REMARK Name = BDB005240 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.004 0.375 0.891 0.00 0.00 +0.146 A ATOM 2 N LIG 1 -0.114 -0.446 0.721 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -1.183 0.396 0.728 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -2.655 0.351 0.564 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -2.948 1.816 0.745 0.00 0.00 -0.253 N ATOM 6 C LIG 1 -1.774 2.607 0.883 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.673 3.820 0.985 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.696 1.652 0.897 0.00 0.00 +0.150 A ATOM 9 N LIG 1 0.651 1.655 0.994 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -4.240 2.372 0.539 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -5.407 1.833 1.120 0.00 0.00 -0.029 A ATOM 12 C LIG 1 -5.397 0.759 2.171 0.00 0.00 +0.045 C ATOM 13 C LIG 1 -6.662 2.371 0.771 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -6.763 3.461 -0.090 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -5.608 4.031 -0.606 0.00 0.00 +0.043 A ATOM 16 CL LIG 1 -5.724 5.388 -1.659 0.00 0.00 -0.083 Cl ATOM 17 C LIG 1 -4.359 3.500 -0.292 0.00 0.00 +0.043 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -3.068 -0.200 -0.802 0.00 0.00 -0.018 A ATOM 19 C LIG 1 -3.734 -1.439 -0.961 0.00 0.00 -0.044 A ATOM 20 C LIG 1 -4.159 -2.322 0.182 0.00 0.00 +0.044 C ATOM 21 C LIG 1 -4.078 -1.876 -2.257 0.00 0.00 +0.023 A ATOM 22 C LIG 1 -3.745 -1.127 -3.383 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 -4.169 -1.697 -4.949 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 -3.069 0.075 -3.243 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -2.733 0.531 -1.967 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 27 ATOM 26 C LIG 1 3.029 -0.359 2.159 0.00 0.00 +0.131 A ATOM 27 C LIG 1 2.394 -0.068 0.942 0.00 0.00 +0.060 A ATOM 28 C LIG 1 3.137 -0.144 -0.243 0.00 0.00 +0.028 A ATOM 29 C LIG 1 4.479 -0.544 -0.215 0.00 0.00 +0.038 A ATOM 30 C LIG 1 5.086 -0.878 1.003 0.00 0.00 +0.016 A ATOM 31 C LIG 1 4.358 -0.786 2.190 0.00 0.00 +0.047 A BRANCH 29 32 ATOM 32 C LIG 1 5.214 -0.643 -1.503 0.00 0.00 +0.244 C ATOM 33 N LIG 1 6.565 -0.363 -1.450 0.00 0.00 -0.309 N ATOM 34 H LIG 1 6.889 0.169 -0.652 0.00 0.00 +0.149 HD ATOM 35 O LIG 1 4.610 -0.938 -2.527 0.00 0.00 -0.270 OA BRANCH 33 36 ATOM 36 C LIG 1 7.341 -0.255 -2.673 0.00 0.00 +0.132 C BRANCH 36 37 ATOM 37 C LIG 1 8.825 -0.530 -2.439 0.00 0.00 +0.174 C BRANCH 37 38 ATOM 38 O LIG 1 9.561 -0.302 -3.632 0.00 0.00 -0.393 OA ATOM 39 H LIG 1 10.487 -0.536 -3.450 0.00 0.00 +0.209 HD ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 33 36 ENDBRANCH 29 32 BRANCH 26 41 ATOM 40 C LIG 1 2.489 0.956 3.960 0.00 0.00 +0.277 C ATOM 41 O LIG 1 2.333 -0.323 3.341 0.00 0.00 -0.494 OA ENDBRANCH 26 41 ENDBRANCH 1 27 BRANCH 2 42 ATOM 42 C LIG 1 -0.179 -1.888 0.515 0.00 0.00 +0.083 C ATOM 43 C LIG 1 0.272 -2.299 -0.885 0.00 0.00 +0.030 C ATOM 44 C LIG 1 0.506 -2.714 1.601 0.00 0.00 +0.030 C ENDBRANCH 2 42 TORSDOF 9