REMARK Name = BDB041572 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.165 -0.113 0.248 0.00 0.00 +0.130 A ATOM 2 N LIG 1 -2.720 -1.018 1.069 0.00 0.00 -0.225 NA ATOM 3 C LIG 1 -3.967 -0.814 1.521 0.00 0.00 +0.099 A ATOM 4 C LIG 1 -4.708 0.310 1.185 0.00 0.00 +0.039 A ATOM 5 C LIG 1 -4.174 1.289 0.333 0.00 0.00 -0.031 A ATOM 6 C LIG 1 -2.865 1.040 -0.127 0.00 0.00 +0.048 A ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 3.415 -1.760 -1.354 0.00 0.00 -0.032 A ATOM 8 C LIG 1 3.350 -0.592 -2.156 0.00 0.00 +0.017 A ATOM 9 C LIG 1 2.211 0.233 -2.176 0.00 0.00 +0.061 A ATOM 10 C LIG 1 1.138 -0.146 -1.375 0.00 0.00 -0.006 A ATOM 11 C LIG 1 -0.184 0.518 -1.175 0.00 0.00 +0.151 C ATOM 12 N LIG 1 -0.856 -0.346 -0.225 0.00 0.00 -0.248 N ATOM 13 C LIG 1 -0.066 -1.437 0.139 0.00 0.00 +0.253 C ATOM 14 O LIG 1 -0.264 -2.367 0.899 0.00 0.00 -0.270 OA ATOM 15 C LIG 1 1.201 -1.297 -0.595 0.00 0.00 +0.043 A ATOM 16 C LIG 1 2.314 -2.118 -0.565 0.00 0.00 +0.018 A BRANCH 9 17 ATOM 17 C LIG 1 2.153 1.481 -3.012 0.00 0.00 +0.418 C ATOM 18 F LIG 1 1.051 1.514 -3.811 0.00 0.00 -0.166 F ATOM 19 F LIG 1 3.218 1.653 -3.836 0.00 0.00 -0.166 F ATOM 20 F LIG 1 2.079 2.604 -2.248 0.00 0.00 -0.166 F ENDBRANCH 9 17 BRANCH 7 21 ATOM 21 C LIG 1 4.664 -2.622 -1.370 0.00 0.00 +0.119 C BRANCH 21 25 ATOM 22 C LIG 1 8.508 -0.893 -2.642 0.00 0.00 +0.009 C ATOM 23 C LIG 1 8.328 -1.682 -1.338 0.00 0.00 +0.000 C ATOM 24 C LIG 1 7.092 -2.607 -1.395 0.00 0.00 +0.088 C ATOM 25 N LIG 1 5.880 -1.859 -1.054 0.00 0.00 -0.298 NA ATOM 26 C LIG 1 5.898 -1.417 0.354 0.00 0.00 +0.085 C ATOM 27 C LIG 1 7.308 -1.210 0.927 0.00 0.00 +0.016 C ATOM 28 C LIG 1 8.270 -0.709 -0.143 0.00 0.00 +0.006 C ENDBRANCH 21 25 ENDBRANCH 7 21 ENDBRANCH 1 12 BRANCH 5 29 ATOM 29 C LIG 1 -5.018 2.634 -0.046 0.00 0.00 +0.049 C ATOM 30 C LIG 1 -6.455 2.370 -0.610 0.00 0.00 +0.174 C ATOM 31 O LIG 1 -5.972 2.541 -1.971 0.00 0.00 -0.378 OA ATOM 32 C LIG 1 -4.801 3.231 -1.472 0.00 0.00 +0.174 C BRANCH 29 33 ATOM 33 C LIG 1 -4.886 3.607 1.139 0.00 0.00 +0.092 C BRANCH 33 34 ATOM 34 C LIG 1 -5.557 4.928 0.991 0.00 0.00 +0.134 A ATOM 35 N LIG 1 -4.924 6.130 0.784 0.00 0.00 -0.320 N ATOM 36 C LIG 1 -3.512 6.377 0.673 0.00 0.00 +0.151 C ATOM 37 C LIG 1 -5.907 7.070 0.721 0.00 0.00 +0.224 A ATOM 38 N LIG 1 -7.074 6.494 0.893 0.00 0.00 -0.138 NA ATOM 39 N LIG 1 -6.853 5.150 1.063 0.00 0.00 -0.135 NA ENDBRANCH 33 34 ENDBRANCH 29 33 ENDBRANCH 5 29 BRANCH 3 40 ATOM 40 S LIG 1 -4.679 -2.007 2.634 0.00 0.00 -0.103 S BRANCH 40 41 ATOM 41 C LIG 1 -3.514 -3.415 2.417 0.00 0.00 +0.109 C BRANCH 41 42 ATOM 42 C LIG 1 -3.980 -4.582 3.302 0.00 0.00 +0.150 C BRANCH 42 43 ATOM 43 O LIG 1 -3.997 -4.216 4.686 0.00 0.00 -0.389 OA ATOM 44 H LIG 1 -4.003 -3.238 4.719 0.00 0.00 +0.210 HD ENDBRANCH 42 43 BRANCH 42 45 ATOM 45 C LIG 1 -3.075 -5.812 3.131 0.00 0.00 +0.188 C BRANCH 45 46 ATOM 46 O LIG 1 -3.156 -6.351 1.820 0.00 0.00 -0.392 OA ATOM 47 H LIG 1 -4.043 -6.729 1.711 0.00 0.00 +0.210 HD ENDBRANCH 45 46 ENDBRANCH 42 45 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 3 40 TORSDOF 13