REMARK Name = LIG001194 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.988 -0.762 -0.641 0.00 0.00 -0.306 N ATOM 2 H LIG 1 -0.497 -0.206 0.057 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -0.746 -0.433 -1.960 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -1.462 -0.800 -2.888 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 0.440 0.542 -2.147 0.00 0.00 +0.164 C ATOM 6 N LIG 1 1.673 0.023 -1.539 0.00 0.00 -0.286 N ATOM 7 C LIG 1 1.935 0.166 -0.196 0.00 0.00 +0.237 C ATOM 8 O LIG 1 1.089 0.666 0.558 0.00 0.00 -0.274 OA ATOM 9 C LIG 1 2.606 -0.417 -2.567 0.00 0.00 +0.140 C ATOM 10 C LIG 1 1.822 -0.352 -3.879 0.00 0.00 +0.134 C ATOM 11 C LIG 1 0.806 0.755 -3.614 0.00 0.00 +0.065 C BRANCH 10 12 ATOM 12 O LIG 1 2.646 -0.046 -4.992 0.00 0.00 -0.390 OA ATOM 13 H LIG 1 3.070 0.817 -4.838 0.00 0.00 +0.210 HD ENDBRANCH 10 12 BRANCH 7 14 ATOM 14 C LIG 1 3.299 -0.327 0.357 0.00 0.00 +0.164 C BRANCH 14 15 ATOM 15 C LIG 1 3.204 -1.682 1.128 0.00 0.00 -0.011 C ATOM 16 C LIG 1 2.770 -2.811 0.174 0.00 0.00 +0.013 C ATOM 17 C LIG 1 2.213 -1.638 2.308 0.00 0.00 +0.013 C ATOM 18 C LIG 1 4.597 -2.052 1.684 0.00 0.00 +0.013 C ENDBRANCH 14 15 BRANCH 14 19 ATOM 19 N LIG 1 3.790 0.760 1.205 0.00 0.00 -0.301 N ATOM 20 H LIG 1 3.268 0.972 2.050 0.00 0.00 +0.150 HD ATOM 21 C LIG 1 4.474 1.823 0.659 0.00 0.00 +0.251 C ATOM 22 O LIG 1 4.887 1.852 -0.495 0.00 0.00 -0.272 OA BRANCH 21 23 ATOM 23 C LIG 1 4.660 2.973 1.599 0.00 0.00 +0.187 C ATOM 24 C LIG 1 5.958 3.740 1.612 0.00 0.00 +0.053 C ATOM 25 C LIG 1 4.710 4.388 1.080 0.00 0.00 +0.053 C ATOM 26 F LIG 1 4.051 2.836 2.849 0.00 0.00 -0.232 F ENDBRANCH 21 23 ENDBRANCH 14 19 ENDBRANCH 7 14 ENDBRANCH 3 5 BRANCH 1 27 ATOM 27 C LIG 1 -2.167 -1.508 -0.234 0.00 0.00 +0.112 C BRANCH 27 28 ATOM 28 C LIG 1 -3.339 -0.544 -0.075 0.00 0.00 -0.027 A ATOM 29 C LIG 1 -3.320 0.488 0.877 0.00 0.00 +0.006 A ATOM 30 C LIG 1 -4.404 1.362 1.000 0.00 0.00 +0.009 A ATOM 31 C LIG 1 -5.526 1.224 0.174 0.00 0.00 -0.010 A ATOM 32 C LIG 1 -5.544 0.204 -0.783 0.00 0.00 +0.009 A ATOM 33 C LIG 1 -4.460 -0.669 -0.909 0.00 0.00 +0.006 A BRANCH 31 34 ATOM 34 C LIG 1 -6.645 2.152 0.297 0.00 0.00 +0.042 A ATOM 35 C LIG 1 -6.720 3.507 0.006 0.00 0.00 +0.053 A ATOM 36 C LIG 1 -5.635 4.361 -0.548 0.00 0.00 +0.067 C ATOM 37 N LIG 1 -7.950 4.095 0.266 0.00 0.00 -0.252 NA ATOM 38 C LIG 1 -8.779 3.191 0.739 0.00 0.00 +0.156 A ATOM 39 S LIG 1 -8.156 1.605 0.905 0.00 0.00 -0.075 S ENDBRANCH 31 34 ENDBRANCH 27 28 BRANCH 27 40 ATOM 40 C LIG 1 -1.929 -2.275 1.074 0.00 0.00 +0.122 C BRANCH 40 44 ATOM 41 C LIG 1 -0.001 -5.345 2.120 0.00 0.00 +0.128 C ATOM 42 N LIG 1 -0.726 -4.100 2.092 0.00 0.00 -0.318 N ATOM 43 H LIG 1 -1.227 -3.822 2.926 0.00 0.00 +0.148 HD ATOM 44 C LIG 1 -1.060 -3.501 0.890 0.00 0.00 +0.215 C ATOM 45 O LIG 1 -0.698 -3.937 -0.195 0.00 0.00 -0.276 OA ENDBRANCH 40 44 ENDBRANCH 27 40 ENDBRANCH 1 27 TORSDOF 11