REMARK Name = BDB048679 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.594 2.257 0.345 0.00 0.00 -0.281 N ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.253 3.570 0.356 0.00 0.00 +0.291 A ATOM 3 O LIG 1 1.199 4.481 -0.043 0.00 0.00 -0.424 OA ATOM 4 C LIG 1 0.571 5.685 0.054 0.00 0.00 +0.157 A ATOM 5 C LIG 1 -0.716 5.452 0.504 0.00 0.00 +0.111 A ATOM 6 C LIG 1 -1.577 6.541 0.689 0.00 0.00 +0.031 A ATOM 7 C LIG 1 -1.088 7.826 0.406 0.00 0.00 +0.002 A ATOM 8 C LIG 1 0.224 8.018 -0.048 0.00 0.00 +0.004 A ATOM 9 C LIG 1 1.096 6.938 -0.237 0.00 0.00 +0.048 A ATOM 10 N LIG 1 -0.903 4.109 0.693 0.00 0.00 -0.195 NA ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C LIG 1 2.006 1.883 0.316 0.00 0.00 +0.144 C BRANCH 11 14 ATOM 12 C LIG 1 2.993 -1.649 -0.730 0.00 0.00 +0.122 A ATOM 13 C LIG 1 2.777 -0.517 0.053 0.00 0.00 +0.050 A ATOM 14 C LIG 1 2.232 0.640 -0.520 0.00 0.00 -0.027 A ATOM 15 C LIG 1 1.906 0.632 -1.886 0.00 0.00 +0.005 A ATOM 16 C LIG 1 2.099 -0.516 -2.657 0.00 0.00 +0.004 A ATOM 17 C LIG 1 2.635 -1.663 -2.076 0.00 0.00 +0.046 A BRANCH 12 18 ATOM 18 O LIG 1 3.491 -2.771 -0.125 0.00 0.00 -0.478 OA BRANCH 18 19 ATOM 19 C LIG 1 4.855 -3.019 -0.494 0.00 0.00 +0.281 C BRANCH 19 21 ATOM 20 C LIG 1 4.231 -5.299 -1.423 0.00 0.00 +0.008 C ATOM 21 C LIG 1 5.089 -4.535 -0.424 0.00 0.00 +0.053 C ENDBRANCH 19 21 BRANCH 19 22 ATOM 22 C LIG 1 5.822 -2.316 0.461 0.00 0.00 +0.346 C ATOM 23 O LIG 1 5.555 -1.699 1.480 0.00 0.00 -0.247 OA BRANCH 22 24 ATOM 24 O LIG 1 7.111 -2.414 0.060 0.00 0.00 -0.478 OA ATOM 25 H LIG 1 7.605 -1.916 0.746 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 -0.347 1.324 0.971 0.00 0.00 +0.113 C BRANCH 26 27 ATOM 27 C LIG 1 -1.426 0.895 -0.023 0.00 0.00 +0.060 C BRANCH 27 28 ATOM 28 C LIG 1 -2.398 -0.090 0.617 0.00 0.00 +0.230 C BRANCH 28 29 ATOM 29 O LIG 1 -3.365 -0.459 -0.366 0.00 0.00 -0.492 OA BRANCH 29 30 ATOM 30 C LIG 1 -4.329 -1.353 0.012 0.00 0.00 +0.121 A ATOM 31 C LIG 1 -4.465 -1.931 1.274 0.00 0.00 +0.046 A ATOM 32 C LIG 1 -5.503 -2.835 1.526 0.00 0.00 +0.007 A ATOM 33 C LIG 1 -6.410 -3.180 0.518 0.00 0.00 -0.050 A ATOM 34 C LIG 1 -7.542 -4.123 0.801 0.00 0.00 +0.044 C ATOM 35 C LIG 1 -6.279 -2.587 -0.741 0.00 0.00 +0.007 A ATOM 36 C LIG 1 -5.242 -1.684 -0.990 0.00 0.00 +0.046 A ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 1 26 TORSDOF 13