REMARK Name = BDB010002 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.886 -0.835 -0.389 0.00 0.00 +0.148 A ATOM 2 N LIG 1 -0.579 -0.452 -0.658 0.00 0.00 -0.315 N ATOM 3 C LIG 1 0.263 -1.331 -0.006 0.00 0.00 +0.129 A ATOM 4 C LIG 1 -0.603 -2.200 0.638 0.00 0.00 +0.184 A ATOM 5 N LIG 1 -0.218 -3.247 1.384 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 1.121 -3.367 1.416 0.00 0.00 +0.242 A ATOM 7 N LIG 1 2.038 -2.585 0.816 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 1.643 -1.520 0.095 0.00 0.00 +0.149 A ATOM 9 N LIG 1 -1.906 -1.890 0.403 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -3.553 1.034 -0.568 0.00 0.00 +0.131 A ATOM 11 C LIG 1 -3.083 -0.224 -0.969 0.00 0.00 +0.059 A ATOM 12 C LIG 1 -3.796 -0.940 -1.944 0.00 0.00 +0.018 A ATOM 13 C LIG 1 -4.934 -0.393 -2.552 0.00 0.00 -0.050 A ATOM 14 C LIG 1 -5.697 -1.159 -3.592 0.00 0.00 +0.044 C ATOM 15 C LIG 1 -5.365 0.881 -2.166 0.00 0.00 +0.007 A ATOM 16 C LIG 1 -4.677 1.593 -1.182 0.00 0.00 +0.046 A BRANCH 10 17 ATOM 17 O LIG 1 -2.859 1.724 0.393 0.00 0.00 -0.492 OA BRANCH 17 19 ATOM 18 C LIG 1 -2.773 2.408 2.678 0.00 0.00 +0.048 C ATOM 19 C LIG 1 -3.684 2.074 1.512 0.00 0.00 +0.226 C ENDBRANCH 17 19 ENDBRANCH 10 17 ENDBRANCH 1 11 BRANCH 6 20 ATOM 20 C LIG 1 1.623 -4.527 2.234 0.00 0.00 +0.375 C ATOM 21 O LIG 1 2.790 -4.824 2.423 0.00 0.00 -0.242 OA BRANCH 20 22 ATOM 22 O LIG 1 0.582 -5.233 2.762 0.00 0.00 -0.475 OA ATOM 23 H LIG 1 -0.274 -4.826 2.489 0.00 0.00 +0.296 HD ENDBRANCH 20 22 ENDBRANCH 6 20 BRANCH 8 24 ATOM 24 N LIG 1 2.571 -0.690 -0.516 0.00 0.00 -0.324 N ATOM 25 H LIG 1 2.263 0.273 -0.530 0.00 0.00 +0.148 HD BRANCH 24 26 ATOM 26 C LIG 1 4.000 -0.774 -0.187 0.00 0.00 +0.072 C ATOM 27 C LIG 1 4.633 -2.059 -0.713 0.00 0.00 +0.028 C BRANCH 26 28 ATOM 28 C LIG 1 4.246 -0.422 1.261 0.00 0.00 +0.009 C ATOM 29 C LIG 1 5.636 -0.459 1.854 0.00 0.00 +0.005 C ATOM 30 C LIG 1 4.596 -1.435 2.326 0.00 0.00 +0.005 C ENDBRANCH 26 28 ENDBRANCH 24 26 ENDBRANCH 8 24 BRANCH 2 31 ATOM 31 C LIG 1 -0.186 0.576 -1.617 0.00 0.00 +0.159 C BRANCH 31 32 ATOM 32 C LIG 1 0.469 1.803 -1.015 0.00 0.00 -0.028 A ATOM 33 C LIG 1 0.334 2.174 0.331 0.00 0.00 +0.007 A ATOM 34 C LIG 1 0.963 3.320 0.825 0.00 0.00 +0.020 A ATOM 35 C LIG 1 1.726 4.114 -0.026 0.00 0.00 +0.041 A ATOM 36 CL LIG 1 2.499 5.524 0.582 0.00 0.00 -0.084 Cl ATOM 37 C LIG 1 1.864 3.772 -1.367 0.00 0.00 +0.020 A ATOM 38 C LIG 1 1.235 2.626 -1.860 0.00 0.00 +0.007 A ENDBRANCH 31 32 ENDBRANCH 2 31 TORSDOF 10