REMARK Name = BDB048678 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.334 1.349 -0.401 0.00 0.00 -0.281 N ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.998 2.409 0.114 0.00 0.00 +0.291 A ATOM 3 O LIG 1 -0.453 3.655 -0.073 0.00 0.00 -0.424 OA ATOM 4 C LIG 1 -1.332 4.502 0.531 0.00 0.00 +0.157 A ATOM 5 C LIG 1 -2.362 3.739 1.049 0.00 0.00 +0.111 A ATOM 6 C LIG 1 -3.406 4.379 1.728 0.00 0.00 +0.031 A ATOM 7 C LIG 1 -3.357 5.777 1.848 0.00 0.00 +0.002 A ATOM 8 C LIG 1 -2.295 6.514 1.305 0.00 0.00 +0.004 A ATOM 9 C LIG 1 -1.244 5.886 0.625 0.00 0.00 +0.048 A ATOM 10 N LIG 1 -2.139 2.417 0.773 0.00 0.00 -0.195 NA ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C LIG 1 0.999 1.498 -0.971 0.00 0.00 +0.144 C BRANCH 11 14 ATOM 12 C LIG 1 3.909 -0.342 0.696 0.00 0.00 +0.122 A ATOM 13 C LIG 1 2.896 -0.003 -0.203 0.00 0.00 +0.050 A ATOM 14 C LIG 1 2.090 1.131 0.017 0.00 0.00 -0.027 A ATOM 15 C LIG 1 2.325 1.922 1.150 0.00 0.00 +0.005 A ATOM 16 C LIG 1 3.341 1.592 2.044 0.00 0.00 +0.004 A ATOM 17 C LIG 1 4.130 0.467 1.813 0.00 0.00 +0.046 A BRANCH 12 18 ATOM 18 O LIG 1 4.759 -1.407 0.593 0.00 0.00 -0.478 OA BRANCH 18 19 ATOM 19 C LIG 1 4.435 -2.459 -0.314 0.00 0.00 +0.281 C BRANCH 19 21 ATOM 20 C LIG 1 6.612 -3.643 0.354 0.00 0.00 +0.008 C ATOM 21 C LIG 1 5.096 -3.743 0.217 0.00 0.00 +0.053 C ENDBRANCH 19 21 BRANCH 19 22 ATOM 22 C LIG 1 4.886 -2.188 -1.752 0.00 0.00 +0.346 C ATOM 23 O LIG 1 5.495 -1.220 -2.174 0.00 0.00 -0.247 OA BRANCH 22 24 ATOM 24 O LIG 1 4.500 -3.157 -2.612 0.00 0.00 -0.478 OA ATOM 25 H LIG 1 4.861 -2.855 -3.473 0.00 0.00 +0.295 HD ENDBRANCH 22 24 ENDBRANCH 19 22 ENDBRANCH 18 19 ENDBRANCH 12 18 ENDBRANCH 11 14 ENDBRANCH 1 11 BRANCH 1 26 ATOM 26 C LIG 1 -0.867 0.006 -0.183 0.00 0.00 +0.113 C BRANCH 26 27 ATOM 27 C LIG 1 -1.612 -0.504 -1.422 0.00 0.00 +0.060 C BRANCH 27 28 ATOM 28 C LIG 1 -3.056 -0.010 -1.506 0.00 0.00 +0.231 C BRANCH 28 29 ATOM 29 O LIG 1 -3.841 -0.524 -0.430 0.00 0.00 -0.489 OA BRANCH 29 30 ATOM 30 C LIG 1 -4.546 -1.681 -0.606 0.00 0.00 +0.156 A ATOM 31 C LIG 1 -5.480 -1.978 0.397 0.00 0.00 +0.168 A ATOM 32 F LIG 1 -5.642 -1.143 1.434 0.00 0.00 -0.202 F ATOM 33 C LIG 1 -6.262 -3.127 0.349 0.00 0.00 +0.080 A ATOM 34 C LIG 1 -6.102 -3.999 -0.716 0.00 0.00 +0.126 A ATOM 35 F LIG 1 -6.846 -5.111 -0.779 0.00 0.00 -0.205 F ATOM 36 C LIG 1 -5.176 -3.738 -1.721 0.00 0.00 +0.042 A ATOM 37 C LIG 1 -4.394 -2.578 -1.667 0.00 0.00 +0.051 A ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 1 26 TORSDOF 13