REMARK Name = BDB051699 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.723 -1.379 0.783 0.00 0.00 -0.311 N ATOM 2 H LIG 1 -0.784 -0.473 1.234 0.00 0.00 +0.149 HD ENDROOT BRANCH 1 10 ATOM 3 C LIG 1 -7.299 0.669 0.613 0.00 0.00 +0.151 A ATOM 4 C LIG 1 -6.495 -0.233 -0.124 0.00 0.00 +0.012 A ATOM 5 C LIG 1 -6.743 -1.018 -1.366 0.00 0.00 +0.044 C ATOM 6 C LIG 1 -5.793 -2.241 -1.460 0.00 0.00 +0.043 C ATOM 7 C LIG 1 -4.404 -1.999 -0.922 0.00 0.00 -0.001 A ATOM 8 C LIG 1 -4.156 -1.072 0.080 0.00 0.00 +0.097 A ATOM 9 N LIG 1 -2.958 -0.855 0.643 0.00 0.00 -0.213 NA ATOM 10 C LIG 1 -1.954 -1.614 0.193 0.00 0.00 +0.216 A ATOM 11 N LIG 1 -2.082 -2.546 -0.765 0.00 0.00 -0.223 NA ATOM 12 C LIG 1 -3.306 -2.728 -1.298 0.00 0.00 +0.120 A ATOM 13 C LIG 1 -5.274 -0.261 0.522 0.00 0.00 +0.091 A ATOM 14 N LIG 1 -5.392 0.583 1.585 0.00 0.00 -0.264 N ATOM 15 C LIG 1 -4.394 0.891 2.583 0.00 0.00 +0.173 C ATOM 16 N LIG 1 -6.615 1.158 1.673 0.00 0.00 -0.166 NA BRANCH 3 20 ATOM 17 C LIG 1 -10.536 2.433 1.255 0.00 0.00 +0.128 C ATOM 18 N LIG 1 -9.167 2.001 1.239 0.00 0.00 -0.313 N ATOM 19 H LIG 1 -8.542 2.205 2.015 0.00 0.00 +0.149 HD ATOM 20 C LIG 1 -8.689 1.075 0.339 0.00 0.00 +0.264 C ATOM 21 O LIG 1 -9.349 0.621 -0.591 0.00 0.00 -0.268 OA ENDBRANCH 3 20 ENDBRANCH 1 10 BRANCH 1 22 ATOM 22 C LIG 1 0.461 -1.609 -0.037 0.00 0.00 +0.076 C ATOM 23 C LIG 1 1.684 -1.674 0.896 0.00 0.00 +0.041 C ATOM 24 C LIG 1 2.970 -1.813 0.085 0.00 0.00 +0.109 C ATOM 25 N LIG 1 3.068 -0.713 -0.876 0.00 0.00 -0.301 N ATOM 26 C LIG 1 3.785 0.462 -0.657 0.00 0.00 +0.219 C ATOM 27 O LIG 1 3.502 1.505 -1.248 0.00 0.00 -0.275 OA ATOM 28 C LIG 1 1.958 -0.669 -1.826 0.00 0.00 +0.109 C ATOM 29 C LIG 1 0.636 -0.495 -1.083 0.00 0.00 +0.041 C BRANCH 26 30 ATOM 30 C LIG 1 4.966 0.416 0.320 0.00 0.00 +0.078 C ATOM 31 C LIG 1 6.089 -0.495 -0.195 0.00 0.00 +0.030 C ATOM 32 C LIG 1 6.853 0.130 -1.357 0.00 0.00 +0.110 C ATOM 33 N LIG 1 7.352 1.459 -0.986 0.00 0.00 -0.181 NA ATOM 34 C LIG 1 6.333 2.415 -0.526 0.00 0.00 +0.110 C ATOM 35 C LIG 1 5.519 1.821 0.621 0.00 0.00 +0.030 C BRANCH 33 36 ATOM 36 S LIG 1 8.985 1.748 -0.750 0.00 0.00 +0.029 S ATOM 37 O LIG 1 9.213 3.176 -0.812 0.00 0.00 -0.158 OA ATOM 38 O LIG 1 9.738 0.833 -1.581 0.00 0.00 -0.158 OA ATOM 39 C LIG 1 9.215 1.245 0.941 0.00 0.00 +0.215 C ENDBRANCH 33 36 ENDBRANCH 26 30 ENDBRANCH 1 22 TORSDOF 5