REMARK Name = LIG001731 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.641 1.501 -1.371 0.00 0.00 -0.312 N ATOM 2 H LIG 1 -2.424 2.307 -1.948 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -3.920 1.511 -0.886 0.00 0.00 +0.231 C ATOM 4 O LIG 1 -4.623 2.492 -1.133 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -4.398 0.338 0.002 0.00 0.00 +0.150 C ATOM 6 C LIG 1 -5.864 0.516 0.481 0.00 0.00 +0.069 C ATOM 7 C LIG 1 -6.477 -0.888 0.294 0.00 0.00 +0.101 C ATOM 8 C LIG 1 -7.993 -0.935 0.296 0.00 0.00 -0.009 A ATOM 9 C LIG 1 -8.431 -1.800 1.302 0.00 0.00 +0.039 A ATOM 10 C LIG 1 -9.764 -2.044 1.559 0.00 0.00 +0.043 A ATOM 11 C LIG 1 -10.694 -1.369 0.772 0.00 0.00 +0.043 A ATOM 12 C LIG 1 -10.284 -0.472 -0.227 0.00 0.00 +0.020 A ATOM 13 CL LIG 1 -12.376 -1.626 1.040 0.00 0.00 -0.083 Cl ATOM 14 N LIG 1 -7.350 -2.319 1.991 0.00 0.00 -0.284 N ATOM 15 H LIG 1 -7.402 -2.946 2.780 0.00 0.00 +0.155 HD ATOM 16 C LIG 1 -8.923 -0.244 -0.464 0.00 0.00 +0.008 A ATOM 17 C LIG 1 -6.152 -1.821 1.504 0.00 0.00 +0.230 C ATOM 18 O LIG 1 -5.047 -2.099 1.948 0.00 0.00 -0.274 OA ATOM 19 C LIG 1 -5.739 -1.407 -0.984 0.00 0.00 +0.038 C ATOM 20 C LIG 1 -5.778 -2.950 -1.159 0.00 0.00 +0.023 C ATOM 21 C LIG 1 -5.018 -3.447 -2.392 0.00 0.00 +0.002 C ATOM 22 C LIG 1 -5.490 -2.766 -3.670 0.00 0.00 +0.000 C ATOM 23 C LIG 1 -5.451 -1.249 -3.544 0.00 0.00 +0.002 C ATOM 24 C LIG 1 -6.236 -0.775 -2.317 0.00 0.00 +0.023 C ATOM 25 N LIG 1 -4.335 -0.956 -0.755 0.00 0.00 -0.298 NA ATOM 26 H LIG 1 -3.896 -1.635 -0.123 0.00 0.00 +0.123 HD BRANCH 6 27 ATOM 27 C LIG 1 -6.067 1.178 1.837 0.00 0.00 -0.004 A ATOM 28 C LIG 1 -7.134 2.078 2.006 0.00 0.00 +0.145 A ATOM 29 F LIG 1 -7.944 2.337 0.966 0.00 0.00 -0.204 F ATOM 30 C LIG 1 -7.375 2.703 3.231 0.00 0.00 +0.076 A ATOM 31 CL LIG 1 -8.695 3.793 3.415 0.00 0.00 -0.081 Cl ATOM 32 C LIG 1 -6.549 2.441 4.320 0.00 0.00 +0.023 A ATOM 33 C LIG 1 -5.487 1.550 4.178 0.00 0.00 +0.002 A ATOM 34 C LIG 1 -5.249 0.923 2.949 0.00 0.00 +0.007 A ENDBRANCH 6 27 ENDBRANCH 3 5 BRANCH 1 35 ATOM 35 C LIG 1 -1.687 0.405 -1.353 0.00 0.00 +0.132 C BRANCH 35 36 ATOM 36 C LIG 1 -0.300 0.838 -1.838 0.00 0.00 +0.178 C BRANCH 36 37 ATOM 37 O LIG 1 0.255 1.925 -1.100 0.00 0.00 -0.376 OA BRANCH 37 38 ATOM 38 C LIG 1 0.567 1.674 0.273 0.00 0.00 +0.188 C BRANCH 38 39 ATOM 39 C LIG 1 1.651 0.615 0.496 0.00 0.00 +0.188 C BRANCH 39 40 ATOM 40 O LIG 1 2.876 1.049 -0.098 0.00 0.00 -0.377 OA BRANCH 40 41 ATOM 41 C LIG 1 3.888 0.049 -0.035 0.00 0.00 +0.160 C BRANCH 41 42 ATOM 42 C LIG 1 5.175 0.608 -0.634 0.00 0.00 +0.033 C BRANCH 42 43 ATOM 43 C LIG 1 5.727 1.769 0.197 0.00 0.00 +0.038 C BRANCH 43 49 ATOM 44 N LIG 1 10.056 0.488 0.562 0.00 0.00 -0.282 N ATOM 45 C LIG 1 10.554 1.551 -0.184 0.00 0.00 +0.248 C ATOM 46 O LIG 1 11.713 1.837 -0.412 0.00 0.00 -0.270 OA ATOM 47 C LIG 1 9.402 2.319 -0.666 0.00 0.00 +0.042 A ATOM 48 C LIG 1 8.248 1.778 -0.101 0.00 0.00 -0.015 A ATOM 49 C LIG 1 7.002 2.321 -0.388 0.00 0.00 -0.042 A ATOM 50 C LIG 1 6.963 3.412 -1.277 0.00 0.00 +0.004 A ATOM 51 C LIG 1 8.139 3.946 -1.837 0.00 0.00 +0.001 A ATOM 52 C LIG 1 9.383 3.398 -1.528 0.00 0.00 +0.013 A ATOM 53 C LIG 1 8.622 0.646 0.799 0.00 0.00 +0.145 C BRANCH 44 60 ATOM 54 O LIG 1 10.390 -4.095 -0.282 0.00 0.00 -0.275 OA ATOM 55 C LIG 1 10.670 -3.036 0.273 0.00 0.00 +0.219 C ATOM 56 N LIG 1 10.130 -2.717 1.493 0.00 0.00 -0.255 N ATOM 57 H LIG 1 9.513 -3.412 1.890 0.00 0.00 +0.158 HD ATOM 58 C LIG 1 10.093 -1.477 2.088 0.00 0.00 +0.240 C ATOM 59 O LIG 1 9.324 -1.270 3.027 0.00 0.00 -0.273 OA ATOM 60 C LIG 1 10.903 -0.359 1.410 0.00 0.00 +0.163 C ATOM 61 C LIG 1 12.075 -1.009 0.663 0.00 0.00 +0.041 C ATOM 62 C LIG 1 11.557 -1.998 -0.369 0.00 0.00 +0.098 C ENDBRANCH 44 60 ENDBRANCH 43 49 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 1 35 TORSDOF 13