REMARK Name = BDB055995 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.762 -1.467 1.665 0.00 0.00 +0.094 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.764 -0.382 2.665 0.00 0.00 -0.324 NA ATOM 3 H LIG 1 -0.068 0.320 2.412 0.00 0.00 +0.119 HD ATOM 4 H LIG 1 -1.652 0.118 2.548 0.00 0.00 +0.119 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 0.567 -2.277 1.672 0.00 0.00 +0.133 C BRANCH 5 6 ATOM 6 O LIG 1 0.397 -3.440 0.856 0.00 0.00 -0.390 OA ATOM 7 H LIG 1 -0.188 -4.047 1.346 0.00 0.00 +0.210 HD ENDBRANCH 5 6 BRANCH 5 8 ATOM 8 C LIG 1 1.797 -1.504 1.166 0.00 0.00 +0.045 C BRANCH 8 9 ATOM 9 C LIG 1 3.139 -2.180 1.527 0.00 0.00 +0.078 C BRANCH 9 10 ATOM 10 C LIG 1 4.314 -1.202 1.394 0.00 0.00 +0.220 C ATOM 11 N LIG 1 4.413 -0.593 0.157 0.00 0.00 -0.285 N ATOM 12 H LIG 1 3.727 -0.855 -0.537 0.00 0.00 +0.155 HD ATOM 13 O LIG 1 5.078 -1.037 2.342 0.00 0.00 -0.275 OA BRANCH 11 14 ATOM 14 C LIG 1 5.374 0.348 -0.267 0.00 0.00 +0.034 A ATOM 15 C LIG 1 5.276 0.810 -1.586 0.00 0.00 +0.027 A ATOM 16 C LIG 1 6.186 1.748 -2.092 0.00 0.00 +0.047 A ATOM 17 C LIG 1 7.209 2.236 -1.283 0.00 0.00 +0.120 A ATOM 18 C LIG 1 7.308 1.776 0.031 0.00 0.00 +0.047 A ATOM 19 C LIG 1 6.399 0.840 0.538 0.00 0.00 +0.027 A BRANCH 17 20 ATOM 20 O LIG 1 8.160 3.147 -1.646 0.00 0.00 -0.495 OA ATOM 21 C LIG 1 8.097 3.649 -2.975 0.00 0.00 +0.277 C ENDBRANCH 17 20 ENDBRANCH 11 14 ENDBRANCH 9 10 BRANCH 9 23 ATOM 22 C LIG 1 3.354 -3.567 -0.672 0.00 0.00 +0.004 C ATOM 23 C LIG 1 3.452 -3.526 0.847 0.00 0.00 +0.009 C ENDBRANCH 9 23 ENDBRANCH 8 9 ENDBRANCH 5 8 ENDBRANCH 1 5 BRANCH 1 24 ATOM 24 C LIG 1 -1.130 -0.918 0.254 0.00 0.00 +0.106 C BRANCH 24 25 ATOM 25 N LIG 1 -2.374 -0.116 0.233 0.00 0.00 -0.286 NA ATOM 26 C LIG 1 -3.679 -0.846 0.234 0.00 0.00 +0.033 C ATOM 27 C LIG 1 -3.613 -2.330 -0.191 0.00 0.00 +0.029 C ATOM 28 C LIG 1 -4.224 -0.777 1.679 0.00 0.00 +0.029 C ATOM 29 C LIG 1 -4.751 -0.175 -0.704 0.00 0.00 +0.135 C ATOM 30 N LIG 1 -4.724 1.281 -0.646 0.00 0.00 -0.267 N ATOM 31 C LIG 1 -3.469 1.896 -0.729 0.00 0.00 +0.234 C ATOM 32 O LIG 1 -3.271 3.109 -0.789 0.00 0.00 -0.274 OA ATOM 33 C LIG 1 -2.303 0.907 -0.834 0.00 0.00 +0.181 C BRANCH 30 34 ATOM 34 C LIG 1 -5.936 2.035 -0.526 0.00 0.00 +0.055 A ATOM 35 C LIG 1 -7.140 1.714 -1.187 0.00 0.00 +0.062 A ATOM 36 CL LIG 1 -7.269 0.490 -2.408 0.00 0.00 -0.082 Cl ATOM 37 C LIG 1 -8.302 2.471 -0.965 0.00 0.00 +0.022 A ATOM 38 C LIG 1 -8.283 3.560 -0.097 0.00 0.00 +0.002 A ATOM 39 C LIG 1 -7.100 3.906 0.543 0.00 0.00 +0.002 A ATOM 40 C LIG 1 -5.941 3.154 0.327 0.00 0.00 +0.025 A ENDBRANCH 30 34 ENDBRANCH 24 25 ENDBRANCH 1 24 TORSDOF 12