REMARK Name = BDB010892 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.410 0.031 -0.231 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -1.257 0.982 0.304 0.00 0.00 +0.114 A ATOM 3 C LIG 1 -2.290 0.237 0.856 0.00 0.00 +0.183 A ATOM 4 N LIG 1 -3.320 0.755 1.541 0.00 0.00 -0.203 NA ATOM 5 C LIG 1 -3.259 2.082 1.645 0.00 0.00 +0.202 A ATOM 6 N LIG 1 -2.317 2.909 1.132 0.00 0.00 -0.222 NA ATOM 7 N LIG 1 -2.141 -1.091 0.599 0.00 0.00 -0.210 NA ATOM 8 C LIG 1 -1.297 2.367 0.428 0.00 0.00 +0.102 A ATOM 9 C LIG 1 -1.032 -1.200 -0.105 0.00 0.00 +0.142 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -4.343 2.755 2.396 0.00 0.00 +0.220 A ATOM 11 N LIG 1 -4.329 4.094 2.509 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -3.649 4.732 2.131 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -5.406 4.436 3.227 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -5.726 5.572 3.536 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -6.090 3.293 3.557 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -5.352 2.203 2.989 0.00 0.00 -0.051 NA ENDBRANCH 5 10 BRANCH 8 17 ATOM 17 C LIG 1 -0.358 3.306 -0.158 0.00 0.00 +0.022 A ATOM 18 C LIG 1 0.535 4.040 0.632 0.00 0.00 +0.033 A ATOM 19 C LIG 1 1.427 4.924 0.032 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 2.545 5.813 0.982 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 1.397 5.059 -1.347 0.00 0.00 +0.130 A ATOM 22 N LIG 1 0.540 4.382 -2.148 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 -0.325 3.539 -1.534 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 1 24 ATOM 24 C LIG 1 0.920 0.237 -0.782 0.00 0.00 +0.127 C BRANCH 24 29 ATOM 25 C LIG 1 4.066 -1.825 2.447 0.00 0.00 +0.007 C ATOM 26 C LIG 1 4.449 -0.526 1.732 0.00 0.00 -0.014 C ATOM 27 C LIG 1 3.486 0.611 2.082 0.00 0.00 +0.003 C ATOM 28 C LIG 1 2.084 0.431 1.494 0.00 0.00 +0.005 C ATOM 29 C LIG 1 2.066 -0.264 0.119 0.00 0.00 +0.009 C ATOM 30 C LIG 1 3.413 -0.102 -0.592 0.00 0.00 +0.005 C ATOM 31 C LIG 1 4.559 -0.729 0.209 0.00 0.00 +0.003 C ENDBRANCH 24 29 ENDBRANCH 1 24 BRANCH 9 32 ATOM 32 C LIG 1 -0.498 -2.504 -0.629 0.00 0.00 +0.183 C BRANCH 32 33 ATOM 33 C LIG 1 -1.529 -3.262 -1.487 0.00 0.00 +0.029 C ATOM 34 C LIG 1 -1.917 -2.470 -2.751 0.00 0.00 +0.034 C ATOM 35 C LIG 1 -2.335 -3.377 -3.905 0.00 0.00 +0.160 C ATOM 36 O LIG 1 -2.973 -4.545 -3.406 0.00 0.00 -0.380 OA ATOM 37 C LIG 1 -2.077 -5.405 -2.702 0.00 0.00 +0.160 C ATOM 38 C LIG 1 -1.023 -4.653 -1.889 0.00 0.00 +0.034 C ENDBRANCH 32 33 BRANCH 32 39 ATOM 39 O LIG 1 -0.173 -3.270 0.530 0.00 0.00 -0.384 OA ATOM 40 H LIG 1 -0.971 -3.244 1.096 0.00 0.00 +0.210 HD ENDBRANCH 32 39 ENDBRANCH 9 32 TORSDOF 7