REMARK Name = BDB053083 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.473 0.901 0.858 0.00 0.00 -0.257 N ATOM 2 C LIG 1 -0.670 -0.006 0.812 0.00 0.00 +0.192 C ATOM 3 C LIG 1 -0.964 -0.230 2.279 0.00 0.00 +0.019 A ATOM 4 C LIG 1 -0.038 0.470 3.052 0.00 0.00 +0.045 A ATOM 5 C LIG 1 -0.052 0.453 4.434 0.00 0.00 +0.013 A ATOM 6 C LIG 1 -1.046 -0.306 5.055 0.00 0.00 +0.001 A ATOM 7 C LIG 1 -1.989 -1.017 4.290 0.00 0.00 +0.000 A ATOM 8 C LIG 1 -1.955 -0.984 2.892 0.00 0.00 +0.009 A ATOM 9 C LIG 1 0.869 1.188 2.149 0.00 0.00 +0.250 C ATOM 10 O LIG 1 1.778 1.907 2.518 0.00 0.00 -0.270 OA ENDROOT BRANCH 2 11 ATOM 11 C LIG 1 -0.330 -1.335 0.114 0.00 0.00 +0.007 A ATOM 12 C LIG 1 0.761 -2.121 0.545 0.00 0.00 +0.010 A ATOM 13 C LIG 1 1.080 -3.325 -0.088 0.00 0.00 +0.020 A ATOM 14 C LIG 1 0.311 -3.768 -1.159 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 0.706 -5.248 -1.941 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 -0.777 -3.021 -1.598 0.00 0.00 +0.020 A ATOM 17 C LIG 1 -1.096 -1.815 -0.965 0.00 0.00 +0.010 A ENDBRANCH 2 11 BRANCH 1 18 ATOM 18 C LIG 1 1.079 1.487 -0.323 0.00 0.00 +0.146 C BRANCH 18 22 ATOM 19 C LIG 1 4.231 -0.956 -1.993 0.00 0.00 +0.037 A ATOM 20 C LIG 1 4.425 -0.294 -0.776 0.00 0.00 +0.013 A ATOM 21 C LIG 1 3.405 0.498 -0.240 0.00 0.00 +0.006 A ATOM 22 C LIG 1 2.183 0.645 -0.913 0.00 0.00 -0.030 A ATOM 23 C LIG 1 2.005 -0.005 -2.143 0.00 0.00 +0.006 A ATOM 24 C LIG 1 3.022 -0.798 -2.679 0.00 0.00 +0.013 A BRANCH 19 28 ATOM 25 N LIG 1 6.229 -2.341 -1.773 0.00 0.00 -0.325 N ATOM 26 H LIG 1 6.098 -2.389 -0.774 0.00 0.00 +0.145 HD ATOM 27 H LIG 1 6.849 -3.022 -2.193 0.00 0.00 +0.145 HD ATOM 28 C LIG 1 5.282 -1.812 -2.606 0.00 0.00 +0.242 C ATOM 29 O LIG 1 5.288 -2.069 -3.803 0.00 0.00 -0.270 OA ENDBRANCH 19 28 ENDBRANCH 18 22 ENDBRANCH 1 18 BRANCH 2 30 ATOM 30 O LIG 1 -1.753 0.628 0.122 0.00 0.00 -0.347 OA BRANCH 30 31 ATOM 31 C LIG 1 -2.288 1.814 0.701 0.00 0.00 +0.172 C BRANCH 31 32 ATOM 32 C LIG 1 -3.369 2.335 -0.224 0.00 0.00 +0.017 C ATOM 33 C LIG 1 -3.490 3.835 -0.427 0.00 0.00 +0.012 C ATOM 34 C LIG 1 -2.929 2.979 -1.526 0.00 0.00 +0.012 C BRANCH 32 35 ATOM 35 C LIG 1 -4.631 1.512 -0.228 0.00 0.00 +0.165 C BRANCH 35 36 ATOM 36 O LIG 1 -5.316 1.696 1.004 0.00 0.00 -0.394 OA ATOM 37 H LIG 1 -5.552 2.638 1.055 0.00 0.00 +0.209 HD ENDBRANCH 35 36 ENDBRANCH 32 35 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 2 30 TORSDOF 9