REMARK Name = BDB001598 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.991 -1.948 -0.919 0.00 0.00 +0.162 C ATOM 2 C LIG 1 3.014 -2.673 -0.020 0.00 0.00 +0.020 C ATOM 3 C LIG 1 3.292 -1.956 1.314 0.00 0.00 +0.007 C ATOM 4 C LIG 1 2.086 -1.376 2.047 0.00 0.00 +0.023 C ATOM 5 C LIG 1 0.844 -2.250 1.957 0.00 0.00 +0.077 C ATOM 6 C LIG 1 -0.173 -1.862 3.044 0.00 0.00 +0.025 C ATOM 7 C LIG 1 -1.520 -2.218 2.427 0.00 0.00 +0.034 C ATOM 8 C LIG 1 -1.322 -1.854 0.962 0.00 0.00 +0.162 C ATOM 9 N LIG 1 0.089 -2.120 0.710 0.00 0.00 -0.285 N ATOM 10 C LIG 1 0.513 -2.224 -0.595 0.00 0.00 +0.237 C ATOM 11 O LIG 1 -0.310 -2.330 -1.511 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 13 ATOM 12 C LIG 1 2.864 0.148 -1.935 0.00 0.00 +0.231 C ATOM 13 N LIG 1 2.131 -0.493 -0.964 0.00 0.00 -0.302 N ATOM 14 H LIG 1 1.415 0.046 -0.478 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 3.577 -0.445 -2.744 0.00 0.00 -0.274 OA BRANCH 12 16 ATOM 16 C LIG 1 2.711 1.689 -1.923 0.00 0.00 +0.140 C BRANCH 16 17 ATOM 17 N LIG 1 3.817 2.335 -2.668 0.00 0.00 -0.309 NA ATOM 18 H LIG 1 3.973 1.774 -3.511 0.00 0.00 +0.122 HD ATOM 19 C LIG 1 5.055 2.333 -1.896 0.00 0.00 +0.101 C ENDBRANCH 16 17 BRANCH 16 21 ATOM 20 C LIG 1 1.127 1.717 -3.963 0.00 0.00 +0.006 C ATOM 21 C LIG 1 1.348 2.104 -2.506 0.00 0.00 +0.025 C ENDBRANCH 16 21 ENDBRANCH 12 16 ENDBRANCH 1 13 BRANCH 8 22 ATOM 22 C LIG 1 -1.589 -0.350 0.695 0.00 0.00 +0.234 C ATOM 23 N LIG 1 -2.920 -0.003 0.738 0.00 0.00 -0.303 N ATOM 24 H LIG 1 -3.628 -0.722 0.781 0.00 0.00 +0.150 HD ATOM 25 O LIG 1 -0.687 0.462 0.482 0.00 0.00 -0.274 OA BRANCH 23 26 ATOM 26 C LIG 1 -3.369 1.355 0.477 0.00 0.00 +0.134 C BRANCH 26 27 ATOM 27 C LIG 1 -3.482 2.188 1.752 0.00 0.00 -0.023 A ATOM 28 C LIG 1 -3.409 3.589 1.660 0.00 0.00 +0.006 A ATOM 29 C LIG 1 -3.527 4.388 2.798 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -3.724 3.801 4.045 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -3.805 2.416 4.155 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -3.688 1.613 3.018 0.00 0.00 +0.006 A ENDBRANCH 26 27 BRANCH 26 33 ATOM 33 C LIG 1 -4.643 1.295 -0.358 0.00 0.00 -0.023 A ATOM 34 C LIG 1 -4.533 1.177 -1.756 0.00 0.00 +0.006 A ATOM 35 C LIG 1 -5.670 1.082 -2.559 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -6.936 1.093 -1.977 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -7.063 1.192 -0.594 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -5.926 1.287 0.212 0.00 0.00 +0.006 A ENDBRANCH 26 33 ENDBRANCH 23 26 ENDBRANCH 8 22 BRANCH 2 39 ATOM 39 C LIG 1 4.328 -2.928 -0.808 0.00 0.00 +0.020 C BRANCH 39 40 ATOM 40 C LIG 1 5.269 -3.979 -0.208 0.00 0.00 +0.078 C BRANCH 40 41 ATOM 41 N LIG 1 5.980 -3.507 0.973 0.00 0.00 -0.330 NA ATOM 42 H LIG 1 6.510 -2.669 0.734 0.00 0.00 +0.118 HD ATOM 43 H LIG 1 6.669 -4.206 1.251 0.00 0.00 +0.118 HD ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 2 39 TORSDOF 11