REMARK Name = BDB005420 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.385 0.135 0.962 0.00 0.00 +0.149 A ATOM 2 N LIG 1 0.511 -0.280 -0.049 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -0.733 -0.156 0.484 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -2.144 -0.350 0.088 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -2.816 0.025 1.382 0.00 0.00 -0.248 N ATOM 6 C LIG 1 -1.879 0.449 2.372 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -2.082 0.836 3.512 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.587 0.304 1.749 0.00 0.00 +0.150 A ATOM 9 N LIG 1 0.713 0.514 2.049 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -4.203 -0.035 1.568 0.00 0.00 +0.104 A ATOM 11 C LIG 1 -5.074 -0.875 0.628 0.00 0.00 +0.273 A ATOM 12 O LIG 1 -4.571 -1.632 -0.201 0.00 0.00 -0.266 OA ATOM 13 N LIG 1 -6.459 -0.767 0.786 0.00 0.00 -0.315 N ATOM 14 C LIG 1 -7.330 -1.531 -0.094 0.00 0.00 +0.152 C ATOM 15 C LIG 1 -7.030 -0.067 1.832 0.00 0.00 +0.108 A ATOM 16 C LIG 1 -6.274 0.595 2.712 0.00 0.00 +0.059 A ATOM 17 CL LIG 1 -6.986 1.460 4.018 0.00 0.00 -0.082 Cl ATOM 18 C LIG 1 -4.842 0.618 2.559 0.00 0.00 +0.050 A ENDBRANCH 5 10 BRANCH 4 19 ATOM 19 C LIG 1 -2.538 0.557 -1.071 0.00 0.00 -0.021 A ATOM 20 C LIG 1 -2.483 1.960 -0.969 0.00 0.00 +0.007 A ATOM 21 C LIG 1 -2.830 2.769 -2.053 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -3.236 2.187 -3.251 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 -3.663 3.183 -4.586 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 -3.299 0.802 -3.373 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -2.950 -0.008 -2.290 0.00 0.00 +0.007 A ENDBRANCH 4 19 BRANCH 1 27 ATOM 26 C LIG 1 3.686 -0.855 1.069 0.00 0.00 +0.230 A ATOM 27 C LIG 1 2.833 0.208 0.866 0.00 0.00 +0.097 A ATOM 28 C LIG 1 3.474 1.399 0.633 0.00 0.00 +0.131 A ATOM 29 N LIG 1 4.814 1.529 0.530 0.00 0.00 -0.222 NA ATOM 30 C LIG 1 5.568 0.430 0.705 0.00 0.00 +0.220 A ATOM 31 N LIG 1 5.030 -0.771 0.969 0.00 0.00 -0.179 NA BRANCH 30 32 ATOM 32 N LIG 1 6.955 0.545 0.628 0.00 0.00 -0.306 N ATOM 33 C LIG 1 7.432 1.734 -0.058 0.00 0.00 +0.132 C ATOM 34 C LIG 1 7.657 -0.699 0.360 0.00 0.00 +0.132 C ENDBRANCH 30 32 BRANCH 26 36 ATOM 35 C LIG 1 4.066 -3.058 1.776 0.00 0.00 +0.279 C ATOM 36 O LIG 1 3.119 -2.089 1.341 0.00 0.00 -0.479 OA ENDBRANCH 26 36 ENDBRANCH 1 27 BRANCH 2 37 ATOM 37 C LIG 1 0.793 -0.681 -1.423 0.00 0.00 +0.083 C ATOM 38 C LIG 1 1.327 0.472 -2.271 0.00 0.00 +0.030 C ATOM 39 C LIG 1 1.661 -1.930 -1.548 0.00 0.00 +0.030 C ENDBRANCH 2 37 TORSDOF 6