REMARK Name = BDB012357 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.415 -0.221 0.774 0.00 0.00 +0.220 A ATOM 2 N LIG 1 2.792 -0.458 0.748 0.00 0.00 -0.182 N ATOM 3 N LIG 1 3.077 -1.769 1.024 0.00 0.00 -0.170 NA ATOM 4 C LIG 1 1.888 -2.343 1.192 0.00 0.00 +0.138 A ATOM 5 C LIG 1 0.828 -1.441 1.050 0.00 0.00 +0.088 A ENDROOT BRANCH 2 6 ATOM 6 C LIG 1 3.848 0.477 0.473 0.00 0.00 +0.158 A ATOM 7 N LIG 1 3.537 1.769 0.179 0.00 0.00 -0.236 NA ATOM 8 C LIG 1 4.547 2.625 -0.076 0.00 0.00 +0.114 A ATOM 9 C LIG 1 5.878 2.263 -0.058 0.00 0.00 +0.035 A ATOM 10 C LIG 1 6.189 0.938 0.241 0.00 0.00 +0.064 A ATOM 11 C LIG 1 5.165 0.027 0.511 0.00 0.00 +0.063 A BRANCH 10 12 ATOM 12 C LIG 1 7.617 0.546 0.260 0.00 0.00 +0.337 C ATOM 13 O LIG 1 8.556 1.286 0.033 0.00 0.00 -0.245 OA BRANCH 12 14 ATOM 14 O LIG 1 7.800 -0.749 0.561 0.00 0.00 -0.477 OA ATOM 15 H LIG 1 8.772 -0.869 0.539 0.00 0.00 +0.295 HD ENDBRANCH 12 14 ENDBRANCH 10 12 ENDBRANCH 2 6 BRANCH 1 16 ATOM 16 O LIG 1 0.912 1.000 0.548 0.00 0.00 -0.471 OA BRANCH 16 17 ATOM 17 C LIG 1 -0.512 1.132 0.519 0.00 0.00 +0.270 C BRANCH 17 19 ATOM 18 C LIG 1 -2.316 -0.007 -0.868 0.00 0.00 +0.129 A ATOM 19 C LIG 1 -1.104 0.697 -0.805 0.00 0.00 +0.031 A ATOM 20 C LIG 1 -0.460 1.045 -2.005 0.00 0.00 +0.012 A ATOM 21 C LIG 1 -0.993 0.663 -3.237 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -2.174 -0.071 -3.277 0.00 0.00 +0.044 A ATOM 23 CL LIG 1 -2.823 -0.563 -4.794 0.00 0.00 -0.083 Cl ATOM 24 C LIG 1 -2.836 -0.415 -2.100 0.00 0.00 +0.066 A BRANCH 18 25 ATOM 25 O LIG 1 -2.918 -0.353 0.314 0.00 0.00 -0.489 OA BRANCH 25 26 ATOM 26 C LIG 1 -4.314 -0.008 0.405 0.00 0.00 +0.170 C ATOM 27 C LIG 1 -4.450 0.958 1.580 0.00 0.00 +0.052 C BRANCH 26 29 ATOM 28 C LIG 1 -6.606 -1.111 0.656 0.00 0.00 +0.007 C ATOM 29 C LIG 1 -5.099 -1.308 0.625 0.00 0.00 +0.041 C ENDBRANCH 26 29 ENDBRANCH 25 26 ENDBRANCH 18 25 ENDBRANCH 17 19 ENDBRANCH 16 17 ENDBRANCH 1 16 TORSDOF 9