REMARK Name = BDB012500 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.907 -1.946 -2.964 0.00 0.00 +0.046 C ATOM 2 C LIG 1 3.408 -1.362 -1.696 0.00 0.00 -0.020 A ATOM 3 C LIG 1 2.075 -1.081 -1.362 0.00 0.00 +0.063 A ATOM 4 C LIG 1 0.738 -1.162 -1.888 0.00 0.00 +0.254 C ATOM 5 N LIG 1 -0.116 -0.654 -0.861 0.00 0.00 -0.253 N ATOM 6 C LIG 1 0.672 -0.233 0.352 0.00 0.00 +0.159 C ATOM 7 O LIG 1 0.466 -1.607 -2.991 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 2.041 -0.557 -0.105 0.00 0.00 +0.057 A ATOM 9 N LIG 1 3.300 -0.484 0.390 0.00 0.00 -0.346 N ATOM 10 C LIG 1 4.152 -0.976 -0.584 0.00 0.00 +0.090 A ENDROOT BRANCH 5 11 ATOM 11 C LIG 1 -1.512 -0.616 -0.909 0.00 0.00 +0.055 A ATOM 12 C LIG 1 -2.273 -0.356 0.176 0.00 0.00 +0.118 A ATOM 13 N LIG 1 -3.660 -0.326 0.069 0.00 0.00 -0.285 N ATOM 14 C LIG 1 -4.347 -0.555 -1.107 0.00 0.00 +0.164 A ATOM 15 N LIG 1 -5.641 -0.464 -0.885 0.00 0.00 -0.129 NA ATOM 16 N LIG 1 -5.822 -0.169 0.445 0.00 0.00 -0.134 NA ATOM 17 C LIG 1 -3.588 -0.828 -2.286 0.00 0.00 -0.004 A ATOM 18 C LIG 1 -4.240 -1.074 -3.622 0.00 0.00 +0.047 C ATOM 19 C LIG 1 -4.636 -0.084 1.013 0.00 0.00 +0.135 A ATOM 20 C LIG 1 -4.365 0.225 2.434 0.00 0.00 +0.088 C ATOM 21 C LIG 1 -2.236 -0.849 -2.169 0.00 0.00 +0.032 A ENDBRANCH 5 11 BRANCH 6 22 ATOM 22 C LIG 1 0.508 1.233 0.720 0.00 0.00 -0.021 A ATOM 23 C LIG 1 0.592 2.250 -0.247 0.00 0.00 +0.007 A ATOM 24 C LIG 1 0.448 3.592 0.114 0.00 0.00 +0.020 A ATOM 25 C LIG 1 0.223 3.930 1.445 0.00 0.00 +0.041 A ATOM 26 CL LIG 1 0.049 5.582 1.892 0.00 0.00 -0.084 Cl ATOM 27 C LIG 1 0.142 2.939 2.420 0.00 0.00 +0.020 A ATOM 28 C LIG 1 0.286 1.596 2.061 0.00 0.00 +0.007 A ENDBRANCH 6 22 BRANCH 9 29 ATOM 29 C LIG 1 3.732 0.077 1.658 0.00 0.00 +0.149 C BRANCH 29 30 ATOM 30 C LIG 1 3.324 -0.755 2.870 0.00 0.00 +0.177 C BRANCH 30 31 ATOM 31 O LIG 1 3.982 -2.016 2.912 0.00 0.00 -0.393 OA ATOM 32 H LIG 1 4.942 -1.869 2.848 0.00 0.00 +0.209 HD ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 9 29 TORSDOF 5