REMARK Name = LIG001126 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.047 3.126 2.468 0.00 0.00 +0.023 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.801 1.860 2.289 0.00 0.00 +0.002 C BRANCH 2 3 ATOM 3 C LIG 1 0.379 1.000 1.094 0.00 0.00 +0.000 C BRANCH 3 4 ATOM 4 C LIG 1 1.400 -0.095 0.770 0.00 0.00 +0.000 C BRANCH 4 5 ATOM 5 C LIG 1 1.373 -1.258 1.766 0.00 0.00 +0.000 C BRANCH 5 6 ATOM 6 C LIG 1 2.487 -2.279 1.500 0.00 0.00 +0.002 C BRANCH 6 7 ATOM 7 C LIG 1 3.684 -2.170 2.457 0.00 0.00 +0.019 C BRANCH 7 8 ATOM 8 C LIG 1 4.417 -0.827 2.443 0.00 0.00 +0.101 C BRANCH 8 9 ATOM 9 N LIG 1 5.043 -0.600 1.143 0.00 0.00 -0.343 N ATOM 10 H LIG 1 5.573 -1.421 0.823 0.00 0.00 +0.146 HD BRANCH 9 11 ATOM 11 C LIG 1 5.783 0.572 0.956 0.00 0.00 +0.040 A ATOM 12 C LIG 1 6.884 0.607 0.108 0.00 0.00 +0.070 A ATOM 13 C LIG 1 7.561 -0.473 -0.616 0.00 0.00 +0.256 C ATOM 14 N LIG 1 8.586 0.099 -1.321 0.00 0.00 -0.222 N ATOM 15 C LIG 1 8.693 1.435 -1.047 0.00 0.00 +0.255 C ATOM 16 O LIG 1 9.524 2.230 -1.443 0.00 0.00 -0.270 OA ATOM 17 O LIG 1 7.261 -1.651 -0.532 0.00 0.00 -0.269 OA ATOM 18 C LIG 1 7.590 1.772 -0.153 0.00 0.00 +0.051 A ATOM 19 C LIG 1 7.239 2.988 0.394 0.00 0.00 +0.014 A ATOM 20 C LIG 1 6.121 3.003 1.224 0.00 0.00 +0.003 A ATOM 21 C LIG 1 5.400 1.816 1.490 0.00 0.00 +0.024 A BRANCH 14 22 ATOM 22 C LIG 1 9.604 -0.633 -2.057 0.00 0.00 +0.171 C ATOM 23 C LIG 1 10.542 -1.333 -1.068 0.00 0.00 +0.240 C ATOM 24 O LIG 1 10.699 -0.978 0.098 0.00 0.00 -0.273 OA ATOM 25 N LIG 1 11.279 -2.375 -1.585 0.00 0.00 -0.255 N ATOM 26 H LIG 1 11.913 -2.828 -0.941 0.00 0.00 +0.158 HD ATOM 27 C LIG 1 11.169 -2.956 -2.823 0.00 0.00 +0.219 C ATOM 28 O LIG 1 11.864 -3.919 -3.135 0.00 0.00 -0.275 OA ATOM 29 C LIG 1 10.206 -2.309 -3.791 0.00 0.00 +0.098 C ATOM 30 C LIG 1 9.050 -1.636 -3.063 0.00 0.00 +0.041 C ENDBRANCH 14 22 ENDBRANCH 9 11 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 31 ATOM 31 C LIG 1 -1.347 2.923 3.249 0.00 0.00 +0.143 C BRANCH 31 38 ATOM 32 C LIG 1 -5.838 -0.412 1.417 0.00 0.00 +0.007 A ATOM 33 C LIG 1 -5.851 0.549 0.312 0.00 0.00 +0.040 A ATOM 34 C LIG 1 -4.889 1.585 0.170 0.00 0.00 +0.035 A ATOM 35 C LIG 1 -3.977 1.611 1.214 0.00 0.00 +0.022 A ATOM 36 C LIG 1 -3.914 0.717 2.328 0.00 0.00 +0.093 A ATOM 37 N LIG 1 -2.900 1.078 3.131 0.00 0.00 -0.171 NA ATOM 38 N LIG 1 -2.381 2.184 2.556 0.00 0.00 -0.270 N ATOM 39 C LIG 1 -3.001 2.552 1.393 0.00 0.00 +0.117 A ATOM 40 C LIG 1 -4.842 -0.327 2.450 0.00 0.00 +0.038 A BRANCH 33 41 ATOM 41 N LIG 1 -6.908 0.510 -0.627 0.00 0.00 -0.280 N ATOM 42 H LIG 1 -7.763 0.036 -0.374 0.00 0.00 +0.155 HD ATOM 43 C LIG 1 -6.938 1.035 -1.907 0.00 0.00 +0.267 C ATOM 44 O LIG 1 -6.013 1.549 -2.522 0.00 0.00 -0.268 OA BRANCH 43 45 ATOM 45 C LIG 1 -8.269 0.851 -2.576 0.00 0.00 +0.126 A ATOM 46 N LIG 1 -9.253 0.296 -1.808 0.00 0.00 -0.238 NA ATOM 47 C LIG 1 -10.472 0.101 -2.392 0.00 0.00 +0.144 A ATOM 48 C LIG 1 -10.710 0.446 -3.726 0.00 0.00 +0.032 A ATOM 49 C LIG 1 -9.681 1.000 -4.487 0.00 0.00 +0.004 A ATOM 50 C LIG 1 -8.438 1.213 -3.904 0.00 0.00 +0.033 A BRANCH 47 51 ATOM 51 C LIG 1 -11.583 -0.534 -1.563 0.00 0.00 +0.434 C ATOM 52 F LIG 1 -11.279 -1.806 -1.179 0.00 0.00 -0.164 F ATOM 53 F LIG 1 -12.774 -0.625 -2.225 0.00 0.00 -0.164 F ATOM 54 F LIG 1 -11.851 0.152 -0.416 0.00 0.00 -0.164 F ENDBRANCH 47 51 ENDBRANCH 43 45 ENDBRANCH 33 41 BRANCH 32 56 ATOM 55 C LIG 1 -8.221 -1.092 2.011 0.00 0.00 +0.046 C ATOM 56 C LIG 1 -6.844 -1.583 1.544 0.00 0.00 +0.087 C ATOM 57 C LIG 1 -6.933 -2.455 0.281 0.00 0.00 +0.046 C BRANCH 56 58 ATOM 58 O LIG 1 -6.393 -2.490 2.574 0.00 0.00 -0.384 OA ATOM 59 H LIG 1 -7.056 -3.194 2.669 0.00 0.00 +0.211 HD ENDBRANCH 56 58 ENDBRANCH 32 56 ENDBRANCH 31 38 ENDBRANCH 1 31 TORSDOF 17