REMARK Name = BDB011240 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.657 -1.012 0.434 0.00 0.00 +0.057 A ATOM 2 N LIG 1 0.756 0.037 0.636 0.00 0.00 -0.338 N ATOM 3 C LIG 1 -0.484 -0.522 0.732 0.00 0.00 +0.057 A ATOM 4 C LIG 1 -1.878 -0.034 0.898 0.00 0.00 +0.159 C ATOM 5 N LIG 1 -2.587 -1.352 0.957 0.00 0.00 -0.252 N ATOM 6 C LIG 1 -1.709 -2.454 0.782 0.00 0.00 +0.254 C ATOM 7 O LIG 1 -1.939 -3.651 0.769 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.400 -1.877 0.651 0.00 0.00 +0.061 A ATOM 9 C LIG 1 0.939 -2.211 0.464 0.00 0.00 +0.041 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.995 -1.460 1.188 0.00 0.00 +0.074 A ATOM 11 C LIG 1 -4.753 -0.399 1.716 0.00 0.00 +0.163 A ATOM 12 F LIG 1 -4.153 0.741 2.098 0.00 0.00 -0.202 F ATOM 13 C LIG 1 -6.133 -0.512 1.911 0.00 0.00 +0.078 A ATOM 14 CL LIG 1 -7.033 0.807 2.561 0.00 0.00 -0.081 Cl ATOM 15 C LIG 1 -6.795 -1.692 1.593 0.00 0.00 +0.023 A ATOM 16 C LIG 1 -6.068 -2.762 1.082 0.00 0.00 +0.003 A ATOM 17 C LIG 1 -4.686 -2.646 0.885 0.00 0.00 +0.026 A ENDBRANCH 5 10 BRANCH 1 21 ATOM 18 C LIG 1 5.780 -0.694 -0.101 0.00 0.00 +0.321 A ATOM 19 N LIG 1 5.019 -0.506 -1.185 0.00 0.00 -0.159 NA ATOM 20 C LIG 1 3.688 -0.616 -1.000 0.00 0.00 +0.230 A ATOM 21 C LIG 1 3.096 -0.876 0.226 0.00 0.00 +0.078 A ATOM 22 C LIG 1 3.989 -1.072 1.260 0.00 0.00 +0.131 A ATOM 23 N LIG 1 5.328 -0.976 1.132 0.00 0.00 -0.202 NA BRANCH 18 25 ATOM 24 C LIG 1 7.917 -0.823 0.832 0.00 0.00 +0.280 C ATOM 25 O LIG 1 7.133 -0.568 -0.326 0.00 0.00 -0.466 OA ENDBRANCH 18 25 BRANCH 20 26 ATOM 26 O LIG 1 2.849 -0.458 -2.091 0.00 0.00 -0.479 OA ATOM 27 C LIG 1 3.543 -0.244 -3.316 0.00 0.00 +0.279 C ENDBRANCH 20 26 ENDBRANCH 1 21 BRANCH 4 28 ATOM 28 C LIG 1 -2.326 0.835 -0.270 0.00 0.00 -0.021 A ATOM 29 C LIG 1 -2.380 0.337 -1.585 0.00 0.00 +0.007 A ATOM 30 C LIG 1 -2.778 1.156 -2.645 0.00 0.00 +0.019 A ATOM 31 C LIG 1 -3.129 2.487 -2.410 0.00 0.00 +0.052 A ATOM 32 C LIG 1 -3.080 2.996 -1.110 0.00 0.00 +0.019 A ATOM 33 C LIG 1 -2.679 2.177 -0.050 0.00 0.00 +0.007 A BRANCH 31 34 ATOM 34 C LIG 1 -3.537 3.328 -3.497 0.00 0.00 +0.099 C ATOM 35 N LIG 1 -3.864 4.012 -4.376 0.00 0.00 -0.191 NA ENDBRANCH 31 34 ENDBRANCH 4 28 BRANCH 2 36 ATOM 36 C LIG 1 1.017 1.472 0.755 0.00 0.00 +0.081 C ATOM 37 C LIG 1 2.046 1.829 1.829 0.00 0.00 +0.030 C ATOM 38 C LIG 1 1.338 2.133 -0.583 0.00 0.00 +0.030 C ENDBRANCH 2 36 TORSDOF 7