REMARK Name = BDB033237 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.698 1.927 2.415 0.00 0.00 +0.186 A ATOM 2 C LIG 1 -1.835 0.882 2.754 0.00 0.00 +0.167 A ATOM 3 N LIG 1 -1.992 0.188 3.908 0.00 0.00 -0.217 NA ATOM 4 C LIG 1 -2.998 0.545 4.715 0.00 0.00 +0.223 A ATOM 5 N LIG 1 -3.872 1.532 4.491 0.00 0.00 -0.240 NA ATOM 6 C LIG 1 -3.687 2.211 3.341 0.00 0.00 +0.162 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -0.737 0.519 1.947 0.00 0.00 -0.311 N ATOM 8 C LIG 1 -0.603 0.622 0.522 0.00 0.00 +0.115 C ATOM 9 C LIG 1 0.565 -0.391 0.633 0.00 0.00 +0.004 C ATOM 10 C LIG 1 0.535 -1.542 -0.381 0.00 0.00 +0.025 C ATOM 11 C LIG 1 1.592 -1.301 -1.457 0.00 0.00 +0.085 C ATOM 12 N LIG 1 2.968 -1.308 -0.914 0.00 0.00 -0.300 NA ATOM 13 C LIG 1 3.038 -0.756 0.455 0.00 0.00 +0.085 C ATOM 14 C LIG 1 1.948 0.282 0.725 0.00 0.00 +0.025 C ATOM 15 C LIG 1 -0.081 -0.757 1.994 0.00 0.00 +0.115 C BRANCH 12 16 ATOM 16 C LIG 1 3.593 -2.648 -1.018 0.00 0.00 +0.116 C BRANCH 16 17 ATOM 17 C LIG 1 5.127 -2.694 -1.261 0.00 0.00 +0.132 C ATOM 18 O LIG 1 5.417 -2.074 -2.526 0.00 0.00 -0.374 OA ATOM 19 C LIG 1 6.814 -1.944 -2.768 0.00 0.00 +0.180 C ATOM 20 C LIG 1 7.469 -0.945 -1.796 0.00 0.00 +0.102 C ATOM 21 C LIG 1 6.660 -0.814 -0.502 0.00 0.00 +0.025 C ATOM 22 C LIG 1 5.997 -2.137 -0.125 0.00 0.00 +0.034 C BRANCH 20 23 ATOM 23 N LIG 1 8.843 -1.405 -1.493 0.00 0.00 -0.190 NA ATOM 24 H LIG 1 8.948 -2.233 -0.904 0.00 0.00 +0.148 HD BRANCH 23 25 ATOM 25 S LIG 1 10.054 -0.278 -1.227 0.00 0.00 +0.027 S ATOM 26 O LIG 1 9.462 0.911 -0.656 0.00 0.00 -0.158 OA ATOM 27 O LIG 1 11.114 -1.000 -0.558 0.00 0.00 -0.158 OA ATOM 28 C LIG 1 10.589 0.076 -2.888 0.00 0.00 +0.214 C ENDBRANCH 23 25 ENDBRANCH 20 23 ENDBRANCH 16 17 ENDBRANCH 12 16 ENDBRANCH 2 7 BRANCH 1 29 ATOM 29 O LIG 1 -2.498 2.623 1.247 0.00 0.00 -0.450 OA BRANCH 29 31 ATOM 30 C LIG 1 -4.539 2.824 -0.054 0.00 0.00 +0.082 A ATOM 31 C LIG 1 -3.536 3.377 0.754 0.00 0.00 +0.141 A ATOM 32 C LIG 1 -3.520 4.753 1.013 0.00 0.00 +0.050 A ATOM 33 C LIG 1 -4.526 5.566 0.491 0.00 0.00 +0.042 A ATOM 34 C LIG 1 -5.519 5.006 -0.308 0.00 0.00 +0.124 A ATOM 35 F LIG 1 -6.472 5.795 -0.820 0.00 0.00 -0.205 F ATOM 36 C LIG 1 -5.531 3.646 -0.600 0.00 0.00 +0.055 A BRANCH 30 38 ATOM 37 N LIG 1 -5.502 0.524 0.007 0.00 0.00 -0.291 N ATOM 38 C LIG 1 -4.502 1.403 -0.445 0.00 0.00 +0.251 C ATOM 39 O LIG 1 -3.585 1.076 -1.193 0.00 0.00 -0.270 OA BRANCH 37 40 ATOM 40 C LIG 1 -5.545 -0.899 -0.483 0.00 0.00 +0.088 C ATOM 41 C LIG 1 -5.357 -1.159 -1.992 0.00 0.00 +0.098 C ATOM 42 C LIG 1 -4.532 -2.408 -1.600 0.00 0.00 +0.252 C ATOM 43 F LIG 1 -3.430 -2.650 -2.344 0.00 0.00 -0.206 F ATOM 44 F LIG 1 -5.233 -3.566 -1.560 0.00 0.00 -0.206 F ATOM 45 C LIG 1 -4.286 -1.749 -0.224 0.00 0.00 +0.098 C ENDBRANCH 37 40 BRANCH 37 47 ATOM 46 C LIG 1 -7.906 0.983 0.472 0.00 0.00 +0.028 C ATOM 47 C LIG 1 -6.493 0.898 1.052 0.00 0.00 +0.070 C ATOM 48 C LIG 1 -6.449 -0.052 2.254 0.00 0.00 +0.028 C ENDBRANCH 37 47 ENDBRANCH 30 38 ENDBRANCH 29 31 ENDBRANCH 1 29 TORSDOF 10