REMARK Name = BDB005850 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.285 0.370 -0.780 0.00 0.00 -0.323 N ATOM 2 C LIG 1 1.548 -0.030 -0.375 0.00 0.00 +0.095 A ATOM 3 C LIG 1 2.045 1.085 0.296 0.00 0.00 +0.094 A ATOM 4 C LIG 1 3.288 1.054 0.927 0.00 0.00 +0.061 A ATOM 5 C LIG 1 3.976 -0.140 0.839 0.00 0.00 +0.112 A ATOM 6 N LIG 1 3.517 -1.223 0.169 0.00 0.00 -0.241 NA ATOM 7 N LIG 1 1.181 2.138 0.224 0.00 0.00 -0.229 NA ATOM 8 C LIG 1 2.318 -1.196 -0.471 0.00 0.00 +0.099 A ATOM 9 C LIG 1 0.135 1.713 -0.458 0.00 0.00 +0.144 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 5.301 -0.315 1.482 0.00 0.00 +0.201 A ATOM 11 N LIG 1 5.996 0.732 1.958 0.00 0.00 -0.270 N ATOM 12 H LIG 1 5.798 1.716 1.933 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 7.144 0.243 2.449 0.00 0.00 +0.440 A ATOM 14 O LIG 1 8.041 0.905 2.946 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 7.143 -1.118 2.295 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 5.911 -1.444 1.646 0.00 0.00 -0.053 NA ENDBRANCH 5 10 BRANCH 8 17 ATOM 17 C LIG 1 1.990 -2.392 -1.227 0.00 0.00 +0.022 A ATOM 18 C LIG 1 1.959 -2.398 -2.628 0.00 0.00 +0.033 A ATOM 19 C LIG 1 1.652 -3.572 -3.310 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 1.585 -3.592 -5.024 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 1.390 -4.716 -2.573 0.00 0.00 +0.130 A ATOM 22 N LIG 1 1.426 -4.761 -1.221 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 1.750 -3.607 -0.586 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 1 24 ATOM 24 C LIG 1 -0.750 -0.438 -1.406 0.00 0.00 +0.127 C BRANCH 24 29 ATOM 25 C LIG 1 -4.714 -1.241 1.448 0.00 0.00 +0.007 C ATOM 26 C LIG 1 -3.853 -2.426 1.000 0.00 0.00 -0.014 C ATOM 27 C LIG 1 -2.430 -2.342 1.581 0.00 0.00 +0.003 C ATOM 28 C LIG 1 -1.351 -1.978 0.555 0.00 0.00 +0.005 C ATOM 29 C LIG 1 -1.846 -0.917 -0.433 0.00 0.00 +0.009 C ATOM 30 C LIG 1 -3.059 -1.440 -1.228 0.00 0.00 +0.005 C ATOM 31 C LIG 1 -3.832 -2.558 -0.525 0.00 0.00 +0.003 C ENDBRANCH 24 29 ENDBRANCH 1 24 BRANCH 9 32 ATOM 32 C LIG 1 -1.054 2.550 -0.867 0.00 0.00 +0.213 C BRANCH 32 33 ATOM 33 C LIG 1 -1.198 3.836 -0.082 0.00 0.00 +0.023 A ATOM 34 C LIG 1 -0.473 4.986 -0.410 0.00 0.00 +0.129 A ATOM 35 F LIG 1 0.351 4.974 -1.469 0.00 0.00 -0.205 F ATOM 36 C LIG 1 -0.591 6.160 0.330 0.00 0.00 +0.039 A ATOM 37 C LIG 1 -1.442 6.199 1.431 0.00 0.00 +0.003 A ATOM 38 C LIG 1 -2.168 5.062 1.786 0.00 0.00 +0.001 A ATOM 39 C LIG 1 -2.045 3.888 1.039 0.00 0.00 +0.009 A ENDBRANCH 32 33 BRANCH 32 40 ATOM 40 O LIG 1 -0.916 2.783 -2.269 0.00 0.00 -0.379 OA ATOM 41 H LIG 1 -0.206 3.448 -2.360 0.00 0.00 +0.211 HD ENDBRANCH 32 40 ENDBRANCH 9 32 TORSDOF 7