REMARK Name = BDB020361 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.459 -1.756 -0.042 0.00 0.00 -0.282 N ATOM 2 C LIG 1 1.440 -1.649 1.008 0.00 0.00 +0.141 C ATOM 3 C LIG 1 0.283 -0.746 0.552 0.00 0.00 +0.179 C ATOM 4 N LIG 1 -0.369 -1.322 -0.655 0.00 0.00 -0.286 N ATOM 5 C LIG 1 -1.700 -1.135 -1.003 0.00 0.00 +0.233 C ATOM 6 O LIG 1 -2.201 -1.751 -1.951 0.00 0.00 -0.274 OA ATOM 7 C LIG 1 0.435 -2.263 -1.449 0.00 0.00 +0.127 C ATOM 8 C LIG 1 1.946 -1.970 -1.412 0.00 0.00 +0.128 C ENDROOT BRANCH 1 13 ATOM 9 C LIG 1 6.443 -0.322 1.963 0.00 0.00 +0.037 C ATOM 10 C LIG 1 5.481 -0.150 0.798 0.00 0.00 +0.152 C ATOM 11 C LIG 1 5.827 -1.022 -0.407 0.00 0.00 +0.232 C ATOM 12 O LIG 1 4.527 -1.309 -0.921 0.00 0.00 -0.455 OA ATOM 13 C LIG 1 3.694 -1.202 0.144 0.00 0.00 +0.282 C ATOM 14 N LIG 1 4.132 -0.600 1.206 0.00 0.00 -0.230 NA BRANCH 11 15 ATOM 15 C LIG 1 6.693 -0.449 -1.519 0.00 0.00 +0.012 A ATOM 16 C LIG 1 6.859 -1.159 -2.734 0.00 0.00 +0.058 A ATOM 17 C LIG 1 7.664 -0.639 -3.760 0.00 0.00 +0.019 A ATOM 18 C LIG 1 8.326 0.576 -3.594 0.00 0.00 +0.001 A ATOM 19 C LIG 1 8.187 1.275 -2.401 0.00 0.00 +0.000 A ATOM 20 C LIG 1 7.383 0.768 -1.373 0.00 0.00 +0.008 A BRANCH 16 21 ATOM 21 C LIG 1 6.242 -2.439 -2.960 0.00 0.00 +0.100 C ATOM 22 N LIG 1 5.773 -3.483 -3.152 0.00 0.00 -0.191 NA ENDBRANCH 16 21 ENDBRANCH 11 15 ENDBRANCH 1 13 BRANCH 3 23 ATOM 23 C LIG 1 0.748 0.707 0.269 0.00 0.00 +0.235 C ATOM 24 N LIG 1 1.452 1.322 1.282 0.00 0.00 -0.309 N ATOM 25 H LIG 1 1.987 0.748 1.925 0.00 0.00 +0.149 HD ATOM 26 O LIG 1 0.430 1.319 -0.752 0.00 0.00 -0.274 OA BRANCH 24 27 ATOM 27 C LIG 1 1.941 2.672 1.108 0.00 0.00 +0.146 C BRANCH 27 28 ATOM 28 C LIG 1 2.451 3.157 2.426 0.00 0.00 +0.007 A ATOM 29 S LIG 1 1.437 4.063 3.467 0.00 0.00 -0.100 S ATOM 30 C LIG 1 2.658 4.190 4.655 0.00 0.00 +0.045 A ATOM 31 C LIG 1 3.823 3.564 4.270 0.00 0.00 +0.008 A ATOM 32 C LIG 1 3.704 2.968 2.982 0.00 0.00 +0.013 A ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 3 23 BRANCH 5 33 ATOM 33 C LIG 1 -2.560 -0.163 -0.152 0.00 0.00 +0.141 C BRANCH 33 34 ATOM 34 N LIG 1 -2.924 -0.770 1.162 0.00 0.00 -0.303 NA ATOM 35 H LIG 1 -3.389 -0.039 1.702 0.00 0.00 +0.123 HD BRANCH 34 36 ATOM 36 C LIG 1 -3.799 -1.957 1.108 0.00 0.00 +0.054 C ATOM 37 C LIG 1 -4.718 -1.960 2.352 0.00 0.00 +0.019 C ATOM 38 C LIG 1 -3.955 -2.209 3.659 0.00 0.00 +0.002 C ATOM 39 C LIG 1 -3.146 -3.505 3.593 0.00 0.00 +0.000 C ATOM 40 C LIG 1 -2.231 -3.540 2.373 0.00 0.00 +0.002 C ATOM 41 C LIG 1 -3.005 -3.277 1.080 0.00 0.00 +0.019 C ENDBRANCH 34 36 ENDBRANCH 33 34 BRANCH 33 42 ATOM 42 C LIG 1 -3.792 0.346 -0.932 0.00 0.00 +0.028 C BRANCH 42 43 ATOM 43 C LIG 1 -3.402 1.328 -2.048 0.00 0.00 +0.003 C BRANCH 43 44 ATOM 44 C LIG 1 -4.545 1.626 -3.021 0.00 0.00 +0.017 C BRANCH 44 45 ATOM 45 C LIG 1 -5.771 2.250 -2.355 0.00 0.00 +0.105 C BRANCH 45 46 ATOM 46 N LIG 1 -6.747 2.601 -3.394 0.00 0.00 -0.195 NA ATOM 47 H LIG 1 -6.952 1.906 -4.111 0.00 0.00 +0.148 HD BRANCH 46 48 ATOM 48 S LIG 1 -8.048 3.582 -3.004 0.00 0.00 +0.027 S ATOM 49 O LIG 1 -8.830 3.711 -4.213 0.00 0.00 -0.158 OA ATOM 50 O LIG 1 -7.552 4.734 -2.284 0.00 0.00 -0.158 OA ATOM 51 C LIG 1 -8.969 2.565 -1.868 0.00 0.00 +0.214 C ENDBRANCH 46 48 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 33 42 ENDBRANCH 5 33 TORSDOF 15