REMARK Name = BDB045805 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.017 1.352 -1.462 0.00 0.00 -0.044 A ATOM 2 C LIG 1 -0.822 1.348 -2.189 0.00 0.00 +0.007 A ATOM 3 C LIG 1 0.407 1.323 -1.525 0.00 0.00 +0.046 A ATOM 4 C LIG 1 0.465 1.303 -0.130 0.00 0.00 +0.121 A ATOM 5 C LIG 1 -0.724 1.310 0.600 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -1.956 1.335 -0.063 0.00 0.00 +0.007 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 -3.347 1.362 -2.174 0.00 0.00 +0.078 C BRANCH 7 8 ATOM 8 C LIG 1 -4.076 0.010 -2.169 0.00 0.00 +0.231 C BRANCH 8 9 ATOM 9 C LIG 1 -3.326 -0.951 -3.094 0.00 0.00 +0.334 C ATOM 10 O LIG 1 -3.421 -1.039 -4.308 0.00 0.00 -0.248 OA BRANCH 9 11 ATOM 11 O LIG 1 -2.486 -1.770 -2.424 0.00 0.00 -0.479 OA ATOM 12 H LIG 1 -2.063 -2.303 -3.130 0.00 0.00 +0.295 HD ENDBRANCH 9 11 ENDBRANCH 8 9 BRANCH 8 13 ATOM 13 O LIG 1 -5.409 0.263 -2.631 0.00 0.00 -0.362 OA BRANCH 13 15 ATOM 14 C LIG 1 -7.761 0.021 -2.450 0.00 0.00 +0.037 C ATOM 15 C LIG 1 -6.414 -0.588 -2.074 0.00 0.00 +0.113 C ATOM 16 C LIG 1 -6.317 -2.015 -2.602 0.00 0.00 +0.037 C ENDBRANCH 13 15 ENDBRANCH 8 13 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 4 17 ATOM 17 O LIG 1 1.731 1.278 0.385 0.00 0.00 -0.484 OA BRANCH 17 18 ATOM 18 C LIG 1 1.857 1.246 1.811 0.00 0.00 +0.308 C BRANCH 18 19 ATOM 19 C LIG 1 3.289 1.201 2.223 0.00 0.00 +0.209 A ATOM 20 N LIG 1 3.990 0.023 2.339 0.00 0.00 -0.188 NA ATOM 21 C LIG 1 5.181 0.441 2.711 0.00 0.00 +0.259 A ATOM 22 O LIG 1 5.249 1.800 2.852 0.00 0.00 -0.333 OA ATOM 23 N LIG 1 3.986 2.303 2.535 0.00 0.00 -0.057 NA BRANCH 21 24 ATOM 24 C LIG 1 6.393 -0.320 2.991 0.00 0.00 +0.039 A ATOM 25 C LIG 1 6.374 -1.719 2.872 0.00 0.00 +0.013 A ATOM 26 C LIG 1 7.518 -2.477 3.134 0.00 0.00 +0.001 A ATOM 27 C LIG 1 8.698 -1.846 3.519 0.00 0.00 +0.000 A ATOM 28 C LIG 1 8.735 -0.458 3.642 0.00 0.00 +0.001 A ATOM 29 C LIG 1 7.591 0.300 3.380 0.00 0.00 +0.013 A ENDBRANCH 21 24 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 4 17 TORSDOF 10