REMARK Name = BDB031877 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.830 -0.594 0.115 0.00 0.00 +0.152 A ATOM 2 C LIG 1 0.387 -0.959 0.777 0.00 0.00 +0.041 A ATOM 3 C LIG 1 1.093 -1.714 -0.149 0.00 0.00 +0.068 A ATOM 4 C LIG 1 2.352 -2.267 0.111 0.00 0.00 +0.031 A ATOM 5 C LIG 1 2.947 -2.034 1.366 0.00 0.00 -0.041 A ATOM 6 C LIG 1 2.230 -1.286 2.314 0.00 0.00 +0.005 A ATOM 7 N LIG 1 0.295 -1.750 -1.255 0.00 0.00 -0.275 N ATOM 8 H LIG 1 0.487 -2.211 -2.137 0.00 0.00 +0.189 HD ATOM 9 C LIG 1 0.964 -0.742 2.042 0.00 0.00 +0.014 A ATOM 10 N LIG 1 -0.865 -1.093 -1.125 0.00 0.00 -0.158 NA ENDROOT BRANCH 5 11 ATOM 11 C LIG 1 4.307 -2.613 1.687 0.00 0.00 +0.040 C ATOM 12 C LIG 1 5.558 -2.199 0.938 0.00 0.00 +0.081 C ATOM 13 C LIG 1 5.628 -1.198 -0.181 0.00 0.00 -0.007 A ATOM 14 C LIG 1 6.571 -1.661 -1.109 0.00 0.00 +0.038 A ATOM 15 C LIG 1 6.891 -0.984 -2.267 0.00 0.00 +0.027 A ATOM 16 C LIG 1 6.234 0.226 -2.506 0.00 0.00 +0.047 A ATOM 17 C LIG 1 5.288 0.726 -1.592 0.00 0.00 +0.120 A ATOM 18 N LIG 1 7.112 -2.868 -0.663 0.00 0.00 -0.284 N ATOM 19 H LIG 1 7.825 -3.404 -1.135 0.00 0.00 +0.155 HD ATOM 20 C LIG 1 4.991 0.010 -0.422 0.00 0.00 +0.052 A ATOM 21 C LIG 1 6.575 -3.250 0.553 0.00 0.00 +0.228 C ATOM 22 O LIG 1 6.849 -4.241 1.208 0.00 0.00 -0.274 OA ATOM 23 C LIG 1 5.370 -1.773 2.366 0.00 0.00 +0.031 C BRANCH 17 24 ATOM 24 O LIG 1 4.594 1.898 -1.724 0.00 0.00 -0.495 OA ATOM 25 C LIG 1 4.816 2.655 -2.906 0.00 0.00 +0.277 C ENDBRANCH 17 24 ENDBRANCH 5 11 BRANCH 1 26 ATOM 26 N LIG 1 -1.773 0.156 0.734 0.00 0.00 -0.295 N ATOM 27 H LIG 1 -1.599 0.451 1.692 0.00 0.00 +0.154 HD BRANCH 26 32 ATOM 28 C LIG 1 -5.557 1.686 -0.394 0.00 0.00 +0.112 A ATOM 29 C LIG 1 -4.824 0.954 -1.341 0.00 0.00 -0.022 A ATOM 30 C LIG 1 -5.291 0.683 -2.743 0.00 0.00 +0.046 C ATOM 31 C LIG 1 -3.565 0.448 -0.958 0.00 0.00 +0.032 A ATOM 32 C LIG 1 -3.031 0.658 0.320 0.00 0.00 +0.075 A ATOM 33 C LIG 1 -3.784 1.411 1.248 0.00 0.00 +0.143 A ATOM 34 C LIG 1 -5.034 1.916 0.891 0.00 0.00 +0.076 A BRANCH 28 35 ATOM 35 S LIG 1 -7.163 2.396 -0.717 0.00 0.00 +0.059 S ATOM 36 O LIG 1 -7.540 2.239 -2.102 0.00 0.00 -0.153 OA ATOM 37 O LIG 1 -7.197 3.692 -0.073 0.00 0.00 -0.153 OA BRANCH 35 39 ATOM 38 C LIG 1 -8.598 0.136 -0.365 0.00 0.00 +0.127 C ATOM 39 N LIG 1 -8.166 1.406 0.202 0.00 0.00 -0.193 NA ATOM 40 H LIG 1 -8.832 1.940 0.759 0.00 0.00 +0.148 HD ENDBRANCH 35 39 ENDBRANCH 28 35 BRANCH 33 41 ATOM 41 O LIG 1 -3.188 1.579 2.479 0.00 0.00 -0.493 OA ATOM 42 C LIG 1 -3.857 2.421 3.412 0.00 0.00 +0.277 C ENDBRANCH 33 41 ENDBRANCH 26 32 ENDBRANCH 1 26 TORSDOF 7