REMARK Name = BDB009663 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.266 -1.005 -0.717 0.00 0.00 -0.280 N ATOM 2 C LIG 1 -0.753 -0.194 0.000 0.00 0.00 +0.116 C ATOM 3 C LIG 1 -1.828 -1.091 0.688 0.00 0.00 +0.064 C ATOM 4 C LIG 1 -2.209 -2.356 -0.096 0.00 0.00 +0.028 C ATOM 5 C LIG 1 -1.638 -2.463 -1.516 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -2.343 -1.541 -2.529 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -0.145 -2.101 -1.496 0.00 0.00 +0.223 C ATOM 8 O LIG 1 0.641 -2.715 -2.221 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.240 0.833 1.014 0.00 0.00 -0.026 A ATOM 10 C LIG 1 0.340 0.445 2.233 0.00 0.00 +0.007 A ATOM 11 C LIG 1 0.693 1.392 3.200 0.00 0.00 +0.020 A ATOM 12 C LIG 1 0.468 2.743 2.960 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 0.910 3.909 4.143 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -0.110 3.154 1.764 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -0.470 2.205 0.802 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -3.070 -0.325 1.123 0.00 0.00 +0.048 A ATOM 17 N LIG 1 -3.391 -0.416 2.438 0.00 0.00 -0.259 NA ATOM 18 C LIG 1 -4.479 0.250 2.881 0.00 0.00 +0.112 A ATOM 19 C LIG 1 -5.290 1.014 2.069 0.00 0.00 +0.039 A ATOM 20 C LIG 1 -4.956 1.085 0.726 0.00 0.00 +0.044 A ATOM 21 CL LIG 1 -5.925 2.020 -0.346 0.00 0.00 -0.083 Cl ATOM 22 C LIG 1 -3.843 0.412 0.234 0.00 0.00 +0.043 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 1.626 -0.479 -1.066 0.00 0.00 +0.185 C BRANCH 23 25 ATOM 24 C LIG 1 1.004 1.764 -2.254 0.00 0.00 +0.006 C ATOM 25 C LIG 1 1.640 0.389 -2.350 0.00 0.00 +0.030 C ENDBRANCH 23 25 BRANCH 23 26 ATOM 26 C LIG 1 2.603 -0.067 0.057 0.00 0.00 +0.328 C ATOM 27 O LIG 1 2.763 -0.714 1.086 0.00 0.00 -0.249 OA BRANCH 26 28 ATOM 28 O LIG 1 3.338 1.020 -0.301 0.00 0.00 -0.458 OA BRANCH 28 29 ATOM 29 C LIG 1 4.475 1.462 0.485 0.00 0.00 +0.105 C ATOM 30 C LIG 1 4.054 1.939 1.875 0.00 0.00 +0.055 C ATOM 31 C LIG 1 5.039 2.661 -0.294 0.00 0.00 +0.055 C ATOM 32 C LIG 1 5.553 0.375 0.556 0.00 0.00 +0.055 C ENDBRANCH 28 29 ENDBRANCH 26 28 ENDBRANCH 23 26 ENDBRANCH 1 23 BRANCH 5 33 ATOM 33 C LIG 1 -1.747 -3.939 -2.007 0.00 0.00 +0.136 C BRANCH 33 34 ATOM 34 C LIG 1 -3.137 -4.521 -2.011 0.00 0.00 +0.306 C ATOM 35 O LIG 1 -4.196 -3.920 -2.052 0.00 0.00 -0.251 OA BRANCH 34 36 ATOM 36 O LIG 1 -3.119 -5.868 -2.000 0.00 0.00 -0.481 OA ATOM 37 H LIG 1 -4.064 -6.126 -2.027 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 5 33 TORSDOF 10