REMARK Name = BDB050299 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 0.267 -4.463 0.971 0.00 0.00 -0.050 S ENDROOT BRANCH 1 6 ATOM 2 C LIG 1 -3.206 -0.421 0.286 0.00 0.00 +0.055 A ATOM 3 C LIG 1 -3.952 -1.552 -0.038 0.00 0.00 +0.024 A ATOM 4 C LIG 1 -3.365 -2.826 0.038 0.00 0.00 +0.002 A ATOM 5 C LIG 1 -2.014 -2.933 0.445 0.00 0.00 +0.085 A ATOM 6 C LIG 1 -1.449 -4.221 0.489 0.00 0.00 +0.045 A ATOM 7 C LIG 1 -2.201 -5.360 0.161 0.00 0.00 +0.018 A ATOM 8 C LIG 1 -3.528 -5.235 -0.230 0.00 0.00 +0.002 A ATOM 9 N LIG 1 -1.303 -1.823 0.760 0.00 0.00 -0.253 NA ATOM 10 C LIG 1 -4.107 -3.972 -0.295 0.00 0.00 +0.010 A ATOM 11 C LIG 1 -1.891 -0.607 0.664 0.00 0.00 +0.124 A BRANCH 2 13 ATOM 12 O LIG 1 -2.980 1.902 0.033 0.00 0.00 -0.270 OA ATOM 13 C LIG 1 -3.739 0.957 0.211 0.00 0.00 +0.246 C ATOM 14 N LIG 1 -5.100 1.100 0.376 0.00 0.00 -0.307 N ATOM 15 H LIG 1 -5.629 0.338 0.778 0.00 0.00 +0.149 HD BRANCH 14 16 ATOM 16 C LIG 1 -5.689 2.418 0.431 0.00 0.00 +0.141 C BRANCH 16 17 ATOM 17 C LIG 1 -7.184 2.333 0.410 0.00 0.00 -0.012 A ATOM 18 C LIG 1 -7.874 2.212 -0.792 0.00 0.00 +0.115 A ATOM 19 N LIG 1 -9.217 2.096 -0.887 0.00 0.00 -0.263 NA ATOM 20 C LIG 1 -9.912 2.105 0.271 0.00 0.00 +0.111 A ATOM 21 C LIG 1 -9.323 2.214 1.519 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -7.937 2.325 1.588 0.00 0.00 +0.008 A ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 2 13 ENDBRANCH 1 6 BRANCH 1 23 ATOM 23 S LIG 1 1.208 -4.533 -0.862 0.00 0.00 -0.050 S BRANCH 23 24 ATOM 24 C LIG 1 1.337 -2.785 -1.271 0.00 0.00 +0.045 A ATOM 25 C LIG 1 2.281 -1.945 -0.652 0.00 0.00 +0.085 A ATOM 26 C LIG 1 2.270 -0.576 -1.014 0.00 0.00 +0.002 A ATOM 27 C LIG 1 3.188 0.295 -0.405 0.00 0.00 +0.024 A ATOM 28 C LIG 1 4.100 -0.193 0.529 0.00 0.00 +0.055 A ATOM 29 C LIG 1 4.042 -1.540 0.833 0.00 0.00 +0.124 A ATOM 30 C LIG 1 1.357 -0.090 -1.966 0.00 0.00 +0.010 A ATOM 31 C LIG 1 0.451 -0.946 -2.582 0.00 0.00 +0.002 A ATOM 32 N LIG 1 3.174 -2.407 0.257 0.00 0.00 -0.253 NA ATOM 33 C LIG 1 0.443 -2.292 -2.239 0.00 0.00 +0.018 A BRANCH 28 34 ATOM 34 C LIG 1 5.102 0.652 1.220 0.00 0.00 +0.246 C ATOM 35 N LIG 1 5.472 1.820 0.586 0.00 0.00 -0.307 N ATOM 36 H LIG 1 5.226 1.954 -0.385 0.00 0.00 +0.149 HD ATOM 37 O LIG 1 5.580 0.284 2.287 0.00 0.00 -0.270 OA BRANCH 35 38 ATOM 38 C LIG 1 6.527 2.661 1.111 0.00 0.00 +0.141 C BRANCH 38 39 ATOM 39 C LIG 1 7.826 2.404 0.406 0.00 0.00 -0.012 A ATOM 40 C LIG 1 8.312 3.283 -0.556 0.00 0.00 +0.115 A ATOM 41 N LIG 1 9.464 3.100 -1.241 0.00 0.00 -0.263 NA ATOM 42 C LIG 1 10.171 1.986 -0.952 0.00 0.00 +0.111 A ATOM 43 C LIG 1 9.778 1.047 -0.014 0.00 0.00 +0.020 A ATOM 44 C LIG 1 8.587 1.261 0.673 0.00 0.00 +0.008 A ENDBRANCH 38 39 ENDBRANCH 35 38 ENDBRANCH 28 34 ENDBRANCH 23 24 ENDBRANCH 1 23 TORSDOF 9