950 0.219 -0.063 0.00 0.00 +0.163 C BRANCH 31 32 ATOM 32 C LIG 1 -6.449 0.671 -1.429 0.00 0.00 +0.056 C BRANCH 32 33 ATOM 33 C LIG 1 -7.970 0.740 -1.468 0.00 0.00 +0.161 C BRANCH 33 34 ATOM 34 O LIG 1 -8.461 1.047 -2.773 0.00 0.00 -0.383 OA ATOM 35 C LIG 1 -8.292 2.410 -3.136 0.00 0.00 +0.193 C ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 23 30 ENDBRANCH 6 23 TORSDOF 12