REMARK Name = BDB051324 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.428 0.907 3.257 0.00 0.00 +0.227 A ATOM 2 N LIG 1 0.052 2.188 3.366 0.00 0.00 -0.179 NA ATOM 3 C LIG 1 -1.245 2.419 3.193 0.00 0.00 +0.217 A ATOM 4 N LIG 1 -2.159 1.493 2.889 0.00 0.00 -0.200 NA ATOM 5 C LIG 1 -1.761 0.212 2.794 0.00 0.00 +0.130 A ATOM 6 C LIG 1 -0.440 -0.128 2.997 0.00 0.00 +0.111 A ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 -2.696 -0.798 2.493 0.00 0.00 -0.313 N ATOM 8 C LIG 1 -2.345 -1.544 1.260 0.00 0.00 +0.122 C ATOM 9 C LIG 1 -3.600 -2.115 0.561 0.00 0.00 +0.103 C ATOM 10 N LIG 1 -4.620 -1.107 0.180 0.00 0.00 -0.299 NA ATOM 11 C LIG 1 -4.645 0.005 1.164 0.00 0.00 +0.103 C ATOM 12 C LIG 1 -4.114 -0.383 2.562 0.00 0.00 +0.122 C BRANCH 10 13 ATOM 13 C LIG 1 -4.438 -0.635 -1.202 0.00 0.00 +0.088 C BRANCH 13 14 ATOM 14 C LIG 1 -5.685 -0.029 -1.894 0.00 0.00 +0.003 C ATOM 15 C LIG 1 -6.896 -0.977 -1.834 0.00 0.00 +0.005 C ATOM 16 C LIG 1 -8.120 -0.334 -2.477 0.00 0.00 +0.000 C ATOM 17 C LIG 1 -8.511 0.989 -1.817 0.00 0.00 +0.000 C ATOM 18 C LIG 1 -7.439 1.553 -0.888 0.00 0.00 +0.000 C ATOM 19 C LIG 1 -6.036 1.411 -1.470 0.00 0.00 +0.005 C ENDBRANCH 13 14 ENDBRANCH 10 13 ENDBRANCH 5 7 BRANCH 3 20 ATOM 20 N LIG 1 -1.673 3.728 3.280 0.00 0.00 -0.327 N ATOM 21 H LIG 1 -0.900 4.354 3.106 0.00 0.00 +0.145 HD ATOM 22 H LIG 1 -2.513 3.854 2.734 0.00 0.00 +0.145 HD ENDBRANCH 3 20 BRANCH 1 23 ATOM 23 O LIG 1 1.768 0.664 3.487 0.00 0.00 -0.438 OA BRANCH 23 27 ATOM 24 C LIG 1 3.918 -1.392 0.553 0.00 0.00 -0.043 A ATOM 25 C LIG 1 4.013 -1.741 1.908 0.00 0.00 +0.007 A ATOM 26 C LIG 1 3.286 -1.040 2.872 0.00 0.00 +0.046 A ATOM 27 C LIG 1 2.446 0.004 2.487 0.00 0.00 +0.130 A ATOM 28 C LIG 1 2.360 0.377 1.145 0.00 0.00 +0.046 A ATOM 29 C LIG 1 3.086 -0.326 0.182 0.00 0.00 +0.007 A BRANCH 24 30 ATOM 30 C LIG 1 4.718 -2.144 -0.493 0.00 0.00 +0.094 C BRANCH 30 32 ATOM 31 C LIG 1 6.939 -1.087 0.169 0.00 0.00 +0.068 C ATOM 32 C LIG 1 5.998 -1.422 -1.005 0.00 0.00 +0.207 C BRANCH 32 33 ATOM 33 C LIG 1 6.658 -2.437 -1.958 0.00 0.00 +0.349 C ATOM 34 O LIG 1 6.554 -2.487 -3.174 0.00 0.00 -0.246 OA BRANCH 33 35 ATOM 35 O LIG 1 7.376 -3.393 -1.327 0.00 0.00 -0.478 OA ATOM 36 H LIG 1 7.712 -3.954 -2.059 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 32 33 BRANCH 32 37 ATOM 37 O LIG 1 5.534 -0.268 -1.744 0.00 0.00 -0.474 OA BRANCH 37 38 ATOM 38 C LIG 1 6.434 0.741 -1.925 0.00 0.00 +0.122 A ATOM 39 C LIG 1 7.415 0.674 -2.911 0.00 0.00 +0.046 A ATOM 40 C LIG 1 8.292 1.745 -3.088 0.00 0.00 +0.004 A ATOM 41 C LIG 1 8.171 2.887 -2.295 0.00 0.00 +0.000 A ATOM 42 C LIG 1 7.165 2.965 -1.332 0.00 0.00 +0.004 A ATOM 43 C LIG 1 6.288 1.895 -1.156 0.00 0.00 +0.046 A ENDBRANCH 37 38 ENDBRANCH 32 37 ENDBRANCH 30 32 ENDBRANCH 24 30 ENDBRANCH 23 27 ENDBRANCH 1 23 TORSDOF 12