REMARK Name = BDB027112 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.472 -0.403 0.273 0.00 0.00 +0.186 C ATOM 2 O LIG 1 -0.868 0.413 -0.562 0.00 0.00 -0.290 OA ENDROOT BRANCH 1 7 ATOM 3 C LIG 1 4.458 1.657 -0.498 0.00 0.00 -0.045 A ATOM 4 C LIG 1 4.449 0.546 0.360 0.00 0.00 +0.030 A ATOM 5 C LIG 1 3.219 -0.066 0.636 0.00 0.00 +0.047 A ATOM 6 C LIG 1 2.012 0.373 0.092 0.00 0.00 +0.010 A ATOM 7 C LIG 1 0.969 -0.484 0.588 0.00 0.00 +0.044 A ATOM 8 C LIG 1 1.589 -1.408 1.414 0.00 0.00 +0.095 A ATOM 9 C LIG 1 2.044 1.487 -0.773 0.00 0.00 +0.011 A ATOM 10 N LIG 1 2.933 -1.148 1.432 0.00 0.00 -0.360 N ATOM 11 H LIG 1 3.623 -1.673 1.952 0.00 0.00 +0.165 HD ATOM 12 C LIG 1 3.262 2.115 -1.059 0.00 0.00 +0.004 A BRANCH 3 13 ATOM 13 C LIG 1 5.764 2.335 -0.840 0.00 0.00 +0.046 C BRANCH 13 14 ATOM 14 C LIG 1 6.385 1.747 -2.104 0.00 0.00 +0.125 C BRANCH 14 16 ATOM 15 O LIG 1 8.255 3.288 -1.784 0.00 0.00 -0.251 OA ATOM 16 C LIG 1 7.687 2.421 -2.427 0.00 0.00 +0.305 C BRANCH 16 17 ATOM 17 O LIG 1 8.228 1.953 -3.569 0.00 0.00 -0.481 OA ATOM 18 H LIG 1 9.058 2.464 -3.669 0.00 0.00 +0.295 HD ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 13 14 ENDBRANCH 3 13 ENDBRANCH 1 7 BRANCH 1 19 ATOM 19 C LIG 1 -1.439 -1.386 1.000 0.00 0.00 +0.156 C BRANCH 19 20 ATOM 20 C LIG 1 -1.381 -2.817 0.480 0.00 0.00 -0.023 A ATOM 21 C LIG 1 -1.151 -3.107 -0.874 0.00 0.00 +0.005 A ATOM 22 C LIG 1 -1.115 -4.429 -1.323 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -1.316 -5.477 -0.427 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -1.558 -5.206 0.917 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -1.595 -3.886 1.368 0.00 0.00 +0.005 A ENDBRANCH 19 20 BRANCH 19 26 ATOM 26 N LIG 1 -2.827 -0.869 1.125 0.00 0.00 -0.303 NA ATOM 27 H LIG 1 -3.324 -1.436 1.808 0.00 0.00 +0.123 HD BRANCH 26 28 ATOM 28 C LIG 1 -3.606 -0.845 -0.118 0.00 0.00 +0.086 C BRANCH 28 29 ATOM 29 C LIG 1 -5.002 -0.226 0.101 0.00 0.00 +0.050 C BRANCH 29 30 ATOM 30 C LIG 1 -5.084 1.223 0.536 0.00 0.00 -0.046 A ATOM 31 C LIG 1 -4.047 2.145 0.325 0.00 0.00 +0.006 A ATOM 32 C LIG 1 -4.187 3.478 0.720 0.00 0.00 +0.038 A ATOM 33 C LIG 1 -5.368 3.897 1.316 0.00 0.00 +0.123 A ATOM 34 F LIG 1 -5.501 5.176 1.692 0.00 0.00 -0.205 F ATOM 35 C LIG 1 -6.415 3.010 1.523 0.00 0.00 +0.038 A ATOM 36 C LIG 1 -6.275 1.678 1.130 0.00 0.00 +0.006 A ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 26 28 ENDBRANCH 19 26 ENDBRANCH 1 19 TORSDOF 11