REMARK Name = LIG000938 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.186 -0.999 0.371 0.00 0.00 -0.016 A ATOM 2 C LIG 1 -4.128 -1.847 -0.007 0.00 0.00 +0.020 A ATOM 3 C LIG 1 -4.302 -2.813 -1.001 0.00 0.00 +0.027 A ATOM 4 C LIG 1 -5.596 -3.020 -1.534 0.00 0.00 +0.051 A ATOM 5 N LIG 1 -5.853 -4.111 -2.400 0.00 0.00 -0.320 N ATOM 6 H LIG 1 -6.788 -4.272 -2.749 0.00 0.00 +0.169 HD ATOM 7 C LIG 1 -4.921 -5.083 -2.741 0.00 0.00 +0.279 A ATOM 8 C LIG 1 -3.581 -4.838 -2.240 0.00 0.00 +0.178 A ATOM 9 N LIG 1 -2.482 -5.619 -2.398 0.00 0.00 -0.124 NA ATOM 10 N LIG 1 -1.469 -5.001 -1.801 0.00 0.00 -0.059 NA ATOM 11 N LIG 1 -1.888 -3.764 -1.407 0.00 0.00 -0.211 N ATOM 12 O LIG 1 -5.239 -6.048 -3.429 0.00 0.00 -0.265 OA ATOM 13 C LIG 1 -6.652 -2.187 -1.174 0.00 0.00 +0.027 A ATOM 14 C LIG 1 -3.269 -3.721 -1.484 0.00 0.00 +0.109 A ATOM 15 C LIG 1 -6.439 -1.171 -0.239 0.00 0.00 +0.010 A ENDROOT BRANCH 1 19 ATOM 16 C LIG 1 -4.595 1.932 3.350 0.00 0.00 +0.214 A ATOM 17 N LIG 1 -4.451 0.634 3.689 0.00 0.00 -0.221 NA ATOM 18 C LIG 1 -4.648 -0.275 2.704 0.00 0.00 +0.123 A ATOM 19 C LIG 1 -4.986 0.039 1.386 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -5.122 1.399 1.083 0.00 0.00 +0.015 A ATOM 21 C LIG 1 -4.925 2.359 2.075 0.00 0.00 +0.068 A BRANCH 16 23 ATOM 22 C LIG 1 -4.077 2.407 5.580 0.00 0.00 +0.279 C ATOM 23 O LIG 1 -4.415 2.921 4.296 0.00 0.00 -0.480 OA ENDBRANCH 16 23 ENDBRANCH 1 19 BRANCH 11 24 ATOM 24 C LIG 1 -0.924 -2.764 -1.111 0.00 0.00 +0.068 A ATOM 25 C LIG 1 -1.202 -1.403 -1.279 0.00 0.00 +0.042 A ATOM 26 C LIG 1 -0.230 -0.418 -0.991 0.00 0.00 +0.078 A ATOM 27 C LIG 1 1.049 -0.810 -0.557 0.00 0.00 +0.042 A ATOM 28 C LIG 1 1.328 -2.182 -0.435 0.00 0.00 +0.026 A ATOM 29 C LIG 1 0.360 -3.150 -0.714 0.00 0.00 +0.030 A BRANCH 27 30 ATOM 30 N LIG 1 2.026 0.160 -0.288 0.00 0.00 -0.326 N ATOM 31 C LIG 1 3.006 0.300 -1.394 0.00 0.00 +0.124 C ATOM 32 C LIG 1 4.170 1.224 -0.991 0.00 0.00 +0.127 C ATOM 33 N LIG 1 4.868 0.766 0.222 0.00 0.00 -0.295 N ATOM 34 C LIG 1 6.006 1.355 0.745 0.00 0.00 +0.242 C ATOM 35 O LIG 1 6.460 1.088 1.855 0.00 0.00 -0.270 OA ATOM 36 C LIG 1 4.130 -0.191 1.055 0.00 0.00 +0.127 C ATOM 37 C LIG 1 2.620 0.101 1.075 0.00 0.00 +0.124 C BRANCH 34 38 ATOM 38 C LIG 1 6.681 2.388 -0.065 0.00 0.00 +0.011 C ATOM 39 C LIG 1 6.887 3.766 0.468 0.00 0.00 +0.040 C ATOM 40 C LIG 1 7.968 4.320 -0.462 0.00 0.00 +0.009 C ATOM 41 C LIG 1 7.937 3.453 -1.722 0.00 0.00 +0.028 C ATOM 42 C LIG 1 7.276 2.202 -1.250 0.00 0.00 -0.018 C ENDBRANCH 34 38 ENDBRANCH 27 30 BRANCH 26 43 ATOM 43 C LIG 1 -0.580 1.044 -1.157 0.00 0.00 +0.419 C ATOM 44 F LIG 1 -1.878 1.228 -1.553 0.00 0.00 -0.166 F ATOM 45 F LIG 1 0.167 1.677 -2.106 0.00 0.00 -0.166 F ATOM 46 F LIG 1 -0.458 1.773 -0.013 0.00 0.00 -0.166 F ENDBRANCH 26 43 ENDBRANCH 11 24 TORSDOF 6