REMARK Name = BDB046442 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.628 0.816 -0.245 0.00 0.00 +0.232 C ENDROOT BRANCH 1 2 ATOM 2 O LIG 1 -0.386 -0.184 -0.170 0.00 0.00 -0.492 OA BRANCH 2 4 ATOM 3 C LIG 1 -2.655 -0.782 -0.018 0.00 0.00 -0.005 A ATOM 4 C LIG 1 -1.691 0.230 -0.170 0.00 0.00 +0.124 A ATOM 5 C LIG 1 -2.108 1.555 -0.311 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -3.469 1.880 -0.291 0.00 0.00 +0.007 A ATOM 7 C LIG 1 -4.443 0.889 -0.124 0.00 0.00 -0.044 A ATOM 8 C LIG 1 -4.020 -0.441 0.008 0.00 0.00 +0.011 A BRANCH 7 9 ATOM 9 C LIG 1 -5.914 1.270 -0.112 0.00 0.00 +0.019 C ATOM 10 C LIG 1 -6.674 0.751 1.130 0.00 0.00 +0.010 C ATOM 11 C LIG 1 -7.621 -0.399 0.805 0.00 0.00 +0.032 C ATOM 12 C LIG 1 -8.653 -0.009 -0.257 0.00 0.00 +0.115 C ATOM 13 C LIG 1 -8.110 0.944 -1.327 0.00 0.00 +0.032 C ATOM 14 C LIG 1 -6.589 0.866 -1.438 0.00 0.00 +0.010 C BRANCH 12 15 ATOM 15 O LIG 1 -9.144 -1.197 -0.874 0.00 0.00 -0.392 OA ATOM 16 H LIG 1 -8.414 -1.600 -1.374 0.00 0.00 +0.210 HD ENDBRANCH 12 15 ENDBRANCH 7 9 BRANCH 3 17 ATOM 17 C LIG 1 -2.259 -2.233 0.149 0.00 0.00 +0.038 C BRANCH 17 19 ATOM 18 C LIG 1 -1.539 -4.027 1.765 0.00 0.00 +0.004 C ATOM 19 C LIG 1 -1.931 -2.566 1.605 0.00 0.00 +0.001 C ENDBRANCH 17 19 ENDBRANCH 3 17 ENDBRANCH 2 4 ENDBRANCH 1 2 BRANCH 1 20 ATOM 20 C LIG 1 1.978 0.115 -0.171 0.00 0.00 +0.082 C BRANCH 20 21 ATOM 21 C LIG 1 3.132 1.107 -0.243 0.00 0.00 +0.232 C BRANCH 21 22 ATOM 22 O LIG 1 4.350 0.368 -0.167 0.00 0.00 -0.492 OA BRANCH 22 23 ATOM 23 C LIG 1 5.518 1.079 -0.219 0.00 0.00 +0.121 A ATOM 24 C LIG 1 6.679 0.298 -0.144 0.00 0.00 +0.057 A ATOM 25 C LIG 1 7.958 0.874 -0.183 0.00 0.00 +0.026 A ATOM 26 C LIG 1 8.042 2.270 -0.293 0.00 0.00 +0.012 A ATOM 27 C LIG 1 6.890 3.057 -0.369 0.00 0.00 +0.004 A ATOM 28 C LIG 1 5.629 2.462 -0.333 0.00 0.00 +0.046 A BRANCH 25 29 ATOM 29 C LIG 1 9.183 0.063 -0.096 0.00 0.00 +0.200 A ATOM 30 C LIG 1 9.375 -1.252 -0.205 0.00 0.00 +0.240 A ATOM 31 N LIG 1 10.686 -1.483 -0.053 0.00 0.00 -0.259 N ATOM 32 H LIG 1 11.185 -2.356 -0.076 0.00 0.00 +0.175 HD ATOM 33 C LIG 1 11.322 -0.285 0.154 0.00 0.00 +0.421 A ATOM 34 O LIG 1 12.523 -0.148 0.328 0.00 0.00 -0.223 OA ATOM 35 O LIG 1 10.403 0.751 0.136 0.00 0.00 -0.404 OA BRANCH 30 36 ATOM 36 O LIG 1 8.508 -2.258 -0.435 0.00 0.00 -0.491 OA ATOM 37 H LIG 1 9.019 -3.081 -0.468 0.00 0.00 +0.294 HD ENDBRANCH 30 36 ENDBRANCH 25 29 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 1 20 TORSDOF 12