REMARK Name = BDB020389 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.958 1.561 -0.510 0.00 0.00 +0.233 C ATOM 2 N LIG 1 0.687 1.192 0.797 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -0.694 1.415 1.310 0.00 0.00 +0.179 C ATOM 4 C LIG 1 -0.977 0.611 2.595 0.00 0.00 +0.141 C ATOM 5 N LIG 1 -0.483 -0.762 2.424 0.00 0.00 -0.282 N ATOM 6 C LIG 1 0.974 -0.860 2.217 0.00 0.00 +0.128 C ATOM 7 C LIG 1 1.581 0.480 1.730 0.00 0.00 +0.127 C ATOM 8 O LIG 1 0.076 2.084 -1.207 0.00 0.00 -0.274 OA ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 -1.293 -1.771 1.979 0.00 0.00 +0.282 C ATOM 10 O LIG 1 -2.600 -1.425 1.829 0.00 0.00 -0.455 OA ATOM 11 C LIG 1 -3.162 -2.481 1.049 0.00 0.00 +0.234 C ATOM 12 C LIG 1 -2.222 -3.655 1.354 0.00 0.00 +0.102 C ATOM 13 C LIG 1 -2.015 -4.559 0.140 0.00 0.00 +0.040 C ATOM 14 C LIG 1 -2.607 -4.496 2.579 0.00 0.00 +0.040 C ATOM 15 N LIG 1 -0.940 -2.981 1.672 0.00 0.00 -0.226 NA BRANCH 11 16 ATOM 16 C LIG 1 -4.636 -2.667 1.333 0.00 0.00 -0.005 A ATOM 17 C LIG 1 -5.210 -2.276 2.553 0.00 0.00 +0.007 A ATOM 18 C LIG 1 -6.573 -2.457 2.790 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -7.381 -3.034 1.813 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -6.827 -3.431 0.598 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -5.463 -3.252 0.360 0.00 0.00 +0.007 A ENDBRANCH 11 16 ENDBRANCH 5 9 BRANCH 3 22 ATOM 22 C LIG 1 -0.892 2.911 1.617 0.00 0.00 +0.235 C ATOM 23 N LIG 1 -1.333 3.638 0.536 0.00 0.00 -0.309 N ATOM 24 H LIG 1 -1.147 3.220 -0.377 0.00 0.00 +0.149 HD ATOM 25 O LIG 1 -0.612 3.420 2.700 0.00 0.00 -0.274 OA BRANCH 23 26 ATOM 26 C LIG 1 -1.490 5.070 0.589 0.00 0.00 +0.146 C BRANCH 26 27 ATOM 27 C LIG 1 -2.638 5.429 -0.299 0.00 0.00 +0.008 A ATOM 28 S LIG 1 -4.207 5.598 0.356 0.00 0.00 -0.092 S ATOM 29 C LIG 1 -4.905 5.927 -1.181 0.00 0.00 +0.023 A ATOM 30 C LIG 1 -3.942 5.925 -2.192 0.00 0.00 +0.008 A ATOM 31 C LIG 1 -4.365 6.176 -3.506 0.00 0.00 +0.119 A ATOM 32 N LIG 1 -5.667 6.411 -3.792 0.00 0.00 -0.263 NA ATOM 33 C LIG 1 -6.565 6.404 -2.789 0.00 0.00 +0.112 A ATOM 34 C LIG 1 -6.255 6.173 -1.462 0.00 0.00 +0.035 A ATOM 35 C LIG 1 -2.636 5.640 -1.662 0.00 0.00 +0.022 A ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 3 22 BRANCH 1 36 ATOM 36 C LIG 1 2.398 1.437 -1.072 0.00 0.00 +0.141 C BRANCH 36 37 ATOM 37 N LIG 1 2.983 2.799 -1.193 0.00 0.00 -0.303 NA ATOM 38 H LIG 1 2.304 3.375 -1.699 0.00 0.00 +0.123 HD BRANCH 37 40 ATOM 39 C LIG 1 3.434 4.946 -0.137 0.00 0.00 +0.023 C ATOM 40 C LIG 1 3.314 3.436 0.086 0.00 0.00 +0.048 C ATOM 41 C LIG 1 4.632 2.893 0.639 0.00 0.00 +0.023 C ENDBRANCH 37 40 ENDBRANCH 36 37 BRANCH 36 42 ATOM 42 C LIG 1 2.367 0.844 -2.497 0.00 0.00 +0.028 C BRANCH 42 43 ATOM 43 C LIG 1 1.758 -0.561 -2.613 0.00 0.00 +0.003 C BRANCH 43 44 ATOM 44 C LIG 1 2.311 -1.620 -1.657 0.00 0.00 +0.015 C BRANCH 44 45 ATOM 45 C LIG 1 3.818 -1.872 -1.804 0.00 0.00 +0.084 C BRANCH 45 46 ATOM 46 N LIG 1 4.331 -2.797 -0.779 0.00 0.00 -0.302 NA ATOM 47 C LIG 1 5.803 -2.847 -0.779 0.00 0.00 +0.084 C ATOM 48 C LIG 1 6.378 -4.037 -1.544 0.00 0.00 +0.015 C ATOM 49 C LIG 1 5.899 -5.364 -0.955 0.00 0.00 +0.002 C ATOM 50 C LIG 1 4.556 -5.229 -0.240 0.00 0.00 +0.015 C ATOM 51 C LIG 1 3.704 -4.128 -0.870 0.00 0.00 +0.084 C ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 36 42 ENDBRANCH 1 36 TORSDOF 13