REMARK Name = BDB020403 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.115 -2.022 -0.345 0.00 0.00 +0.233 C ATOM 2 N LIG 1 -0.243 -1.989 -0.637 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -1.007 -0.797 -1.088 0.00 0.00 +0.179 C ATOM 4 C LIG 1 -2.144 -1.194 -2.054 0.00 0.00 +0.141 C ATOM 5 N LIG 1 -2.973 -2.276 -1.508 0.00 0.00 -0.282 N ATOM 6 C LIG 1 -2.220 -3.470 -1.105 0.00 0.00 +0.128 C ATOM 7 C LIG 1 -1.070 -3.108 -0.153 0.00 0.00 +0.127 C ATOM 8 O LIG 1 1.638 -3.022 0.166 0.00 0.00 -0.274 OA ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 -4.311 -2.316 -1.789 0.00 0.00 +0.282 C ATOM 10 O LIG 1 -4.962 -3.414 -1.331 0.00 0.00 -0.455 OA ATOM 11 C LIG 1 -6.262 -3.353 -1.909 0.00 0.00 +0.231 C ATOM 12 C LIG 1 -6.382 -1.899 -2.351 0.00 0.00 +0.152 C ATOM 13 C LIG 1 -7.053 -1.745 -3.706 0.00 0.00 +0.037 C ATOM 14 N LIG 1 -4.991 -1.415 -2.425 0.00 0.00 -0.230 NA BRANCH 11 15 ATOM 15 C LIG 1 -7.313 -3.774 -0.907 0.00 0.00 -0.005 A ATOM 16 C LIG 1 -7.282 -3.308 0.418 0.00 0.00 +0.007 A ATOM 17 C LIG 1 -8.267 -3.690 1.331 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -9.298 -4.536 0.930 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -9.341 -5.009 -0.381 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -8.355 -4.631 -1.295 0.00 0.00 +0.007 A ENDBRANCH 11 15 ENDBRANCH 5 9 BRANCH 3 21 ATOM 21 C LIG 1 -1.579 0.042 0.083 0.00 0.00 +0.235 C ATOM 22 N LIG 1 -2.053 1.287 -0.284 0.00 0.00 -0.309 N ATOM 23 H LIG 1 -1.842 1.666 -1.198 0.00 0.00 +0.149 HD ATOM 24 O LIG 1 -1.608 -0.349 1.247 0.00 0.00 -0.274 OA BRANCH 22 25 ATOM 25 C LIG 1 -2.602 2.205 0.689 0.00 0.00 +0.146 C BRANCH 25 26 ATOM 26 C LIG 1 -1.512 3.110 1.165 0.00 0.00 +0.008 A ATOM 27 S LIG 1 -1.177 4.574 0.354 0.00 0.00 -0.092 S ATOM 28 C LIG 1 0.086 4.991 1.448 0.00 0.00 +0.023 A ATOM 29 C LIG 1 0.248 4.017 2.434 0.00 0.00 +0.008 A ATOM 30 C LIG 1 1.247 4.216 3.400 0.00 0.00 +0.119 A ATOM 31 N LIG 1 2.037 5.316 3.377 0.00 0.00 -0.263 NA ATOM 32 C LIG 1 1.841 6.237 2.416 0.00 0.00 +0.112 A ATOM 33 C LIG 1 0.887 6.140 1.421 0.00 0.00 +0.035 A ATOM 34 C LIG 1 -0.685 2.941 2.257 0.00 0.00 +0.022 A ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 3 21 BRANCH 1 35 ATOM 35 C LIG 1 2.000 -0.791 -0.685 0.00 0.00 +0.141 C BRANCH 35 36 ATOM 36 N LIG 1 3.371 -1.238 -1.039 0.00 0.00 -0.303 NA ATOM 37 H LIG 1 3.637 -1.913 -0.312 0.00 0.00 +0.123 HD BRANCH 36 39 ATOM 38 C LIG 1 4.813 -2.635 -2.406 0.00 0.00 +0.023 C ATOM 39 C LIG 1 3.468 -1.905 -2.345 0.00 0.00 +0.048 C ATOM 40 C LIG 1 3.381 -0.901 -3.496 0.00 0.00 +0.023 C ENDBRANCH 36 39 ENDBRANCH 35 36 BRANCH 35 41 ATOM 41 C LIG 1 2.051 0.125 0.550 0.00 0.00 +0.028 C BRANCH 41 42 ATOM 42 C LIG 1 2.397 1.586 0.244 0.00 0.00 +0.003 C BRANCH 42 43 ATOM 43 C LIG 1 3.817 1.878 -0.249 0.00 0.00 +0.015 C BRANCH 43 44 ATOM 44 C LIG 1 4.954 1.408 0.672 0.00 0.00 +0.084 C BRANCH 44 45 ATOM 45 N LIG 1 4.824 1.798 2.084 0.00 0.00 -0.302 NA ATOM 46 C LIG 1 5.857 1.166 2.920 0.00 0.00 +0.084 C ATOM 47 C LIG 1 7.251 1.780 2.757 0.00 0.00 +0.015 C ATOM 48 C LIG 1 7.220 3.288 2.977 0.00 0.00 +0.002 C ATOM 49 C LIG 1 6.136 3.942 2.126 0.00 0.00 +0.015 C ATOM 50 C LIG 1 4.788 3.247 2.319 0.00 0.00 +0.084 C ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 35 41 ENDBRANCH 1 35 TORSDOF 13