REMARK Name = BDB052118 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.407 1.563 -0.252 0.00 0.00 +0.237 C ATOM 2 N LIG 1 -0.349 1.399 1.129 0.00 0.00 -0.291 N ATOM 3 C LIG 1 0.735 1.982 1.936 0.00 0.00 +0.132 C ATOM 4 C LIG 1 0.517 1.387 3.332 0.00 0.00 +0.031 C ATOM 5 C LIG 1 -1.001 1.263 3.424 0.00 0.00 +0.021 C ATOM 6 C LIG 1 -1.447 0.973 1.992 0.00 0.00 +0.108 C ATOM 7 O LIG 1 0.564 1.964 -0.899 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 2.139 1.711 1.444 0.00 0.00 +0.101 A ATOM 9 S LIG 1 3.076 3.029 0.809 0.00 0.00 -0.059 S ATOM 10 C LIG 1 4.344 1.938 0.434 0.00 0.00 +0.116 A ATOM 11 C LIG 1 4.035 0.672 0.918 0.00 0.00 +0.097 A ATOM 12 N LIG 1 2.772 0.546 1.491 0.00 0.00 -0.241 NA BRANCH 11 13 ATOM 13 C LIG 1 4.949 -0.465 0.853 0.00 0.00 +0.010 A ATOM 14 C LIG 1 4.639 -1.637 0.103 0.00 0.00 -0.009 A ATOM 15 C LIG 1 5.612 -2.667 0.042 0.00 0.00 -0.017 A ATOM 16 C LIG 1 5.363 -3.827 -0.711 0.00 0.00 +0.008 A ATOM 17 C LIG 1 4.158 -3.996 -1.400 0.00 0.00 +0.001 A ATOM 18 C LIG 1 3.188 -3.006 -1.343 0.00 0.00 +0.001 A ATOM 19 C LIG 1 6.834 -2.527 0.722 0.00 0.00 +0.008 A ATOM 20 C LIG 1 7.112 -1.385 1.468 0.00 0.00 +0.001 A ATOM 21 C LIG 1 3.426 -1.839 -0.607 0.00 0.00 +0.009 A ATOM 22 C LIG 1 6.168 -0.361 1.535 0.00 0.00 +0.011 A ENDBRANCH 11 13 BRANCH 10 23 ATOM 23 C LIG 1 5.532 2.333 -0.250 0.00 0.00 +0.109 C ATOM 24 N LIG 1 6.505 2.653 -0.785 0.00 0.00 -0.190 NA ENDBRANCH 10 23 ENDBRANCH 3 8 BRANCH 1 25 ATOM 25 C LIG 1 -1.726 1.233 -1.012 0.00 0.00 +0.162 C BRANCH 25 26 ATOM 26 C LIG 1 -2.788 2.347 -0.782 0.00 0.00 +0.023 C ATOM 27 C LIG 1 -2.814 3.331 -1.969 0.00 0.00 +0.034 C ATOM 28 C LIG 1 -4.136 4.092 -2.072 0.00 0.00 +0.160 C ATOM 29 O LIG 1 -4.701 4.295 -0.784 0.00 0.00 -0.380 OA ATOM 30 C LIG 1 -5.128 3.074 -0.175 0.00 0.00 +0.160 C ATOM 31 C LIG 1 -4.215 1.880 -0.485 0.00 0.00 +0.034 C ENDBRANCH 25 26 BRANCH 25 33 ATOM 32 C LIG 1 -2.850 -0.845 -1.724 0.00 0.00 +0.230 C ATOM 33 N LIG 1 -2.160 -0.138 -0.751 0.00 0.00 -0.302 N ATOM 34 H LIG 1 -1.556 -0.740 -0.190 0.00 0.00 +0.150 HD ATOM 35 O LIG 1 -3.328 -0.314 -2.727 0.00 0.00 -0.274 OA BRANCH 32 36 ATOM 36 C LIG 1 -2.855 -2.378 -1.478 0.00 0.00 +0.137 C ATOM 37 C LIG 1 -4.021 -3.033 -2.232 0.00 0.00 +0.034 C BRANCH 36 39 ATOM 38 C LIG 1 -2.531 -4.029 0.304 0.00 0.00 +0.101 C ATOM 39 N LIG 1 -2.871 -2.644 -0.018 0.00 0.00 -0.309 NA ATOM 40 H LIG 1 -3.805 -2.425 0.353 0.00 0.00 +0.122 HD ENDBRANCH 36 39 ENDBRANCH 32 36 ENDBRANCH 25 33 ENDBRANCH 1 25 TORSDOF 8