REMARK Name = BDB009693 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.328 -0.475 0.631 0.00 0.00 -0.289 N ATOM 2 C LIG 1 0.412 -1.853 0.090 0.00 0.00 +0.114 C ATOM 3 C LIG 1 1.887 -2.289 -0.167 0.00 0.00 +0.045 C ATOM 4 C LIG 1 2.796 -1.176 -0.727 0.00 0.00 +0.026 C ATOM 5 C LIG 1 2.126 0.188 -0.983 0.00 0.00 +0.053 C ATOM 6 C LIG 1 1.323 0.179 -2.297 0.00 0.00 +0.021 C ATOM 7 C LIG 1 1.196 0.521 0.190 0.00 0.00 +0.223 C ATOM 8 O LIG 1 1.161 1.661 0.658 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.282 -2.910 0.959 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -1.312 -3.697 0.413 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -1.946 -4.675 1.183 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -1.555 -4.878 2.504 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -2.335 -6.085 3.450 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -0.534 -4.113 3.062 0.00 0.00 +0.020 A ATOM 15 C LIG 1 0.102 -3.136 2.293 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 1.993 -3.568 -0.996 0.00 0.00 -0.041 A ATOM 17 C LIG 1 1.598 -3.616 -2.342 0.00 0.00 +0.024 A ATOM 18 C LIG 1 1.687 -4.808 -3.063 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 1.187 -4.844 -4.710 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 2.168 -5.967 -2.462 0.00 0.00 +0.020 A ATOM 21 C LIG 1 2.565 -5.934 -1.127 0.00 0.00 +0.002 A ATOM 22 C LIG 1 2.478 -4.745 -0.400 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 -0.872 -0.046 1.423 0.00 0.00 +0.092 C BRANCH 23 25 ATOM 24 C LIG 1 -1.583 0.243 3.867 0.00 0.00 +0.006 C ATOM 25 C LIG 1 -0.461 0.385 2.849 0.00 0.00 +0.020 C ENDBRANCH 23 25 BRANCH 23 26 ATOM 26 C LIG 1 -1.685 1.052 0.676 0.00 0.00 +0.131 C BRANCH 26 27 ATOM 27 N LIG 1 -3.138 0.975 0.993 0.00 0.00 -0.182 NA ATOM 28 C LIG 1 -3.887 0.027 0.145 0.00 0.00 +0.131 C BRANCH 27 29 ATOM 29 S LIG 1 -3.916 2.466 1.281 0.00 0.00 +0.034 S ATOM 30 O LIG 1 -3.120 3.198 2.242 0.00 0.00 -0.158 OA ATOM 31 O LIG 1 -5.316 2.191 1.522 0.00 0.00 -0.158 OA BRANCH 29 32 ATOM 32 C LIG 1 -3.870 3.380 -0.296 0.00 0.00 +0.148 C ATOM 33 C LIG 1 -4.009 4.871 -0.141 0.00 0.00 +0.029 C ATOM 34 C LIG 1 -2.676 4.272 -0.501 0.00 0.00 +0.029 C ENDBRANCH 29 32 ENDBRANCH 27 29 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 1 23 BRANCH 5 35 ATOM 35 C LIG 1 3.265 1.249 -1.071 0.00 0.00 +0.111 C BRANCH 35 36 ATOM 36 C LIG 1 2.886 2.549 -1.763 0.00 0.00 +0.214 C ATOM 37 N LIG 1 2.242 3.459 -0.962 0.00 0.00 -0.313 N ATOM 38 H LIG 1 1.846 3.096 -0.092 0.00 0.00 +0.149 HD ATOM 39 O LIG 1 3.128 2.741 -2.950 0.00 0.00 -0.276 OA BRANCH 37 40 ATOM 40 C LIG 1 1.648 4.666 -1.500 0.00 0.00 +0.132 C BRANCH 40 41 ATOM 41 C LIG 1 2.666 5.682 -2.016 0.00 0.00 +0.174 C BRANCH 41 42 ATOM 42 O LIG 1 2.004 6.904 -2.332 0.00 0.00 -0.393 OA ATOM 43 H LIG 1 2.672 7.485 -2.736 0.00 0.00 +0.209 HD ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 37 40 ENDBRANCH 35 36 ENDBRANCH 5 35 TORSDOF 13