REMARK Name = BDB048696 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.056 -0.122 0.286 0.00 0.00 -0.282 N ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -2.201 1.026 -0.418 0.00 0.00 +0.291 A ATOM 3 O LIG 1 -1.469 2.114 -0.015 0.00 0.00 -0.424 OA ATOM 4 C LIG 1 -1.819 3.096 -0.892 0.00 0.00 +0.157 A ATOM 5 C LIG 1 -2.743 2.564 -1.772 0.00 0.00 +0.111 A ATOM 6 C LIG 1 -3.266 3.380 -2.783 0.00 0.00 +0.031 A ATOM 7 C LIG 1 -2.822 4.710 -2.853 0.00 0.00 +0.002 A ATOM 8 C LIG 1 -1.883 5.210 -1.941 0.00 0.00 +0.004 A ATOM 9 C LIG 1 -1.353 4.404 -0.925 0.00 0.00 +0.048 A ATOM 10 N LIG 1 -2.979 1.251 -1.458 0.00 0.00 -0.195 NA ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C LIG 1 -0.989 -0.261 1.270 0.00 0.00 +0.110 C BRANCH 11 12 ATOM 12 C LIG 1 0.351 -0.576 0.603 0.00 0.00 +0.024 C BRANCH 12 13 ATOM 13 C LIG 1 1.458 -0.719 1.647 0.00 0.00 +0.037 C BRANCH 13 16 ATOM 14 C LIG 1 4.857 -0.306 -0.019 0.00 0.00 +0.122 A ATOM 15 C LIG 1 3.627 -0.008 0.567 0.00 0.00 +0.049 A ATOM 16 C LIG 1 2.788 -1.039 1.012 0.00 0.00 -0.044 A ATOM 17 C LIG 1 3.186 -2.369 0.823 0.00 0.00 +0.004 A ATOM 18 C LIG 1 4.398 -2.662 0.195 0.00 0.00 +0.004 A ATOM 19 C LIG 1 5.229 -1.629 -0.238 0.00 0.00 +0.046 A BRANCH 14 20 ATOM 20 O LIG 1 5.632 0.714 -0.488 0.00 0.00 -0.475 OA BRANCH 20 22 ATOM 21 C LIG 1 7.859 0.218 0.428 0.00 0.00 +0.067 C ATOM 22 C LIG 1 6.671 1.189 0.398 0.00 0.00 +0.200 C ATOM 23 C LIG 1 6.203 1.515 1.823 0.00 0.00 +0.067 C BRANCH 22 24 ATOM 24 C LIG 1 7.138 2.506 -0.241 0.00 0.00 +0.348 C ATOM 25 O LIG 1 8.280 2.806 -0.560 0.00 0.00 -0.247 OA BRANCH 24 26 ATOM 26 O LIG 1 6.142 3.401 -0.433 0.00 0.00 -0.478 OA ATOM 27 H LIG 1 6.584 4.154 -0.878 0.00 0.00 +0.295 HD ENDBRANCH 24 26 ENDBRANCH 22 24 ENDBRANCH 20 22 ENDBRANCH 14 20 ENDBRANCH 13 16 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 1 11 BRANCH 1 28 ATOM 28 C LIG 1 -2.669 -1.339 -0.250 0.00 0.00 +0.150 C BRANCH 28 29 ATOM 29 C LIG 1 -4.179 -1.382 0.010 0.00 0.00 +0.248 C BRANCH 29 30 ATOM 30 O LIG 1 -4.658 -2.685 -0.339 0.00 0.00 -0.490 OA BRANCH 30 31 ATOM 31 C LIG 1 -5.992 -2.925 -0.156 0.00 0.00 +0.121 A ATOM 32 C LIG 1 -6.936 -2.007 0.306 0.00 0.00 +0.045 A ATOM 33 C LIG 1 -8.275 -2.388 0.448 0.00 0.00 +0.004 A ATOM 34 C LIG 1 -8.675 -3.684 0.128 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -7.737 -4.603 -0.336 0.00 0.00 +0.004 A ATOM 36 C LIG 1 -6.401 -4.222 -0.477 0.00 0.00 +0.045 A ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 1 28 TORSDOF 13