REMARK Name = BDB045234 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.299 -1.152 1.849 0.00 0.00 +0.115 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.256 -0.766 0.703 0.00 0.00 +0.050 C ATOM 3 C LIG 1 2.646 -0.426 1.245 0.00 0.00 +0.138 C ATOM 4 C LIG 1 3.398 -1.771 1.219 0.00 0.00 +0.112 C ATOM 5 N LIG 1 2.572 -2.740 0.473 0.00 0.00 -0.313 NA ATOM 6 H LIG 1 2.102 -3.359 1.131 0.00 0.00 +0.122 HD ATOM 7 C LIG 1 1.568 -1.930 -0.231 0.00 0.00 +0.088 C BRANCH 3 8 ATOM 8 O LIG 1 3.252 0.511 0.347 0.00 0.00 -0.370 OA BRANCH 8 9 ATOM 9 C LIG 1 4.366 1.187 0.921 0.00 0.00 +0.195 C BRANCH 9 10 ATOM 10 C LIG 1 5.041 1.989 -0.158 0.00 0.00 -0.018 A ATOM 11 C LIG 1 6.100 1.438 -0.894 0.00 0.00 +0.052 A ATOM 12 C LIG 1 6.723 2.185 -1.899 0.00 0.00 +0.129 A ATOM 13 C LIG 1 6.264 3.464 -2.209 0.00 0.00 +0.046 A ATOM 14 C LIG 1 5.199 4.013 -1.495 0.00 0.00 +0.004 A ATOM 15 C LIG 1 4.590 3.279 -0.475 0.00 0.00 +0.006 A BRANCH 12 16 ATOM 16 O LIG 1 7.748 1.687 -2.673 0.00 0.00 -0.456 OA BRANCH 16 17 ATOM 17 C LIG 1 8.757 1.016 -2.021 0.00 0.00 +0.128 A ATOM 18 C LIG 1 9.445 1.573 -0.940 0.00 0.00 +0.046 A ATOM 19 C LIG 1 10.485 0.860 -0.341 0.00 0.00 +0.004 A ATOM 20 C LIG 1 10.843 -0.397 -0.832 0.00 0.00 +0.000 A ATOM 21 C LIG 1 10.167 -0.941 -1.925 0.00 0.00 +0.004 A ATOM 22 C LIG 1 9.128 -0.230 -2.526 0.00 0.00 +0.046 A ENDBRANCH 16 17 ENDBRANCH 12 16 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 3 8 ENDBRANCH 1 2 BRANCH 1 24 ATOM 23 C LIG 1 -1.819 -0.370 0.942 0.00 0.00 +0.247 C ATOM 24 N LIG 1 -1.062 -1.470 1.389 0.00 0.00 -0.295 N ATOM 25 O LIG 1 -1.447 0.797 1.037 0.00 0.00 -0.270 OA BRANCH 23 30 ATOM 26 C LIG 1 -5.462 -0.076 0.049 0.00 0.00 +0.163 A ATOM 27 C LIG 1 -5.586 -1.036 -0.976 0.00 0.00 +0.162 A ATOM 28 C LIG 1 -4.458 -1.759 -1.381 0.00 0.00 +0.050 A ATOM 29 C LIG 1 -3.224 -1.544 -0.761 0.00 0.00 +0.017 A ATOM 30 C LIG 1 -3.121 -0.619 0.281 0.00 0.00 +0.041 A ATOM 31 C LIG 1 -4.232 0.128 0.679 0.00 0.00 +0.062 A BRANCH 27 32 ATOM 32 O LIG 1 -6.838 -1.174 -1.520 0.00 0.00 -0.491 OA ATOM 33 C LIG 1 -6.997 -2.112 -2.576 0.00 0.00 +0.277 C ENDBRANCH 27 32 BRANCH 26 34 ATOM 34 O LIG 1 -6.603 0.592 0.417 0.00 0.00 -0.488 OA BRANCH 34 35 ATOM 35 C LIG 1 -6.419 1.965 0.769 0.00 0.00 +0.231 C BRANCH 35 36 ATOM 36 C LIG 1 -7.767 2.671 0.676 0.00 0.00 +0.069 C BRANCH 36 37 ATOM 37 C LIG 1 -8.323 2.649 -0.746 0.00 0.00 +0.163 C BRANCH 37 39 ATOM 38 C LIG 1 -10.673 2.764 -0.411 0.00 0.00 +0.193 C ATOM 39 O LIG 1 -9.505 3.448 -0.845 0.00 0.00 -0.383 OA ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 26 34 ENDBRANCH 23 30 BRANCH 24 40 ATOM 40 C LIG 1 -1.738 -2.654 1.974 0.00 0.00 +0.070 C ATOM 41 C LIG 1 -1.948 -2.488 3.482 0.00 0.00 +0.028 C ATOM 42 C LIG 1 -1.018 -3.963 1.652 0.00 0.00 +0.028 C ENDBRANCH 24 40 ENDBRANCH 1 24 TORSDOF 15