REMARK Name = BDB010608 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.904 0.629 -0.302 0.00 0.00 -0.308 N ATOM 2 C LIG 1 -0.713 1.772 0.445 0.00 0.00 +0.115 A ATOM 3 C LIG 1 -1.610 1.638 1.494 0.00 0.00 +0.184 A ATOM 4 N LIG 1 -1.740 2.513 2.503 0.00 0.00 -0.202 NA ATOM 5 C LIG 1 -0.903 3.550 2.406 0.00 0.00 +0.220 A ATOM 6 N LIG 1 -0.011 3.788 1.421 0.00 0.00 -0.221 NA ATOM 7 N LIG 1 -2.369 0.517 1.369 0.00 0.00 -0.194 NA ATOM 8 C LIG 1 0.094 2.902 0.404 0.00 0.00 +0.101 A ATOM 9 C LIG 1 -1.939 -0.081 0.284 0.00 0.00 +0.201 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -0.974 4.551 3.491 0.00 0.00 +0.287 A ATOM 11 O LIG 1 -0.126 5.606 3.376 0.00 0.00 -0.385 OA ATOM 12 C LIG 1 -0.388 6.360 4.476 0.00 0.00 +0.436 A ATOM 13 O LIG 1 0.155 7.410 4.769 0.00 0.00 -0.221 OA ATOM 14 N LIG 1 -1.369 5.705 5.167 0.00 0.00 -0.208 N ATOM 15 H LIG 1 -1.782 6.015 6.036 0.00 0.00 +0.195 HD ATOM 16 N LIG 1 -1.741 4.558 4.543 0.00 0.00 -0.127 NA ENDBRANCH 5 10 BRANCH 8 17 ATOM 17 C LIG 1 1.034 3.252 -0.650 0.00 0.00 +0.004 A ATOM 18 C LIG 1 2.416 3.140 -0.439 0.00 0.00 +0.030 A ATOM 19 C LIG 1 3.315 3.479 -1.450 0.00 0.00 +0.042 A ATOM 20 CL LIG 1 5.005 3.301 -1.184 0.00 0.00 -0.084 Cl ATOM 21 C LIG 1 2.855 3.952 -2.677 0.00 0.00 +0.020 A ATOM 22 C LIG 1 1.486 4.095 -2.893 0.00 0.00 +0.002 A ATOM 23 C LIG 1 0.582 3.752 -1.883 0.00 0.00 +0.010 A ENDBRANCH 8 17 BRANCH 9 24 ATOM 24 N LIG 1 -2.417 -1.247 -0.252 0.00 0.00 -0.289 N ATOM 25 C LIG 1 -2.865 -2.255 0.779 0.00 0.00 +0.132 C ATOM 26 C LIG 1 -3.454 -3.512 0.077 0.00 0.00 +0.187 C ATOM 27 O LIG 1 -4.524 -3.184 -0.825 0.00 0.00 -0.376 OA ATOM 28 C LIG 1 -4.050 -2.280 -1.829 0.00 0.00 +0.179 C ATOM 29 C LIG 1 -3.546 -0.980 -1.196 0.00 0.00 +0.136 C BRANCH 25 30 ATOM 30 C LIG 1 -1.732 -2.647 1.721 0.00 0.00 -0.022 A ATOM 31 C LIG 1 -0.669 -3.466 1.325 0.00 0.00 +0.025 A ATOM 32 C LIG 1 0.322 -3.773 2.246 0.00 0.00 +0.111 A ATOM 33 N LIG 1 0.338 -3.319 3.515 0.00 0.00 -0.263 NA ATOM 34 C LIG 1 -0.682 -2.515 3.879 0.00 0.00 +0.111 A ATOM 35 C LIG 1 -1.723 -2.160 3.035 0.00 0.00 +0.025 A ENDBRANCH 25 30 ENDBRANCH 9 24 BRANCH 1 36 ATOM 36 C LIG 1 -0.177 0.205 -1.484 0.00 0.00 +0.128 C BRANCH 36 41 ATOM 37 C LIG 1 2.582 -3.934 -1.178 0.00 0.00 +0.007 C ATOM 38 C LIG 1 3.247 -2.559 -1.283 0.00 0.00 -0.014 C ATOM 39 C LIG 1 2.944 -1.688 -0.051 0.00 0.00 +0.003 C ATOM 40 C LIG 1 1.986 -0.524 -0.320 0.00 0.00 +0.005 C ATOM 41 C LIG 1 0.846 -0.925 -1.260 0.00 0.00 +0.009 C ATOM 42 C LIG 1 1.396 -1.402 -2.621 0.00 0.00 +0.005 C ATOM 43 C LIG 1 2.859 -1.850 -2.583 0.00 0.00 +0.003 C ENDBRANCH 36 41 ENDBRANCH 1 36 TORSDOF 6