REMARK Name = BDB010875 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.185 0.518 0.194 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -0.940 -0.472 0.792 0.00 0.00 +0.114 A ATOM 3 C LIG 1 -1.242 0.055 2.039 0.00 0.00 +0.183 A ATOM 4 N LIG 1 -1.865 -0.611 3.021 0.00 0.00 -0.202 NA ATOM 5 C LIG 1 -2.195 -1.859 2.674 0.00 0.00 +0.220 A ATOM 6 N LIG 1 -2.011 -2.444 1.473 0.00 0.00 -0.221 NA ATOM 7 N LIG 1 -0.886 1.365 2.125 0.00 0.00 -0.210 NA ATOM 8 C LIG 1 -1.407 -1.746 0.481 0.00 0.00 +0.101 A ATOM 9 C LIG 1 -0.357 1.670 0.955 0.00 0.00 +0.142 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -2.854 -2.686 3.706 0.00 0.00 +0.287 A ATOM 11 O LIG 1 -3.060 -2.084 4.907 0.00 0.00 -0.385 OA ATOM 12 C LIG 1 -3.666 -3.043 5.656 0.00 0.00 +0.436 A ATOM 13 O LIG 1 -4.030 -2.925 6.812 0.00 0.00 -0.221 OA ATOM 14 N LIG 1 -3.777 -4.144 4.854 0.00 0.00 -0.208 N ATOM 15 H LIG 1 -4.189 -5.027 5.123 0.00 0.00 +0.195 HD ATOM 16 N LIG 1 -3.263 -3.918 3.617 0.00 0.00 -0.127 NA ENDBRANCH 5 10 BRANCH 8 17 ATOM 17 C LIG 1 -1.400 -2.385 -0.832 0.00 0.00 +0.004 A ATOM 18 C LIG 1 -0.925 -3.699 -0.982 0.00 0.00 +0.030 A ATOM 19 C LIG 1 -0.937 -4.324 -2.229 0.00 0.00 +0.042 A ATOM 20 CL LIG 1 -0.318 -5.921 -2.390 0.00 0.00 -0.084 Cl ATOM 21 C LIG 1 -1.442 -3.664 -3.346 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -1.950 -2.373 -3.212 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -1.936 -1.744 -1.963 0.00 0.00 +0.010 A ENDBRANCH 8 17 BRANCH 1 24 ATOM 24 C LIG 1 0.685 0.390 -0.962 0.00 0.00 +0.127 C BRANCH 24 29 ATOM 25 C LIG 1 5.481 -0.856 -0.900 0.00 0.00 +0.007 C ATOM 26 C LIG 1 4.530 -1.573 0.062 0.00 0.00 -0.014 C ATOM 27 C LIG 1 3.459 -2.378 -0.694 0.00 0.00 +0.003 C ATOM 28 C LIG 1 2.052 -1.771 -0.636 0.00 0.00 +0.005 C ATOM 29 C LIG 1 2.082 -0.245 -0.736 0.00 0.00 +0.009 C ATOM 30 C LIG 1 2.887 0.364 0.426 0.00 0.00 +0.005 C ATOM 31 C LIG 1 3.899 -0.597 1.057 0.00 0.00 +0.003 C ENDBRANCH 24 29 ENDBRANCH 1 24 BRANCH 9 32 ATOM 32 C LIG 1 -0.024 3.079 0.545 0.00 0.00 +0.183 C BRANCH 32 33 ATOM 33 C LIG 1 -0.875 3.587 -0.632 0.00 0.00 +0.029 C ATOM 34 C LIG 1 -0.458 4.995 -1.074 0.00 0.00 +0.034 C ATOM 35 C LIG 1 -1.283 5.457 -2.277 0.00 0.00 +0.160 C ATOM 36 O LIG 1 -2.545 4.795 -2.382 0.00 0.00 -0.380 OA ATOM 37 C LIG 1 -3.162 4.607 -1.115 0.00 0.00 +0.160 C ATOM 38 C LIG 1 -2.382 3.578 -0.302 0.00 0.00 +0.034 C ENDBRANCH 32 33 BRANCH 32 39 ATOM 39 O LIG 1 1.363 3.129 0.232 0.00 0.00 -0.384 OA ATOM 40 H LIG 1 1.831 3.041 1.083 0.00 0.00 +0.210 HD ENDBRANCH 32 39 ENDBRANCH 9 32 TORSDOF 7