REMARK Name = LIG000708 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.347 0.610 0.679 0.00 0.00 +0.002 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.916 0.137 2.019 0.00 0.00 +0.000 C BRANCH 2 3 ATOM 3 C LIG 1 1.704 -1.173 1.923 0.00 0.00 +0.000 C BRANCH 3 4 ATOM 4 C LIG 1 3.010 -1.039 1.136 0.00 0.00 +0.002 C BRANCH 4 5 ATOM 5 C LIG 1 3.841 -2.329 1.119 0.00 0.00 +0.019 C BRANCH 5 6 ATOM 6 C LIG 1 4.428 -2.748 2.468 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 N LIG 1 5.445 -1.832 2.938 0.00 0.00 -0.313 N ATOM 8 H LIG 1 6.373 -1.868 2.522 0.00 0.00 +0.149 HD ATOM 9 C LIG 1 5.201 -0.839 3.863 0.00 0.00 +0.251 C ATOM 10 O LIG 1 4.116 -0.657 4.406 0.00 0.00 -0.272 OA BRANCH 9 11 ATOM 11 C LIG 1 6.428 0.014 4.189 0.00 0.00 +0.324 C BRANCH 11 12 ATOM 12 O LIG 1 7.297 0.200 3.077 0.00 0.00 -0.482 OA BRANCH 12 13 ATOM 13 C LIG 1 6.960 1.116 2.126 0.00 0.00 +0.134 A ATOM 14 C LIG 1 7.805 1.231 1.034 0.00 0.00 +0.091 A ATOM 15 C LIG 1 9.021 0.496 0.669 0.00 0.00 +0.258 C ATOM 16 N LIG 1 9.483 1.042 -0.498 0.00 0.00 -0.222 N ATOM 17 C LIG 1 8.631 2.000 -0.970 0.00 0.00 +0.255 C ATOM 18 O LIG 1 8.669 2.611 -2.020 0.00 0.00 -0.270 OA ATOM 19 O LIG 1 9.493 -0.437 1.292 0.00 0.00 -0.269 OA ATOM 20 C LIG 1 7.567 2.143 0.019 0.00 0.00 +0.053 A ATOM 21 C LIG 1 6.471 2.983 0.020 0.00 0.00 +0.014 A ATOM 22 C LIG 1 5.597 2.880 1.103 0.00 0.00 +0.004 A ATOM 23 C LIG 1 5.838 1.957 2.146 0.00 0.00 +0.046 A BRANCH 16 24 ATOM 24 C LIG 1 10.640 0.573 -1.249 0.00 0.00 +0.171 C ATOM 25 C LIG 1 11.877 0.568 -0.354 0.00 0.00 +0.240 C ATOM 26 O LIG 1 12.303 1.586 0.190 0.00 0.00 -0.273 OA ATOM 27 N LIG 1 12.474 -0.648 -0.126 0.00 0.00 -0.255 N ATOM 28 H LIG 1 13.290 -0.629 0.472 0.00 0.00 +0.158 HD ATOM 29 C LIG 1 11.978 -1.897 -0.399 0.00 0.00 +0.219 C ATOM 30 O LIG 1 12.566 -2.906 -0.025 0.00 0.00 -0.275 OA ATOM 31 C LIG 1 10.666 -1.966 -1.141 0.00 0.00 +0.098 C ATOM 32 C LIG 1 10.430 -0.738 -2.002 0.00 0.00 +0.041 C ENDBRANCH 16 24 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 33 ATOM 33 C LIG 1 -0.523 1.858 0.867 0.00 0.00 +0.019 C BRANCH 33 34 ATOM 34 C LIG 1 -1.115 2.370 -0.447 0.00 0.00 +0.104 C BRANCH 34 36 ATOM 35 C LIG 1 -3.336 1.296 -0.588 0.00 0.00 +0.215 C ATOM 36 N LIG 1 -2.044 1.439 -1.052 0.00 0.00 -0.315 N ATOM 37 H LIG 1 -1.810 1.050 -1.957 0.00 0.00 +0.149 HD ATOM 38 O LIG 1 -3.757 1.855 0.420 0.00 0.00 -0.276 OA BRANCH 35 39 ATOM 39 C LIG 1 -4.152 0.309 -1.397 0.00 0.00 +0.130 C BRANCH 39 47 ATOM 40 C LIG 1 -11.296 0.726 1.738 0.00 0.00 +0.052 C ATOM 41 C LIG 1 -10.168 0.698 0.756 0.00 0.00 -0.008 A ATOM 42 C LIG 1 -9.408 -0.391 0.349 0.00 0.00 -0.029 A ATOM 43 C LIG 1 -9.591 -1.777 0.895 0.00 0.00 +0.045 C ATOM 44 C LIG 1 -8.431 -0.012 -0.664 0.00 0.00 +0.035 A ATOM 45 C LIG 1 -7.575 -0.930 -1.437 0.00 0.00 +0.076 C ATOM 46 N LIG 1 -6.321 -0.726 -1.660 0.00 0.00 -0.271 NA ATOM 47 C LIG 1 -5.651 0.469 -1.130 0.00 0.00 +0.183 C ATOM 48 C LIG 1 -6.205 1.690 -1.797 0.00 0.00 +0.163 A ATOM 49 N LIG 1 -7.507 2.105 -1.575 0.00 0.00 -0.275 N ATOM 50 C LIG 1 -7.577 3.337 -2.214 0.00 0.00 +0.135 A ATOM 51 C LIG 1 -8.767 4.216 -2.306 0.00 0.00 +0.088 C ATOM 52 N LIG 1 -6.434 3.581 -2.825 0.00 0.00 -0.134 NA ATOM 53 N LIG 1 -5.577 2.551 -2.569 0.00 0.00 -0.132 NA ATOM 54 C LIG 1 -8.437 1.364 -0.837 0.00 0.00 +0.097 A ATOM 55 S LIG 1 -9.677 2.144 -0.002 0.00 0.00 -0.075 S BRANCH 45 56 ATOM 56 C LIG 1 -8.200 -2.147 -2.040 0.00 0.00 +0.001 A ATOM 57 C LIG 1 -9.515 -2.128 -2.527 0.00 0.00 +0.011 A ATOM 58 C LIG 1 -10.063 -3.276 -3.107 0.00 0.00 +0.020 A ATOM 59 C LIG 1 -9.296 -4.436 -3.211 0.00 0.00 +0.041 A ATOM 60 CL LIG 1 -9.972 -5.845 -3.932 0.00 0.00 -0.084 Cl ATOM 61 C LIG 1 -7.982 -4.460 -2.747 0.00 0.00 +0.020 A ATOM 62 C LIG 1 -7.432 -3.314 -2.166 0.00 0.00 +0.011 A ENDBRANCH 45 56 ENDBRANCH 39 47 ENDBRANCH 35 39 ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 1 33 TORSDOF 16