REMARK Name = BDB036647 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.271 -4.231 1.255 0.00 0.00 -0.196 N ATOM 2 H LIG 1 -0.114 -5.036 0.762 0.00 0.00 +0.175 HD ENDROOT BRANCH 1 8 ATOM 3 C LIG 1 2.713 -0.168 1.639 0.00 0.00 +0.142 A ATOM 4 C LIG 1 3.353 0.101 0.400 0.00 0.00 +0.078 A ATOM 5 C LIG 1 3.202 -0.796 -0.664 0.00 0.00 +0.076 A ATOM 6 C LIG 1 2.423 -1.928 -0.436 0.00 0.00 +0.171 A ATOM 7 C LIG 1 1.780 -2.225 0.753 0.00 0.00 +0.068 A ATOM 8 C LIG 1 1.112 -3.449 0.471 0.00 0.00 +0.188 A ATOM 9 N LIG 1 1.371 -3.872 -0.771 0.00 0.00 -0.061 NA ATOM 10 O LIG 1 2.175 -2.907 -1.343 0.00 0.00 -0.353 OA ATOM 11 C LIG 1 1.939 -1.327 1.825 0.00 0.00 +0.062 A BRANCH 3 13 ATOM 12 C LIG 1 2.317 0.566 3.881 0.00 0.00 +0.277 C ATOM 13 O LIG 1 2.917 0.793 2.609 0.00 0.00 -0.493 OA ENDBRANCH 3 13 BRANCH 4 14 ATOM 14 N LIG 1 4.134 1.283 0.304 0.00 0.00 -0.297 N ATOM 15 H LIG 1 3.958 1.868 1.124 0.00 0.00 +0.154 HD BRANCH 14 16 ATOM 16 C LIG 1 5.137 1.588 -0.551 0.00 0.00 +0.119 A ATOM 17 N LIG 1 5.639 2.866 -0.585 0.00 0.00 -0.264 N ATOM 18 H LIG 1 5.331 3.662 -0.041 0.00 0.00 +0.190 HD ATOM 19 N LIG 1 6.638 3.046 -1.466 0.00 0.00 -0.177 NA ATOM 20 C LIG 1 6.787 1.834 -2.000 0.00 0.00 +0.068 A ATOM 21 C LIG 1 5.893 0.888 -1.466 0.00 0.00 +0.068 A BRANCH 20 22 ATOM 22 C LIG 1 7.860 1.509 -3.070 0.00 0.00 +0.040 C ATOM 23 C LIG 1 8.003 2.414 -4.267 0.00 0.00 +0.010 C ATOM 24 C LIG 1 7.424 1.041 -4.435 0.00 0.00 +0.010 C ENDBRANCH 20 22 ENDBRANCH 14 16 ENDBRANCH 4 14 ENDBRANCH 1 8 BRANCH 1 25 ATOM 25 S LIG 1 -0.842 -3.624 2.352 0.00 0.00 +0.081 S ATOM 26 O LIG 1 -0.091 -3.154 3.497 0.00 0.00 -0.150 OA ATOM 27 O LIG 1 -1.854 -4.646 2.534 0.00 0.00 -0.150 OA BRANCH 25 28 ATOM 28 C LIG 1 -1.625 -2.264 1.517 0.00 0.00 +0.191 A ATOM 29 C LIG 1 -1.728 -1.008 2.121 0.00 0.00 +0.151 A ATOM 30 C LIG 1 -2.272 0.074 1.420 0.00 0.00 +0.053 A ATOM 31 C LIG 1 -2.766 -0.090 0.122 0.00 0.00 -0.024 A ATOM 32 C LIG 1 -2.711 -1.375 -0.453 0.00 0.00 +0.053 A ATOM 33 C LIG 1 -2.144 -2.462 0.226 0.00 0.00 +0.151 A BRANCH 29 34 ATOM 34 O LIG 1 -1.256 -0.738 3.376 0.00 0.00 -0.493 OA ATOM 35 C LIG 1 -2.284 -0.934 4.351 0.00 0.00 +0.277 C ENDBRANCH 29 34 BRANCH 31 36 ATOM 36 C LIG 1 -3.392 1.049 -0.687 0.00 0.00 +0.084 C ATOM 37 C LIG 1 -2.983 2.460 -0.226 0.00 0.00 +0.029 C BRANCH 36 38 ATOM 38 N LIG 1 -4.845 0.847 -0.838 0.00 0.00 -0.291 NA ATOM 39 C LIG 1 -5.617 0.884 0.418 0.00 0.00 +0.113 C ATOM 40 C LIG 1 -7.124 1.005 0.138 0.00 0.00 +0.175 C ATOM 41 O LIG 1 -7.472 2.229 -0.521 0.00 0.00 -0.377 OA ATOM 42 C LIG 1 -6.413 2.759 -1.328 0.00 0.00 +0.175 C ATOM 43 C LIG 1 -5.471 1.679 -1.883 0.00 0.00 +0.113 C ENDBRANCH 36 38 ENDBRANCH 31 36 BRANCH 33 44 ATOM 44 O LIG 1 -2.068 -3.725 -0.299 0.00 0.00 -0.493 OA ATOM 45 C LIG 1 -2.481 -3.918 -1.647 0.00 0.00 +0.277 C ENDBRANCH 33 44 ENDBRANCH 25 28 ENDBRANCH 1 25 TORSDOF 11