REMARK Name = BDB014346 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.059 -0.063 -1.177 0.00 0.00 -0.343 N ATOM 2 C LIG 1 0.391 -1.272 -0.680 0.00 0.00 +0.094 A ATOM 3 C LIG 1 1.740 -1.086 -0.372 0.00 0.00 +0.097 A ATOM 4 N LIG 1 2.520 -2.031 0.186 0.00 0.00 -0.220 NA ATOM 5 C LIG 1 1.886 -3.187 0.424 0.00 0.00 +0.240 A ATOM 6 N LIG 1 0.597 -3.473 0.147 0.00 0.00 -0.220 NA ATOM 7 C LIG 1 2.123 0.227 -0.748 0.00 0.00 -0.003 A ATOM 8 C LIG 1 -0.175 -2.525 -0.428 0.00 0.00 +0.101 A ATOM 9 C LIG 1 0.994 0.825 -1.264 0.00 0.00 +0.092 A ENDROOT BRANCH 8 10 ATOM 10 C LIG 1 -1.529 -2.936 -0.751 0.00 0.00 +0.022 A ATOM 11 C LIG 1 -1.925 -3.206 -2.068 0.00 0.00 +0.033 A ATOM 12 C LIG 1 -3.232 -3.608 -2.329 0.00 0.00 +0.060 A ATOM 13 CL LIG 1 -3.742 -3.920 -3.937 0.00 0.00 -0.082 Cl ATOM 14 C LIG 1 -4.110 -3.738 -1.265 0.00 0.00 +0.130 A ATOM 15 N LIG 1 -3.767 -3.502 0.023 0.00 0.00 -0.261 NA ATOM 16 C LIG 1 -2.483 -3.128 0.248 0.00 0.00 +0.120 A ENDBRANCH 8 10 BRANCH 5 17 ATOM 17 C LIG 1 2.682 -4.294 1.066 0.00 0.00 +0.374 C ATOM 18 O LIG 1 2.283 -5.411 1.353 0.00 0.00 -0.242 OA BRANCH 17 19 ATOM 19 O LIG 1 3.965 -3.950 1.330 0.00 0.00 -0.475 OA ATOM 20 H LIG 1 4.347 -4.755 1.735 0.00 0.00 +0.296 HD ENDBRANCH 17 19 ENDBRANCH 5 17 BRANCH 1 21 ATOM 21 C LIG 1 -1.407 0.317 -1.579 0.00 0.00 +0.125 C BRANCH 21 26 ATOM 22 C LIG 1 -5.320 2.100 1.906 0.00 0.00 +0.007 C ATOM 23 C LIG 1 -4.862 1.469 0.590 0.00 0.00 -0.014 C ATOM 24 C LIG 1 -3.875 0.313 0.832 0.00 0.00 +0.003 C ATOM 25 C LIG 1 -2.421 0.768 0.741 0.00 0.00 +0.005 C ATOM 26 C LIG 1 -2.074 1.349 -0.645 0.00 0.00 +0.009 C ATOM 27 C LIG 1 -3.310 1.946 -1.348 0.00 0.00 +0.005 C ATOM 28 C LIG 1 -4.286 2.547 -0.344 0.00 0.00 +0.003 C ENDBRANCH 21 26 ENDBRANCH 1 21 BRANCH 7 29 ATOM 29 C LIG 1 3.486 0.825 -0.614 0.00 0.00 +0.043 C BRANCH 29 30 ATOM 30 C LIG 1 3.811 1.207 0.833 0.00 0.00 +0.041 C BRANCH 30 31 ATOM 31 C LIG 1 5.195 1.780 0.961 0.00 0.00 -0.029 A ATOM 32 C LIG 1 6.302 0.950 1.114 0.00 0.00 +0.114 A ATOM 33 N LIG 1 7.575 1.395 1.215 0.00 0.00 -0.263 NA ATOM 34 C LIG 1 7.756 2.731 1.159 0.00 0.00 +0.111 A ATOM 35 C LIG 1 6.725 3.642 1.004 0.00 0.00 +0.020 A ATOM 36 C LIG 1 5.425 3.156 0.901 0.00 0.00 +0.006 A ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 7 29 TORSDOF 8