REMARK Name = BDB014347 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.348 -0.029 -1.047 0.00 0.00 -0.343 N ATOM 2 C LIG 1 0.307 -1.053 -0.389 0.00 0.00 +0.094 A ATOM 3 C LIG 1 1.390 -0.462 0.266 0.00 0.00 +0.096 A ATOM 4 N LIG 1 2.243 -1.136 1.065 0.00 0.00 -0.223 NA ATOM 5 C LIG 1 1.943 -2.441 1.178 0.00 0.00 +0.200 A ATOM 6 N LIG 1 0.947 -3.109 0.577 0.00 0.00 -0.222 NA ATOM 7 C LIG 1 1.434 0.916 -0.069 0.00 0.00 -0.003 A ATOM 8 C LIG 1 0.114 -2.430 -0.242 0.00 0.00 +0.100 A ATOM 9 C LIG 1 0.361 1.145 -0.903 0.00 0.00 +0.092 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 2.834 -3.217 2.071 0.00 0.00 +0.220 A ATOM 11 N LIG 1 3.841 -2.588 2.700 0.00 0.00 -0.269 N ATOM 12 H LIG 1 4.078 -1.612 2.646 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 4.479 -3.509 3.432 0.00 0.00 +0.440 A ATOM 14 O LIG 1 5.450 -3.309 4.143 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 3.856 -4.718 3.249 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 2.772 -4.481 2.341 0.00 0.00 -0.051 NA ENDBRANCH 5 10 BRANCH 8 17 ATOM 17 C LIG 1 -0.895 -3.231 -0.912 0.00 0.00 +0.022 A ATOM 18 C LIG 1 -1.979 -3.777 -0.213 0.00 0.00 +0.033 A ATOM 19 C LIG 1 -2.930 -4.534 -0.891 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 -4.280 -5.188 -0.059 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 -2.768 -4.733 -2.253 0.00 0.00 +0.130 A ATOM 22 N LIG 1 -1.729 -4.237 -2.966 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 -0.811 -3.519 -2.275 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 1 24 ATOM 24 C LIG 1 -1.609 -0.074 -1.777 0.00 0.00 +0.125 C BRANCH 24 29 ATOM 25 C LIG 1 -4.789 2.668 0.876 0.00 0.00 +0.007 C ATOM 26 C LIG 1 -5.273 1.403 0.159 0.00 0.00 -0.014 C ATOM 27 C LIG 1 -4.564 0.155 0.689 0.00 0.00 +0.003 C ATOM 28 C LIG 1 -3.082 0.083 0.310 0.00 0.00 +0.005 C ATOM 29 C LIG 1 -2.762 0.671 -1.078 0.00 0.00 +0.009 C ATOM 30 C LIG 1 -4.008 0.680 -1.969 0.00 0.00 +0.005 C ATOM 31 C LIG 1 -5.131 1.531 -1.369 0.00 0.00 +0.003 C ENDBRANCH 24 29 ENDBRANCH 1 24 BRANCH 7 32 ATOM 32 C LIG 1 2.444 1.917 0.391 0.00 0.00 +0.043 C BRANCH 32 33 ATOM 33 C LIG 1 3.730 1.862 -0.439 0.00 0.00 +0.041 C BRANCH 33 34 ATOM 34 C LIG 1 4.738 2.875 0.027 0.00 0.00 -0.029 A ATOM 35 C LIG 1 4.717 4.183 -0.450 0.00 0.00 +0.114 A ATOM 36 N LIG 1 5.577 5.148 -0.056 0.00 0.00 -0.263 NA ATOM 37 C LIG 1 6.506 4.796 0.858 0.00 0.00 +0.111 A ATOM 38 C LIG 1 6.612 3.526 1.398 0.00 0.00 +0.020 A ATOM 39 C LIG 1 5.711 2.553 0.977 0.00 0.00 +0.006 A ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 7 32 TORSDOF 7