REMARK Name = BDB009608 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.884 -0.074 -0.467 0.00 0.00 +0.059 C ATOM 2 C LIG 1 0.155 1.274 -0.333 0.00 0.00 +0.223 C ATOM 3 O LIG 1 0.728 2.330 -0.595 0.00 0.00 -0.275 OA ATOM 4 N LIG 1 -1.136 1.246 0.214 0.00 0.00 -0.293 N ATOM 5 C LIG 1 -2.071 0.142 -0.114 0.00 0.00 +0.114 C ATOM 6 C LIG 1 -1.393 -1.234 -0.352 0.00 0.00 +0.045 C ATOM 7 C LIG 1 -0.098 -1.055 -1.148 0.00 0.00 +0.027 C ENDROOT BRANCH 5 8 ATOM 8 C LIG 1 -3.178 -0.012 0.934 0.00 0.00 -0.026 A ATOM 9 C LIG 1 -2.877 -0.257 2.284 0.00 0.00 +0.007 A ATOM 10 C LIG 1 -3.898 -0.417 3.224 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -5.228 -0.340 2.820 0.00 0.00 +0.041 A ATOM 12 CL LIG 1 -6.486 -0.537 3.978 0.00 0.00 -0.084 Cl ATOM 13 C LIG 1 -5.547 -0.104 1.486 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -4.527 0.058 0.545 0.00 0.00 +0.007 A ENDBRANCH 5 8 BRANCH 6 15 ATOM 15 C LIG 1 -2.313 -2.239 -1.043 0.00 0.00 -0.041 A ATOM 16 C LIG 1 -2.695 -3.407 -0.361 0.00 0.00 +0.024 A ATOM 17 C LIG 1 -3.549 -4.331 -0.963 0.00 0.00 +0.041 A ATOM 18 CL LIG 1 -4.010 -5.752 -0.109 0.00 0.00 -0.084 Cl ATOM 19 C LIG 1 -4.033 -4.112 -2.250 0.00 0.00 +0.020 A ATOM 20 C LIG 1 -3.660 -2.960 -2.940 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -2.806 -2.030 -2.341 0.00 0.00 +0.004 A ENDBRANCH 6 15 BRANCH 1 22 ATOM 22 C LIG 1 1.293 -0.497 0.963 0.00 0.00 +0.136 C BRANCH 22 24 ATOM 23 O LIG 1 1.191 -2.913 1.161 0.00 0.00 -0.251 OA ATOM 24 C LIG 1 1.847 -1.891 1.051 0.00 0.00 +0.306 C BRANCH 24 25 ATOM 25 O LIG 1 3.187 -1.936 0.980 0.00 0.00 -0.481 OA ATOM 26 H LIG 1 3.403 -2.890 1.047 0.00 0.00 +0.295 HD ENDBRANCH 24 25 ENDBRANCH 22 24 ENDBRANCH 1 22 BRANCH 4 27 ATOM 27 C LIG 1 -1.737 2.563 0.471 0.00 0.00 +0.112 C BRANCH 27 28 ATOM 28 C LIG 1 -1.392 3.027 1.857 0.00 0.00 +0.006 C ATOM 29 C LIG 1 -0.149 3.836 2.132 0.00 0.00 +0.005 C ATOM 30 C LIG 1 -1.500 4.491 2.206 0.00 0.00 +0.005 C ENDBRANCH 27 28 ENDBRANCH 4 27 BRANCH 1 31 ATOM 31 C LIG 1 2.118 0.043 -1.422 0.00 0.00 +0.032 C BRANCH 31 32 ATOM 32 C LIG 1 3.331 0.858 -0.928 0.00 0.00 +0.085 C BRANCH 32 33 ATOM 33 N LIG 1 4.416 0.822 -1.932 0.00 0.00 -0.302 NA ATOM 34 C LIG 1 5.215 -0.412 -1.848 0.00 0.00 +0.084 C ATOM 35 C LIG 1 6.279 -0.166 -0.785 0.00 0.00 +0.017 C ATOM 36 C LIG 1 6.345 1.346 -0.627 0.00 0.00 +0.017 C ATOM 37 C LIG 1 5.403 1.888 -1.690 0.00 0.00 +0.084 C ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 1 31 TORSDOF 10