REMARK Name = BDB011997 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.494 -0.573 0.077 0.00 0.00 +0.177 C ATOM 2 C LIG 1 -0.954 -0.232 -0.179 0.00 0.00 +0.242 C ATOM 3 O LIG 1 -1.635 -1.006 -0.870 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 -1.491 0.934 0.366 0.00 0.00 -0.264 N ATOM 5 C LIG 1 -0.820 1.915 1.217 0.00 0.00 +0.058 A ATOM 6 C LIG 1 0.586 2.152 1.344 0.00 0.00 +0.058 A ATOM 7 C LIG 1 1.005 3.203 2.206 0.00 0.00 +0.025 A ATOM 8 C LIG 1 0.129 3.968 2.969 0.00 0.00 +0.002 A ATOM 9 C LIG 1 -1.220 3.718 2.887 0.00 0.00 +0.002 A ATOM 10 N LIG 1 1.645 1.498 0.601 0.00 0.00 -0.263 N ATOM 11 C LIG 1 2.960 1.413 1.122 0.00 0.00 +0.251 C ATOM 12 O LIG 1 3.270 1.545 2.304 0.00 0.00 -0.270 OA ATOM 13 C LIG 1 -1.675 2.719 2.026 0.00 0.00 +0.025 A ATOM 14 C LIG 1 1.278 0.601 -0.482 0.00 0.00 +0.145 C ENDROOT BRANCH 11 15 ATOM 15 C LIG 1 4.076 1.174 0.172 0.00 0.00 +0.037 A ATOM 16 C LIG 1 5.016 0.182 0.463 0.00 0.00 +0.014 A ATOM 17 C LIG 1 6.068 -0.068 -0.424 0.00 0.00 +0.012 A ATOM 18 C LIG 1 6.194 0.690 -1.596 0.00 0.00 +0.017 A ATOM 19 C LIG 1 5.262 1.706 -1.866 0.00 0.00 +0.012 A ATOM 20 C LIG 1 4.209 1.955 -0.982 0.00 0.00 +0.014 A BRANCH 18 21 ATOM 21 C LIG 1 7.284 0.446 -2.587 0.00 0.00 +0.160 C ATOM 22 O LIG 1 7.288 1.059 -3.653 0.00 0.00 -0.292 OA ATOM 23 C LIG 1 8.355 -0.563 -2.261 0.00 0.00 +0.091 C ENDBRANCH 18 21 ENDBRANCH 11 15 BRANCH 1 25 ATOM 24 C LIG 1 1.946 -2.543 -0.353 0.00 0.00 +0.230 C ATOM 25 N LIG 1 0.796 -1.830 -0.613 0.00 0.00 -0.301 N ATOM 26 H LIG 1 0.046 -2.234 -1.171 0.00 0.00 +0.150 HD ATOM 27 O LIG 1 2.785 -2.131 0.443 0.00 0.00 -0.274 OA BRANCH 24 28 ATOM 28 C LIG 1 2.035 -3.892 -1.103 0.00 0.00 +0.137 C ATOM 29 C LIG 1 1.601 -5.029 -0.179 0.00 0.00 +0.034 C BRANCH 28 31 ATOM 30 C LIG 1 4.462 -4.321 -0.867 0.00 0.00 +0.101 C ATOM 31 N LIG 1 3.341 -4.088 -1.770 0.00 0.00 -0.309 NA ATOM 32 H LIG 1 3.267 -4.895 -2.390 0.00 0.00 +0.122 HD ENDBRANCH 28 31 ENDBRANCH 24 28 ENDBRANCH 1 25 BRANCH 4 33 ATOM 33 C LIG 1 -2.895 1.180 -0.025 0.00 0.00 +0.149 C BRANCH 33 34 ATOM 34 C LIG 1 -3.922 0.473 0.845 0.00 0.00 -0.012 A ATOM 35 C LIG 1 -5.354 0.679 0.545 0.00 0.00 +0.023 A ATOM 36 C LIG 1 -6.311 0.050 1.343 0.00 0.00 +0.143 A ATOM 37 C LIG 1 -7.681 0.202 1.125 0.00 0.00 +0.092 A ATOM 38 C LIG 1 -8.135 0.999 0.077 0.00 0.00 +0.124 A ATOM 39 C LIG 1 -7.202 1.635 -0.739 0.00 0.00 +0.046 A ATOM 40 O LIG 1 -5.947 -0.781 2.417 0.00 0.00 -0.422 OA ATOM 41 C LIG 1 -4.619 -1.017 2.713 0.00 0.00 +0.338 A ATOM 42 O LIG 1 -4.268 -1.748 3.632 0.00 0.00 -0.245 OA ATOM 43 C LIG 1 -5.825 1.476 -0.507 0.00 0.00 +0.015 A ATOM 44 C LIG 1 -3.621 -0.335 1.876 0.00 0.00 +0.098 A BRANCH 38 45 ATOM 45 O LIG 1 -9.493 1.073 -0.042 0.00 0.00 -0.495 OA ATOM 46 C LIG 1 -10.007 1.853 -1.114 0.00 0.00 +0.277 C ENDBRANCH 38 45 ENDBRANCH 33 34 ENDBRANCH 4 33 TORSDOF 8