REMARK Name = BDB033259 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.962 -1.083 2.751 0.00 0.00 +0.186 A ATOM 2 C LIG 1 -1.671 -0.698 2.387 0.00 0.00 +0.167 A ATOM 3 N LIG 1 -0.995 0.247 3.083 0.00 0.00 -0.217 NA ATOM 4 C LIG 1 -1.617 0.809 4.127 0.00 0.00 +0.223 A ATOM 5 N LIG 1 -2.849 0.519 4.556 0.00 0.00 -0.240 NA ATOM 6 C LIG 1 -3.488 -0.441 3.858 0.00 0.00 +0.162 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -0.995 -1.301 1.303 0.00 0.00 -0.311 N ATOM 8 C LIG 1 -1.564 -1.644 0.027 0.00 0.00 +0.115 C ATOM 9 C LIG 1 -0.124 -1.648 -0.532 0.00 0.00 +0.004 C ATOM 10 C LIG 1 0.532 -3.034 -0.564 0.00 0.00 +0.025 C ATOM 11 C LIG 1 2.000 -2.906 -0.976 0.00 0.00 +0.085 C ATOM 12 N LIG 1 2.133 -2.196 -2.249 0.00 0.00 -0.300 NA ATOM 13 C LIG 1 1.516 -0.869 -2.250 0.00 0.00 +0.085 C ATOM 14 C LIG 1 0.033 -0.954 -1.884 0.00 0.00 +0.025 C ATOM 15 C LIG 1 0.200 -0.773 0.704 0.00 0.00 +0.115 C BRANCH 12 16 ATOM 16 C LIG 1 3.485 -2.234 -2.831 0.00 0.00 +0.116 C BRANCH 16 17 ATOM 17 C LIG 1 4.551 -1.135 -2.552 0.00 0.00 +0.132 C ATOM 18 O LIG 1 4.164 0.114 -3.132 0.00 0.00 -0.374 OA ATOM 19 C LIG 1 5.251 1.043 -3.248 0.00 0.00 +0.180 C ATOM 20 C LIG 1 6.166 1.095 -2.007 0.00 0.00 +0.103 C ATOM 21 C LIG 1 5.481 0.466 -0.796 0.00 0.00 +0.025 C ATOM 22 C LIG 1 4.918 -0.930 -1.081 0.00 0.00 +0.034 C BRANCH 20 23 ATOM 23 N LIG 1 7.445 0.367 -2.242 0.00 0.00 -0.174 NA ATOM 24 H LIG 1 7.343 -0.520 -2.734 0.00 0.00 +0.149 HD BRANCH 23 25 ATOM 25 S LIG 1 8.691 1.213 -2.981 0.00 0.00 +0.097 S ATOM 26 O LIG 1 9.519 0.206 -3.599 0.00 0.00 -0.141 OA ATOM 27 O LIG 1 8.115 2.303 -3.728 0.00 0.00 -0.141 OA BRANCH 25 28 ATOM 28 N LIG 1 9.488 1.808 -1.658 0.00 0.00 -0.167 NA ATOM 29 C LIG 1 10.144 1.037 -0.573 0.00 0.00 +0.112 C ATOM 30 C LIG 1 10.146 2.308 0.296 0.00 0.00 +0.034 C ATOM 31 C LIG 1 9.067 2.829 -0.672 0.00 0.00 +0.112 C ENDBRANCH 25 28 ENDBRANCH 23 25 ENDBRANCH 20 23 ENDBRANCH 16 17 ENDBRANCH 12 16 ENDBRANCH 2 7 BRANCH 1 32 ATOM 32 O LIG 1 -3.592 -2.081 2.046 0.00 0.00 -0.450 OA BRANCH 32 34 ATOM 33 C LIG 1 -5.853 -1.512 1.391 0.00 0.00 +0.082 A ATOM 34 C LIG 1 -4.948 -2.222 2.191 0.00 0.00 +0.141 A ATOM 35 C LIG 1 -5.419 -3.160 3.116 0.00 0.00 +0.050 A ATOM 36 C LIG 1 -6.792 -3.355 3.266 0.00 0.00 +0.042 A ATOM 37 C LIG 1 -7.682 -2.635 2.473 0.00 0.00 +0.124 A ATOM 38 F LIG 1 -8.998 -2.837 2.613 0.00 0.00 -0.205 F ATOM 39 C LIG 1 -7.229 -1.723 1.528 0.00 0.00 +0.055 A BRANCH 33 41 ATOM 40 N LIG 1 -5.625 0.766 0.430 0.00 0.00 -0.290 N ATOM 41 C LIG 1 -5.386 -0.612 0.321 0.00 0.00 +0.251 C ATOM 42 O LIG 1 -4.860 -1.153 -0.647 0.00 0.00 -0.270 OA BRANCH 40 43 ATOM 43 C LIG 1 -6.054 1.409 1.686 0.00 0.00 +0.104 C ATOM 44 C LIG 1 -7.437 2.055 1.655 0.00 0.00 +0.182 C ATOM 45 O LIG 1 -7.446 3.060 2.684 0.00 0.00 -0.378 OA ATOM 46 C LIG 1 -6.107 3.219 3.179 0.00 0.00 +0.162 C ATOM 47 C LIG 1 -5.188 2.558 2.174 0.00 0.00 +0.053 C ENDBRANCH 40 43 BRANCH 40 49 ATOM 48 C LIG 1 -3.901 1.718 -1.119 0.00 0.00 +0.028 C ATOM 49 C LIG 1 -5.383 1.624 -0.754 0.00 0.00 +0.071 C ATOM 50 C LIG 1 -6.233 1.210 -1.960 0.00 0.00 +0.028 C ENDBRANCH 40 49 ENDBRANCH 33 41 ENDBRANCH 32 34 ENDBRANCH 1 32 TORSDOF 11