REMARK Name = BDB011045 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.589 1.599 -0.003 0.00 0.00 +0.142 A ATOM 2 N LIG 1 -0.521 0.263 0.369 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -1.793 -0.268 0.272 0.00 0.00 +0.114 A ATOM 4 C LIG 1 -2.548 0.764 -0.267 0.00 0.00 +0.183 A ATOM 5 N LIG 1 -3.847 0.670 -0.583 0.00 0.00 -0.203 NA ATOM 6 C LIG 1 -4.360 -0.531 -0.325 0.00 0.00 +0.202 A ATOM 7 N LIG 1 -3.728 -1.601 0.215 0.00 0.00 -0.222 NA ATOM 8 C LIG 1 -2.421 -1.480 0.543 0.00 0.00 +0.102 A ATOM 9 N LIG 1 -1.807 1.892 -0.420 0.00 0.00 -0.210 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -5.788 -0.745 -0.650 0.00 0.00 +0.220 A ATOM 11 N LIG 1 -6.350 -1.935 -0.378 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -5.910 -2.737 0.042 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -7.629 -1.861 -0.765 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -8.456 -2.754 -0.675 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -7.854 -0.610 -1.284 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -6.611 0.096 -1.188 0.00 0.00 -0.051 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 -1.812 -2.642 1.165 0.00 0.00 +0.022 A ATOM 18 C LIG 1 -1.572 -3.818 0.441 0.00 0.00 +0.033 A ATOM 19 C LIG 1 -0.991 -4.914 1.071 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 -0.664 -6.351 0.192 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 -0.673 -4.813 2.415 0.00 0.00 +0.130 A ATOM 22 N LIG 1 -0.903 -3.703 3.157 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 -1.484 -2.658 2.521 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 1 24 ATOM 24 C LIG 1 0.575 2.570 0.061 0.00 0.00 +0.187 C BRANCH 24 25 ATOM 25 C LIG 1 0.709 3.160 1.488 0.00 0.00 +0.025 C ATOM 26 C LIG 1 -0.372 4.176 1.876 0.00 0.00 +0.006 C ATOM 27 C LIG 1 0.148 5.545 1.444 0.00 0.00 +0.000 C ATOM 28 C LIG 1 1.651 5.392 1.231 0.00 0.00 +0.000 C ATOM 29 C LIG 1 1.993 3.976 1.672 0.00 0.00 +0.006 C ENDBRANCH 24 25 BRANCH 24 31 ATOM 30 C LIG 1 0.606 3.229 -2.237 0.00 0.00 +0.195 C ATOM 31 O LIG 1 0.372 3.619 -0.891 0.00 0.00 -0.372 OA ENDBRANCH 24 31 ENDBRANCH 1 24 BRANCH 2 32 ATOM 32 C LIG 1 0.682 -0.439 0.791 0.00 0.00 +0.127 C BRANCH 32 33 ATOM 33 C LIG 1 1.259 -1.412 -0.258 0.00 0.00 +0.009 C ATOM 34 C LIG 1 2.314 -2.311 0.419 0.00 0.00 +0.005 C ATOM 35 C LIG 1 3.332 -2.844 -0.582 0.00 0.00 +0.003 C ATOM 36 C LIG 1 4.143 -1.699 -1.214 0.00 0.00 -0.014 C ATOM 37 C LIG 1 4.744 -2.154 -2.545 0.00 0.00 +0.007 C ATOM 38 C LIG 1 3.313 -0.412 -1.382 0.00 0.00 +0.003 C ATOM 39 C LIG 1 1.822 -0.705 -1.508 0.00 0.00 +0.005 C ENDBRANCH 32 33 ENDBRANCH 2 32 TORSDOF 7