REMARK Name = BDB042431 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.321 -0.227 0.296 0.00 0.00 -0.013 A ATOM 2 C LIG 1 0.814 -1.479 0.702 0.00 0.00 -0.041 A ATOM 3 C LIG 1 1.728 -2.639 1.002 0.00 0.00 +0.044 C ATOM 4 C LIG 1 -0.577 -1.657 0.841 0.00 0.00 +0.029 A ATOM 5 C LIG 1 -1.481 -0.625 0.567 0.00 0.00 +0.052 A ATOM 6 C LIG 1 -0.966 0.626 0.144 0.00 0.00 +0.054 A ATOM 7 C LIG 1 0.416 0.812 0.024 0.00 0.00 +0.034 A ENDROOT BRANCH 5 8 ATOM 8 N LIG 1 -2.882 -0.776 0.642 0.00 0.00 -0.326 N ATOM 9 C LIG 1 -3.446 -1.456 1.827 0.00 0.00 +0.120 C ATOM 10 C LIG 1 -3.745 -2.960 1.617 0.00 0.00 +0.103 C ATOM 11 N LIG 1 -4.423 -3.320 0.355 0.00 0.00 -0.302 NA ATOM 12 C LIG 1 -5.835 -2.943 0.378 0.00 0.00 +0.105 C ATOM 13 C LIG 1 -3.705 -2.688 -0.773 0.00 0.00 +0.103 C ATOM 14 C LIG 1 -3.497 -1.163 -0.649 0.00 0.00 +0.120 C ENDBRANCH 5 8 BRANCH 1 18 ATOM 15 C LIG 1 5.523 0.538 -0.136 0.00 0.00 +0.059 A ATOM 16 C LIG 1 4.724 0.311 -1.263 0.00 0.00 +0.015 A ATOM 17 C LIG 1 3.355 0.061 -1.120 0.00 0.00 +0.009 A ATOM 18 C LIG 1 2.761 0.031 0.150 0.00 0.00 -0.018 A ATOM 19 C LIG 1 3.567 0.265 1.274 0.00 0.00 +0.009 A ATOM 20 C LIG 1 4.937 0.515 1.136 0.00 0.00 +0.015 A BRANCH 15 21 ATOM 21 C LIG 1 6.974 0.799 -0.344 0.00 0.00 +0.339 C ATOM 22 O LIG 1 7.505 0.822 -1.443 0.00 0.00 -0.245 OA BRANCH 21 24 ATOM 23 C LIG 1 9.000 1.259 0.722 0.00 0.00 +0.280 C ATOM 24 O LIG 1 7.600 1.000 0.843 0.00 0.00 -0.464 OA ENDBRANCH 21 24 ENDBRANCH 15 21 ENDBRANCH 1 18 BRANCH 6 25 ATOM 25 N LIG 1 -1.885 1.692 -0.052 0.00 0.00 -0.296 N ATOM 26 H LIG 1 -2.825 1.305 0.060 0.00 0.00 +0.154 HD BRANCH 25 27 ATOM 27 C LIG 1 -1.890 2.644 -1.106 0.00 0.00 +0.148 A ATOM 28 C LIG 1 -2.899 3.613 -1.078 0.00 0.00 +0.102 A ATOM 29 C LIG 1 -2.906 4.441 -2.193 0.00 0.00 +0.155 A ATOM 30 CL LIG 1 -4.127 5.643 -2.401 0.00 0.00 -0.060 Cl ATOM 31 N LIG 1 -1.994 4.439 -3.180 0.00 0.00 -0.222 NA ATOM 32 C LIG 1 -1.042 3.515 -3.051 0.00 0.00 +0.225 A ATOM 33 N LIG 1 -0.944 2.614 -2.066 0.00 0.00 -0.219 NA BRANCH 28 34 ATOM 34 N LIG 1 -3.937 3.575 -0.113 0.00 0.00 -0.353 N ATOM 35 H LIG 1 -4.418 4.469 -0.030 0.00 0.00 +0.143 HD ATOM 36 H LIG 1 -3.587 3.243 0.787 0.00 0.00 +0.143 HD ENDBRANCH 28 34 ENDBRANCH 25 27 ENDBRANCH 6 25 TORSDOF 7