REMARK Name = BDB010882 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.178 0.190 0.281 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -0.138 1.520 0.474 0.00 0.00 +0.114 A ATOM 3 C LIG 1 0.528 1.861 1.641 0.00 0.00 +0.183 A ATOM 4 N LIG 1 0.463 3.061 2.235 0.00 0.00 -0.202 NA ATOM 5 C LIG 1 -0.327 3.922 1.586 0.00 0.00 +0.220 A ATOM 6 N LIG 1 -1.006 3.700 0.441 0.00 0.00 -0.221 NA ATOM 7 N LIG 1 1.273 0.825 2.113 0.00 0.00 -0.210 NA ATOM 8 C LIG 1 -0.912 2.489 -0.155 0.00 0.00 +0.101 A ATOM 9 C LIG 1 1.091 -0.168 1.260 0.00 0.00 +0.142 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -0.475 5.268 2.178 0.00 0.00 +0.287 A ATOM 11 O LIG 1 0.222 5.492 3.323 0.00 0.00 -0.385 OA ATOM 12 C LIG 1 -0.084 6.776 3.648 0.00 0.00 +0.436 A ATOM 13 O LIG 1 0.331 7.388 4.614 0.00 0.00 -0.221 OA ATOM 14 N LIG 1 -0.939 7.224 2.680 0.00 0.00 -0.208 N ATOM 15 H LIG 1 -1.347 8.149 2.640 0.00 0.00 +0.195 HD ATOM 16 N LIG 1 -1.188 6.268 1.748 0.00 0.00 -0.127 NA ENDBRANCH 5 10 BRANCH 8 17 ATOM 17 C LIG 1 -1.628 2.338 -1.415 0.00 0.00 +0.004 A ATOM 18 C LIG 1 -0.939 2.244 -2.634 0.00 0.00 +0.030 A ATOM 19 C LIG 1 -1.639 2.109 -3.833 0.00 0.00 +0.042 A ATOM 20 CL LIG 1 -0.770 1.962 -5.311 0.00 0.00 -0.084 Cl ATOM 21 C LIG 1 -3.031 2.086 -3.844 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -3.730 2.207 -2.645 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -3.033 2.339 -1.441 0.00 0.00 +0.010 A ENDBRANCH 8 17 BRANCH 1 24 ATOM 24 C LIG 1 -0.352 -0.688 -0.750 0.00 0.00 +0.127 C BRANCH 24 29 ATOM 25 C LIG 1 -4.137 -4.649 -0.005 0.00 0.00 +0.007 C ATOM 26 C LIG 1 -2.968 -3.970 -0.722 0.00 0.00 -0.014 C ATOM 27 C LIG 1 -1.851 -3.584 0.266 0.00 0.00 +0.003 C ATOM 28 C LIG 1 -1.940 -2.122 0.688 0.00 0.00 +0.005 C ATOM 29 C LIG 1 -1.801 -1.158 -0.509 0.00 0.00 +0.009 C ATOM 30 C LIG 1 -2.350 -1.776 -1.812 0.00 0.00 +0.005 C ATOM 31 C LIG 1 -3.474 -2.768 -1.538 0.00 0.00 +0.003 C ENDBRANCH 24 29 ENDBRANCH 1 24 BRANCH 9 32 ATOM 32 C LIG 1 1.750 -1.512 1.408 0.00 0.00 +0.183 C BRANCH 32 33 ATOM 33 C LIG 1 3.222 -1.560 0.945 0.00 0.00 +0.025 C ATOM 34 C LIG 1 3.363 -1.421 -0.584 0.00 0.00 +0.006 C ATOM 35 C LIG 1 4.773 -1.032 -1.040 0.00 0.00 +0.000 C ATOM 36 C LIG 1 5.841 -1.464 -0.047 0.00 0.00 +0.000 C ATOM 37 C LIG 1 5.626 -0.830 1.328 0.00 0.00 +0.000 C ATOM 38 C LIG 1 4.153 -0.568 1.662 0.00 0.00 +0.006 C ENDBRANCH 32 33 BRANCH 32 39 ATOM 39 O LIG 1 1.683 -1.831 2.801 0.00 0.00 -0.384 OA ATOM 40 H LIG 1 1.791 -0.981 3.274 0.00 0.00 +0.210 HD ENDBRANCH 32 39 ENDBRANCH 9 32 TORSDOF 7