REMARK Name = BDB008635 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.926 -0.063 -1.093 0.00 0.00 +0.162 A ATOM 2 C LIG 1 2.000 0.857 -0.046 0.00 0.00 +0.162 A ATOM 3 C LIG 1 0.860 1.543 0.364 0.00 0.00 +0.050 A ATOM 4 C LIG 1 -0.349 1.334 -0.305 0.00 0.00 +0.009 A ATOM 5 C LIG 1 -0.440 0.428 -1.382 0.00 0.00 -0.024 A ATOM 6 C LIG 1 0.722 -0.253 -1.778 0.00 0.00 +0.055 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -1.799 0.225 -2.053 0.00 0.00 +0.104 C ATOM 8 C LIG 1 -1.784 -0.511 -3.400 0.00 0.00 +0.033 C BRANCH 7 9 ATOM 9 N LIG 1 -2.817 -0.364 -1.152 0.00 0.00 -0.289 N ATOM 10 C LIG 1 -4.121 0.149 -1.240 0.00 0.00 +0.246 C ATOM 11 O LIG 1 -4.439 0.969 -2.111 0.00 0.00 -0.273 OA BRANCH 10 12 ATOM 12 C LIG 1 -5.150 -0.324 -0.191 0.00 0.00 +0.217 C ATOM 13 O LIG 1 -5.662 -1.620 -0.538 0.00 0.00 -0.365 OA ATOM 14 C LIG 1 -7.047 -1.797 -0.221 0.00 0.00 +0.176 C ATOM 15 C LIG 1 -7.458 -1.058 1.060 0.00 0.00 +0.109 C ATOM 16 N LIG 1 -7.259 0.399 0.983 0.00 0.00 -0.311 NA ATOM 17 H LIG 1 -8.142 0.859 0.749 0.00 0.00 +0.122 HD ATOM 18 C LIG 1 -6.273 0.731 -0.068 0.00 0.00 +0.122 C ENDBRANCH 10 12 BRANCH 9 19 ATOM 19 C LIG 1 -2.413 -1.329 -0.150 0.00 0.00 +0.077 C ATOM 20 C LIG 1 -1.484 -2.488 -0.418 0.00 0.00 +0.024 C ATOM 21 C LIG 1 -2.932 -2.745 -0.163 0.00 0.00 +0.024 C ENDBRANCH 9 19 ENDBRANCH 7 9 ENDBRANCH 5 7 BRANCH 1 22 ATOM 22 O LIG 1 3.062 -0.719 -1.490 0.00 0.00 -0.488 OA BRANCH 22 23 ATOM 23 C LIG 1 3.012 -2.124 -1.201 0.00 0.00 +0.231 C BRANCH 23 24 ATOM 24 C LIG 1 3.511 -2.421 0.215 0.00 0.00 +0.069 C BRANCH 24 25 ATOM 25 C LIG 1 4.973 -2.043 0.405 0.00 0.00 +0.163 C BRANCH 25 27 ATOM 26 C LIG 1 7.167 -2.659 -0.206 0.00 0.00 +0.193 C ATOM 27 O LIG 1 5.779 -2.933 -0.366 0.00 0.00 -0.383 OA ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 1 22 BRANCH 2 28 ATOM 28 O LIG 1 3.176 1.020 0.636 0.00 0.00 -0.484 OA BRANCH 28 29 ATOM 29 C LIG 1 3.823 2.247 0.270 0.00 0.00 +0.264 C BRANCH 29 30 ATOM 30 C LIG 1 3.816 3.203 1.442 0.00 0.00 -0.010 A ATOM 31 C LIG 1 3.382 4.527 1.285 0.00 0.00 +0.007 A ATOM 32 C LIG 1 3.376 5.405 2.371 0.00 0.00 +0.000 A ATOM 33 C LIG 1 3.810 4.972 3.623 0.00 0.00 +0.000 A ATOM 34 C LIG 1 4.253 3.661 3.790 0.00 0.00 +0.000 A ATOM 35 C LIG 1 4.259 2.781 2.704 0.00 0.00 +0.007 A ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 2 28 TORSDOF 12