REMARK Name = BDB061597 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.849 0.637 -1.900 0.00 0.00 +0.190 A ATOM 2 N LIG 1 0.870 0.219 -1.091 0.00 0.00 -0.221 NA ATOM 3 C LIG 1 -0.364 0.750 -1.268 0.00 0.00 +0.094 A ATOM 4 C LIG 1 -0.628 1.712 -2.229 0.00 0.00 +0.110 A ATOM 5 C LIG 1 0.457 2.094 -3.000 0.00 0.00 +0.126 A ATOM 6 N LIG 1 1.687 1.549 -2.862 0.00 0.00 -0.214 NA ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -1.372 0.211 -0.338 0.00 0.00 +0.002 A ATOM 8 C LIG 1 -2.509 -0.476 -0.798 0.00 0.00 +0.013 A ATOM 9 C LIG 1 -3.455 -0.982 0.099 0.00 0.00 +0.047 A ATOM 10 C LIG 1 -3.280 -0.801 1.471 0.00 0.00 +0.128 A ATOM 11 C LIG 1 -2.141 -0.158 1.949 0.00 0.00 +0.047 A ATOM 12 C LIG 1 -1.196 0.347 1.051 0.00 0.00 +0.013 A BRANCH 10 13 ATOM 13 O LIG 1 -4.154 -1.300 2.409 0.00 0.00 -0.456 OA BRANCH 13 14 ATOM 14 C LIG 1 -5.499 -1.099 2.194 0.00 0.00 +0.128 A ATOM 15 C LIG 1 -6.344 -2.187 2.417 0.00 0.00 +0.046 A ATOM 16 C LIG 1 -7.721 -2.045 2.247 0.00 0.00 +0.004 A ATOM 17 C LIG 1 -8.253 -0.811 1.869 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -7.410 0.282 1.669 0.00 0.00 +0.004 A ATOM 19 C LIG 1 -6.032 0.143 1.839 0.00 0.00 +0.046 A ENDBRANCH 13 14 ENDBRANCH 10 13 ENDBRANCH 3 7 BRANCH 4 20 ATOM 20 C LIG 1 -1.926 2.280 -2.397 0.00 0.00 +0.104 C ATOM 21 N LIG 1 -2.991 2.715 -2.551 0.00 0.00 -0.191 NA ENDBRANCH 4 20 BRANCH 1 22 ATOM 22 S LIG 1 3.473 -0.050 -1.724 0.00 0.00 -0.081 S BRANCH 22 23 ATOM 23 C LIG 1 3.221 -1.087 -0.252 0.00 0.00 +0.112 C BRANCH 23 28 ATOM 24 C LIG 1 8.144 -3.791 1.305 0.00 0.00 +0.044 C ATOM 25 C LIG 1 6.888 -3.088 0.883 0.00 0.00 -0.050 A ATOM 26 C LIG 1 6.589 -1.817 1.386 0.00 0.00 +0.003 A ATOM 27 C LIG 1 5.407 -1.170 1.018 0.00 0.00 +0.005 A ATOM 28 C LIG 1 4.495 -1.788 0.151 0.00 0.00 -0.037 A ATOM 29 C LIG 1 4.797 -3.062 -0.349 0.00 0.00 +0.005 A ATOM 30 C LIG 1 5.979 -3.710 0.021 0.00 0.00 +0.003 A ENDBRANCH 23 28 ENDBRANCH 22 23 ENDBRANCH 1 22 BRANCH 5 31 ATOM 31 S LIG 1 0.349 3.323 -4.294 0.00 0.00 -0.042 S BRANCH 31 32 ATOM 32 C LIG 1 0.464 4.756 -3.289 0.00 0.00 +0.141 A ATOM 33 S LIG 1 0.840 6.296 -3.949 0.00 0.00 -0.069 S ATOM 34 C LIG 1 0.704 6.985 -2.385 0.00 0.00 +0.067 A ATOM 35 C LIG 1 0.377 6.005 -1.474 0.00 0.00 +0.120 A ATOM 36 N LIG 1 0.237 4.731 -1.992 0.00 0.00 -0.241 NA ENDBRANCH 31 32 ENDBRANCH 5 31 TORSDOF 9