REMARK Name = BDB052512 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.036 0.038 -1.435 0.00 0.00 -0.286 NA ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.987 0.903 -2.044 0.00 0.00 +0.120 C BRANCH 2 6 ATOM 3 C LIG 1 0.444 5.181 -1.574 0.00 0.00 +0.120 A ATOM 4 C LIG 1 -0.146 4.513 -2.645 0.00 0.00 +0.046 A ATOM 5 C LIG 1 0.034 3.133 -2.799 0.00 0.00 +0.008 A ATOM 6 C LIG 1 0.799 2.398 -1.881 0.00 0.00 -0.033 A ATOM 7 C LIG 1 1.400 3.082 -0.818 0.00 0.00 +0.008 A ATOM 8 C LIG 1 1.218 4.459 -0.665 0.00 0.00 +0.046 A BRANCH 3 10 ATOM 9 C LIG 1 -0.388 7.309 -2.234 0.00 0.00 +0.277 C ATOM 10 O LIG 1 0.347 6.519 -1.307 0.00 0.00 -0.495 OA ENDBRANCH 3 10 ENDBRANCH 2 6 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C LIG 1 -0.060 0.063 0.033 0.00 0.00 +0.120 C BRANCH 11 12 ATOM 12 C LIG 1 1.185 -0.520 0.672 0.00 0.00 -0.033 A ATOM 13 C LIG 1 1.840 0.157 1.710 0.00 0.00 +0.008 A ATOM 14 C LIG 1 2.973 -0.396 2.311 0.00 0.00 +0.046 A ATOM 15 C LIG 1 3.467 -1.621 1.867 0.00 0.00 +0.122 A ATOM 16 C LIG 1 2.792 -2.334 0.882 0.00 0.00 +0.046 A ATOM 17 C LIG 1 1.661 -1.782 0.280 0.00 0.00 +0.008 A BRANCH 15 18 ATOM 18 O LIG 1 4.539 -2.179 2.503 0.00 0.00 -0.475 OA BRANCH 18 19 ATOM 19 C LIG 1 5.840 -1.924 1.910 0.00 0.00 +0.200 C ATOM 20 C LIG 1 6.189 -0.433 1.851 0.00 0.00 +0.067 C ATOM 21 C LIG 1 6.006 -2.605 0.548 0.00 0.00 +0.067 C BRANCH 19 22 ATOM 22 C LIG 1 6.843 -2.590 2.875 0.00 0.00 +0.348 C ATOM 23 O LIG 1 8.059 -2.567 2.742 0.00 0.00 -0.247 OA BRANCH 22 24 ATOM 24 O LIG 1 6.247 -3.226 3.917 0.00 0.00 -0.478 OA ATOM 25 H LIG 1 5.272 -3.126 3.840 0.00 0.00 +0.295 HD ENDBRANCH 22 24 ENDBRANCH 19 22 ENDBRANCH 18 19 ENDBRANCH 15 18 ENDBRANCH 11 12 ENDBRANCH 1 11 BRANCH 1 26 ATOM 26 C LIG 1 -1.368 0.234 -2.031 0.00 0.00 +0.181 C BRANCH 26 27 ATOM 27 C LIG 1 -2.284 -0.973 -1.758 0.00 0.00 +0.231 C ATOM 28 N LIG 1 -3.330 -0.662 -0.898 0.00 0.00 -0.284 N ATOM 29 H LIG 1 -3.348 0.284 -0.545 0.00 0.00 +0.155 HD ATOM 30 O LIG 1 -2.059 -2.067 -2.268 0.00 0.00 -0.274 OA BRANCH 28 31 ATOM 31 C LIG 1 -4.354 -1.516 -0.424 0.00 0.00 +0.036 A ATOM 32 C LIG 1 -5.309 -0.996 0.478 0.00 0.00 -0.029 A ATOM 33 C LIG 1 -5.277 0.433 0.954 0.00 0.00 +0.045 C ATOM 34 C LIG 1 -6.336 -1.831 0.959 0.00 0.00 +0.008 A ATOM 35 C LIG 1 -6.425 -3.171 0.569 0.00 0.00 -0.050 A ATOM 36 C LIG 1 -7.542 -4.042 1.062 0.00 0.00 +0.044 C ATOM 37 C LIG 1 -5.486 -3.670 -0.332 0.00 0.00 +0.005 A ATOM 38 C LIG 1 -4.461 -2.853 -0.819 0.00 0.00 +0.024 A ENDBRANCH 28 31 ENDBRANCH 26 27 ENDBRANCH 1 26 TORSDOF 12