REMARK Name = BDB043492 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -0.330 -1.544 -0.217 0.00 0.00 -0.274 OA ATOM 2 C LIG 1 0.154 -0.492 -0.629 0.00 0.00 +0.231 C ATOM 3 N LIG 1 1.500 -0.333 -0.882 0.00 0.00 -0.304 N ATOM 4 H LIG 1 1.860 0.608 -1.056 0.00 0.00 +0.149 HD ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -0.685 0.761 -0.875 0.00 0.00 +0.200 C BRANCH 5 6 ATOM 6 N LIG 1 -2.092 0.432 -0.763 0.00 0.00 -0.305 N ATOM 7 H LIG 1 -2.303 -0.368 -0.173 0.00 0.00 +0.149 HD ATOM 8 C LIG 1 -3.045 1.408 -0.918 0.00 0.00 +0.232 C ATOM 9 O LIG 1 -2.783 2.548 -1.305 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 C LIG 1 -4.483 0.975 -0.606 0.00 0.00 +0.167 C BRANCH 10 11 ATOM 11 N LIG 1 -5.154 2.130 0.077 0.00 0.00 -0.168 NA ATOM 12 H LIG 1 -4.837 3.006 -0.356 0.00 0.00 +0.150 HD BRANCH 11 13 ATOM 13 S LIG 1 -4.843 2.237 1.720 0.00 0.00 +0.098 S ATOM 14 O LIG 1 -3.450 1.924 1.937 0.00 0.00 -0.141 OA ATOM 15 O LIG 1 -5.426 3.461 2.205 0.00 0.00 -0.141 OA BRANCH 13 16 ATOM 16 N LIG 1 -5.763 0.945 2.281 0.00 0.00 -0.162 NA ATOM 17 C LIG 1 -7.232 1.041 2.007 0.00 0.00 +0.138 C ATOM 18 C LIG 1 -7.984 -0.021 2.813 0.00 0.00 +0.177 C ATOM 19 O LIG 1 -7.863 0.158 4.234 0.00 0.00 -0.377 OA ATOM 20 C LIG 1 -6.673 0.862 4.614 0.00 0.00 +0.177 C ATOM 21 C LIG 1 -5.481 0.553 3.702 0.00 0.00 +0.138 C ENDBRANCH 13 16 ENDBRANCH 11 13 ENDBRANCH 10 11 BRANCH 10 22 ATOM 22 C LIG 1 -5.179 0.651 -1.935 0.00 0.00 +0.065 C BRANCH 22 23 ATOM 23 C LIG 1 -6.496 -0.070 -1.760 0.00 0.00 -0.045 A ATOM 24 C LIG 1 -7.711 0.612 -1.905 0.00 0.00 +0.004 A ATOM 25 C LIG 1 -8.921 -0.057 -1.719 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -8.931 -1.411 -1.391 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -7.729 -2.101 -1.249 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -6.518 -1.434 -1.433 0.00 0.00 +0.004 A ENDBRANCH 22 23 ENDBRANCH 10 22 ENDBRANCH 8 10 ENDBRANCH 5 6 ENDBRANCH 2 5 BRANCH 3 29 ATOM 29 C LIG 1 2.464 -1.399 -0.638 0.00 0.00 +0.146 C BRANCH 29 30 ATOM 30 C LIG 1 3.199 -1.314 0.716 0.00 0.00 +0.231 C ATOM 31 O LIG 1 4.096 -2.125 0.987 0.00 0.00 -0.289 OA BRANCH 30 32 ATOM 32 C LIG 1 2.850 -0.191 1.681 0.00 0.00 +0.381 C ATOM 33 F LIG 1 3.356 -0.454 2.935 0.00 0.00 -0.187 F ATOM 34 F LIG 1 1.501 -0.076 1.882 0.00 0.00 -0.187 F BRANCH 32 35 ATOM 35 C LIG 1 3.437 1.138 1.162 0.00 0.00 +0.290 C ATOM 36 N LIG 1 4.204 1.824 2.087 0.00 0.00 -0.309 N ATOM 37 H LIG 1 4.388 1.377 2.981 0.00 0.00 +0.149 HD ATOM 38 O LIG 1 3.245 1.559 0.021 0.00 0.00 -0.269 OA BRANCH 36 39 ATOM 39 C LIG 1 4.969 3.005 1.738 0.00 0.00 +0.119 C BRANCH 39 40 ATOM 40 C LIG 1 6.301 2.692 1.025 0.00 0.00 +0.103 C BRANCH 40 41 ATOM 41 N LIG 1 7.286 1.875 1.740 0.00 0.00 -0.297 NA ATOM 42 C LIG 1 7.109 0.419 1.675 0.00 0.00 +0.112 C ATOM 43 C LIG 1 7.044 -0.259 3.055 0.00 0.00 +0.175 C ATOM 44 O LIG 1 8.148 0.058 3.909 0.00 0.00 -0.377 OA ATOM 45 C LIG 1 8.680 1.372 3.704 0.00 0.00 +0.175 C ATOM 46 C LIG 1 7.677 2.349 3.069 0.00 0.00 +0.112 C ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 36 39 ENDBRANCH 32 35 ENDBRANCH 30 32 ENDBRANCH 29 30 BRANCH 29 47 ATOM 47 C LIG 1 3.511 -1.446 -1.770 0.00 0.00 +0.033 C BRANCH 47 48 ATOM 48 C LIG 1 2.933 -1.567 -3.200 0.00 0.00 -0.009 C ATOM 49 C LIG 1 4.067 -1.617 -4.247 0.00 0.00 +0.003 C ATOM 50 C LIG 1 4.449 -3.046 -4.619 0.00 0.00 +0.000 C ATOM 51 C LIG 1 3.269 -3.821 -5.209 0.00 0.00 +0.000 C ATOM 52 C LIG 1 1.909 -3.289 -4.761 0.00 0.00 +0.000 C ATOM 53 C LIG 1 1.966 -2.758 -3.333 0.00 0.00 +0.003 C ENDBRANCH 47 48 ENDBRANCH 29 47 ENDBRANCH 3 29 TORSDOF 17