REMARK Name = BDB010880 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.240 0.252 0.840 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -0.215 1.620 0.648 0.00 0.00 +0.114 A ATOM 3 C LIG 1 1.116 1.959 0.833 0.00 0.00 +0.183 A ATOM 4 N LIG 1 1.617 3.196 0.699 0.00 0.00 -0.203 NA ATOM 5 C LIG 1 0.683 4.092 0.353 0.00 0.00 +0.202 A ATOM 6 N LIG 1 -0.632 3.879 0.164 0.00 0.00 -0.222 NA ATOM 7 N LIG 1 1.864 0.881 1.187 0.00 0.00 -0.210 NA ATOM 8 C LIG 1 -1.121 2.628 0.330 0.00 0.00 +0.101 A ATOM 9 C LIG 1 1.040 -0.149 1.202 0.00 0.00 +0.142 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 1.177 5.474 0.163 0.00 0.00 +0.220 A ATOM 11 N LIG 1 2.481 5.737 0.356 0.00 0.00 -0.269 N ATOM 12 H LIG 1 3.200 5.087 0.627 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 2.654 7.043 0.118 0.00 0.00 +0.440 A ATOM 14 O LIG 1 3.709 7.652 0.191 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 1.440 7.587 -0.225 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 0.490 6.514 -0.184 0.00 0.00 -0.051 NA ENDBRANCH 5 10 BRANCH 8 17 ATOM 17 C LIG 1 -2.559 2.476 0.161 0.00 0.00 +0.004 A ATOM 18 C LIG 1 -3.396 2.211 1.256 0.00 0.00 +0.030 A ATOM 19 C LIG 1 -4.773 2.069 1.077 0.00 0.00 +0.042 A ATOM 20 CL LIG 1 -5.773 1.709 2.430 0.00 0.00 -0.084 Cl ATOM 21 C LIG 1 -5.342 2.209 -0.186 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -4.530 2.504 -1.278 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -3.151 2.644 -1.103 0.00 0.00 +0.010 A ENDBRANCH 8 17 BRANCH 1 24 ATOM 24 C LIG 1 -1.398 -0.620 0.707 0.00 0.00 +0.127 C BRANCH 24 29 ATOM 25 C LIG 1 -3.488 -3.582 -3.483 0.00 0.00 +0.007 C ATOM 26 C LIG 1 -2.502 -3.409 -2.327 0.00 0.00 -0.014 C ATOM 27 C LIG 1 -3.221 -2.999 -1.028 0.00 0.00 +0.003 C ATOM 28 C LIG 1 -3.232 -1.488 -0.827 0.00 0.00 +0.005 C ATOM 29 C LIG 1 -1.811 -0.890 -0.755 0.00 0.00 +0.009 C ATOM 30 C LIG 1 -0.776 -1.762 -1.491 0.00 0.00 +0.005 C ATOM 31 C LIG 1 -1.390 -2.421 -2.721 0.00 0.00 +0.003 C ENDBRANCH 24 29 ENDBRANCH 1 24 BRANCH 9 32 ATOM 32 C LIG 1 1.404 -1.552 1.605 0.00 0.00 +0.183 C BRANCH 32 33 ATOM 33 C LIG 1 2.897 -1.930 1.487 0.00 0.00 +0.025 C ATOM 34 C LIG 1 3.427 -1.800 0.052 0.00 0.00 +0.006 C ATOM 35 C LIG 1 4.824 -2.409 -0.098 0.00 0.00 +0.000 C ATOM 36 C LIG 1 5.678 -2.311 1.167 0.00 0.00 +0.000 C ATOM 37 C LIG 1 5.278 -1.126 2.033 0.00 0.00 +0.000 C ATOM 38 C LIG 1 3.825 -1.230 2.505 0.00 0.00 +0.006 C ENDBRANCH 32 33 BRANCH 32 39 ATOM 39 O LIG 1 0.949 -1.712 2.947 0.00 0.00 -0.384 OA ATOM 40 H LIG 1 1.418 -1.044 3.481 0.00 0.00 +0.210 HD ENDBRANCH 32 39 ENDBRANCH 9 32 TORSDOF 7