REMARK Name = BDB020298 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.699 -1.371 1.160 0.00 0.00 +0.234 C ATOM 2 N LIG 1 0.658 -1.644 1.044 0.00 0.00 -0.286 N ATOM 3 C LIG 1 1.677 -0.715 0.490 0.00 0.00 +0.179 C ATOM 4 C LIG 1 3.038 -0.916 1.189 0.00 0.00 +0.143 C ATOM 5 N LIG 1 3.439 -2.321 1.252 0.00 0.00 -0.263 N ATOM 6 C LIG 1 4.746 -2.757 1.094 0.00 0.00 +0.408 C ATOM 7 O LIG 1 5.099 -3.915 1.289 0.00 0.00 -0.226 OA ATOM 8 C LIG 1 2.437 -3.240 1.786 0.00 0.00 +0.130 C ATOM 9 C LIG 1 1.072 -3.057 1.114 0.00 0.00 +0.127 C ATOM 10 O LIG 1 -1.516 -2.265 1.419 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 11 ATOM 11 C LIG 1 1.807 -0.853 -1.051 0.00 0.00 +0.235 C ATOM 12 N LIG 1 2.653 0.054 -1.655 0.00 0.00 -0.309 N ATOM 13 H LIG 1 3.321 0.583 -1.113 0.00 0.00 +0.149 HD ATOM 14 O LIG 1 1.142 -1.650 -1.710 0.00 0.00 -0.274 OA BRANCH 12 15 ATOM 15 C LIG 1 2.909 -0.026 -3.077 0.00 0.00 +0.146 C BRANCH 15 16 ATOM 16 C LIG 1 3.644 1.208 -3.486 0.00 0.00 +0.007 A ATOM 17 S LIG 1 5.338 1.326 -3.244 0.00 0.00 -0.100 S ATOM 18 C LIG 1 5.389 2.899 -3.910 0.00 0.00 +0.045 A ATOM 19 C LIG 1 4.144 3.333 -4.308 0.00 0.00 +0.008 A ATOM 20 C LIG 1 3.136 2.356 -4.062 0.00 0.00 +0.013 A ENDBRANCH 15 16 ENDBRANCH 12 15 ENDBRANCH 3 11 BRANCH 1 21 ATOM 21 C LIG 1 -1.211 0.094 1.015 0.00 0.00 +0.144 C BRANCH 21 25 ATOM 22 N LIG 1 -3.790 1.366 -2.085 0.00 0.00 -0.181 NA ATOM 23 C LIG 1 -3.042 0.144 -2.433 0.00 0.00 +0.109 C ATOM 24 C LIG 1 -2.454 -0.492 -1.178 0.00 0.00 +0.022 C ATOM 25 C LIG 1 -1.469 0.461 -0.469 0.00 0.00 +0.017 C ATOM 26 C LIG 1 -1.897 1.936 -0.633 0.00 0.00 +0.022 C ATOM 27 C LIG 1 -3.397 2.086 -0.860 0.00 0.00 +0.109 C BRANCH 22 28 ATOM 28 S LIG 1 -5.172 1.786 -2.925 0.00 0.00 +0.034 S ATOM 29 O LIG 1 -5.397 3.204 -2.727 0.00 0.00 -0.158 OA ATOM 30 O LIG 1 -5.042 1.258 -4.269 0.00 0.00 -0.158 OA BRANCH 28 32 ATOM 31 C LIG 1 -6.405 -0.609 -2.229 0.00 0.00 +0.033 C ATOM 32 C LIG 1 -6.529 0.905 -2.118 0.00 0.00 +0.142 C ATOM 33 C LIG 1 -6.743 1.332 -0.672 0.00 0.00 +0.033 C ENDBRANCH 28 32 ENDBRANCH 22 28 ENDBRANCH 21 25 BRANCH 21 34 ATOM 34 N LIG 1 -2.461 0.252 1.814 0.00 0.00 -0.303 NA ATOM 35 H LIG 1 -2.968 -0.635 1.697 0.00 0.00 +0.123 HD BRANCH 34 36 ATOM 36 C LIG 1 -2.201 0.431 3.256 0.00 0.00 +0.054 C ATOM 37 C LIG 1 -3.432 -0.009 4.080 0.00 0.00 +0.019 C ATOM 38 C LIG 1 -4.445 1.104 4.372 0.00 0.00 +0.002 C ATOM 39 C LIG 1 -4.408 2.227 3.347 0.00 0.00 +0.000 C ATOM 40 C LIG 1 -3.020 2.860 3.241 0.00 0.00 +0.002 C ATOM 41 C LIG 1 -1.874 1.897 3.574 0.00 0.00 +0.019 C ENDBRANCH 34 36 ENDBRANCH 21 34 ENDBRANCH 1 21 BRANCH 6 42 ATOM 42 O LIG 1 5.596 -1.731 0.695 0.00 0.00 -0.410 OA BRANCH 42 43 ATOM 43 C LIG 1 6.881 -2.175 0.372 0.00 0.00 +0.151 A ATOM 44 C LIG 1 7.186 -2.584 -0.929 0.00 0.00 +0.083 A ATOM 45 CL LIG 1 5.993 -2.587 -2.174 0.00 0.00 -0.080 Cl ATOM 46 C LIG 1 8.486 -2.986 -1.234 0.00 0.00 +0.024 A ATOM 47 C LIG 1 9.473 -2.965 -0.244 0.00 0.00 +0.002 A ATOM 48 C LIG 1 9.163 -2.538 1.050 0.00 0.00 +0.004 A ATOM 49 C LIG 1 7.865 -2.134 1.361 0.00 0.00 +0.048 A ENDBRANCH 42 43 ENDBRANCH 6 42 TORSDOF 11