REMARK Name = BDB052188 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.718 -2.194 -0.584 0.00 0.00 -0.027 A ATOM 2 C LIG 1 -0.411 -1.745 -0.321 0.00 0.00 +0.050 A ATOM 3 C LIG 1 0.634 -2.657 -0.165 0.00 0.00 +0.121 A ATOM 4 C LIG 1 0.371 -4.024 -0.281 0.00 0.00 +0.045 A ATOM 5 C LIG 1 -0.920 -4.481 -0.543 0.00 0.00 +0.004 A ATOM 6 C LIG 1 -1.963 -3.569 -0.692 0.00 0.00 +0.005 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 -2.849 -1.205 -0.732 0.00 0.00 +0.147 C BRANCH 7 9 ATOM 8 C LIG 1 -5.000 -0.500 0.254 0.00 0.00 +0.409 C ATOM 9 N LIG 1 -3.778 -1.159 0.398 0.00 0.00 -0.252 N ATOM 10 O LIG 1 -5.708 -0.191 1.208 0.00 0.00 -0.226 OA BRANCH 8 11 ATOM 11 O LIG 1 -5.311 -0.237 -1.077 0.00 0.00 -0.411 OA BRANCH 11 16 ATOM 12 C LIG 1 -10.056 2.695 -2.171 0.00 0.00 +0.044 C ATOM 13 C LIG 1 -8.816 1.915 -1.849 0.00 0.00 -0.050 A ATOM 14 C LIG 1 -8.710 0.564 -2.209 0.00 0.00 +0.007 A ATOM 15 C LIG 1 -7.545 -0.153 -1.931 0.00 0.00 +0.047 A ATOM 16 C LIG 1 -6.489 0.487 -1.289 0.00 0.00 +0.133 A ATOM 17 C LIG 1 -6.559 1.837 -0.953 0.00 0.00 +0.047 A ATOM 18 C LIG 1 -7.727 2.548 -1.232 0.00 0.00 +0.007 A ENDBRANCH 11 16 ENDBRANCH 8 11 BRANCH 9 19 ATOM 19 C LIG 1 -3.262 -1.260 1.769 0.00 0.00 +0.231 C BRANCH 19 20 ATOM 20 C LIG 1 -2.489 -0.021 2.199 0.00 0.00 +0.322 C ATOM 21 O LIG 1 -1.996 0.833 1.478 0.00 0.00 -0.249 OA BRANCH 20 22 ATOM 22 O LIG 1 -2.324 0.045 3.538 0.00 0.00 -0.480 OA ATOM 23 H LIG 1 -1.840 0.884 3.684 0.00 0.00 +0.295 HD ENDBRANCH 20 22 ENDBRANCH 19 20 ENDBRANCH 9 19 ENDBRANCH 7 9 ENDBRANCH 1 7 BRANCH 3 24 ATOM 24 O LIG 1 1.939 -2.349 0.102 0.00 0.00 -0.486 OA BRANCH 24 25 ATOM 25 C LIG 1 2.265 -0.964 0.261 0.00 0.00 +0.288 C BRANCH 25 26 ATOM 26 C LIG 1 3.707 -0.782 0.596 0.00 0.00 +0.120 A ATOM 27 C LIG 1 4.516 -1.534 1.423 0.00 0.00 +0.129 A ATOM 28 C LIG 1 4.325 -2.743 2.241 0.00 0.00 +0.088 C ATOM 29 O LIG 1 5.760 -0.969 1.421 0.00 0.00 -0.440 OA ATOM 30 C LIG 1 5.643 0.113 0.589 0.00 0.00 +0.228 A ATOM 31 N LIG 1 4.435 0.272 0.081 0.00 0.00 -0.210 NA BRANCH 30 32 ATOM 32 C LIG 1 6.842 0.923 0.386 0.00 0.00 +0.037 A ATOM 33 C LIG 1 8.058 0.623 1.018 0.00 0.00 +0.014 A ATOM 34 C LIG 1 9.191 1.415 0.802 0.00 0.00 +0.013 A ATOM 35 C LIG 1 9.133 2.530 -0.047 0.00 0.00 +0.055 A ATOM 36 C LIG 1 7.922 2.829 -0.685 0.00 0.00 +0.013 A ATOM 37 C LIG 1 6.790 2.035 -0.467 0.00 0.00 +0.014 A BRANCH 35 38 ATOM 38 C LIG 1 10.367 3.366 -0.288 0.00 0.00 +0.417 C ATOM 39 F LIG 1 11.241 2.765 -1.141 0.00 0.00 -0.166 F ATOM 40 F LIG 1 11.069 3.610 0.855 0.00 0.00 -0.166 F ATOM 41 F LIG 1 10.098 4.588 -0.826 0.00 0.00 -0.166 F ENDBRANCH 35 38 ENDBRANCH 30 32 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 3 24 TORSDOF 12