REMARK Name = BDB010894 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.324 -0.163 -0.568 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -0.929 1.077 -0.478 0.00 0.00 +0.114 A ATOM 3 C LIG 1 -2.217 0.790 -0.053 0.00 0.00 +0.183 A ATOM 4 N LIG 1 -3.149 1.713 0.228 0.00 0.00 -0.202 NA ATOM 5 C LIG 1 -2.712 2.965 0.069 0.00 0.00 +0.220 A ATOM 6 N LIG 1 -1.492 3.353 -0.364 0.00 0.00 -0.221 NA ATOM 7 N LIG 1 -2.435 -0.549 0.006 0.00 0.00 -0.210 NA ATOM 8 C LIG 1 -0.574 2.408 -0.672 0.00 0.00 +0.102 A ATOM 9 C LIG 1 -1.302 -1.125 -0.350 0.00 0.00 +0.142 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.675 4.040 0.387 0.00 0.00 +0.287 A ATOM 11 O LIG 1 -3.211 5.308 0.227 0.00 0.00 -0.385 OA ATOM 12 C LIG 1 -4.266 6.090 0.578 0.00 0.00 +0.436 A ATOM 13 O LIG 1 -4.283 7.307 0.581 0.00 0.00 -0.221 OA ATOM 14 N LIG 1 -5.279 5.239 0.920 0.00 0.00 -0.208 N ATOM 15 H LIG 1 -6.201 5.515 1.229 0.00 0.00 +0.195 HD ATOM 16 N LIG 1 -4.904 3.939 0.799 0.00 0.00 -0.127 NA ENDBRANCH 5 10 BRANCH 8 17 ATOM 17 C LIG 1 0.688 2.896 -1.201 0.00 0.00 +0.022 A ATOM 18 C LIG 1 1.556 3.673 -0.422 0.00 0.00 +0.033 A ATOM 19 C LIG 1 2.761 4.118 -0.958 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 3.852 5.039 -0.007 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 3.063 3.788 -2.269 0.00 0.00 +0.130 A ATOM 22 N LIG 1 2.246 3.057 -3.066 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 1.075 2.652 -2.519 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 1 24 ATOM 24 C LIG 1 1.083 -0.425 -0.831 0.00 0.00 +0.127 C BRANCH 24 29 ATOM 25 C LIG 1 5.311 0.083 3.200 0.00 0.00 +0.007 C ATOM 26 C LIG 1 4.360 -0.408 2.111 0.00 0.00 -0.014 C ATOM 27 C LIG 1 4.468 0.472 0.860 0.00 0.00 +0.003 C ATOM 28 C LIG 1 3.485 0.035 -0.223 0.00 0.00 +0.005 C ATOM 29 C LIG 1 2.038 0.015 0.296 0.00 0.00 +0.009 C ATOM 30 C LIG 1 1.936 -0.880 1.539 0.00 0.00 +0.005 C ATOM 31 C LIG 1 2.917 -0.445 2.628 0.00 0.00 +0.003 C ENDBRANCH 24 29 ENDBRANCH 1 24 BRANCH 9 32 ATOM 32 C LIG 1 -1.092 -2.613 -0.510 0.00 0.00 +0.183 C BRANCH 32 33 ATOM 33 C LIG 1 -2.403 -3.432 -0.418 0.00 0.00 +0.029 C ATOM 34 C LIG 1 -3.377 -3.077 -1.564 0.00 0.00 +0.034 C ATOM 35 C LIG 1 -4.229 -4.260 -2.013 0.00 0.00 +0.160 C ATOM 36 O LIG 1 -4.581 -5.062 -0.896 0.00 0.00 -0.380 OA ATOM 37 C LIG 1 -3.464 -5.732 -0.320 0.00 0.00 +0.160 C ATOM 38 C LIG 1 -2.154 -4.948 -0.410 0.00 0.00 +0.034 C ENDBRANCH 32 33 BRANCH 32 39 ATOM 39 O LIG 1 -0.181 -2.986 0.519 0.00 0.00 -0.384 OA ATOM 40 H LIG 1 0.065 -3.914 0.382 0.00 0.00 +0.210 HD ENDBRANCH 32 39 ENDBRANCH 9 32 TORSDOF 7