REMARK Name = LIG000206 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.185 -0.416 0.021 0.00 0.00 +0.003 C ATOM 2 C LIG 1 -1.707 -1.830 -0.335 0.00 0.00 +0.007 C ATOM 3 C LIG 1 -3.217 -1.912 -0.551 0.00 0.00 +0.027 C ATOM 4 C LIG 1 -3.982 -1.082 0.479 0.00 0.00 +0.107 C ATOM 5 C LIG 1 -3.555 0.396 0.471 0.00 0.00 +0.027 C ATOM 6 C LIG 1 -2.240 0.655 -0.274 0.00 0.00 +0.007 C ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 -5.424 -1.255 0.323 0.00 0.00 -0.267 N ATOM 8 N LIG 1 -6.098 -2.002 1.226 0.00 0.00 -0.171 NA ATOM 9 C LIG 1 -7.369 -2.004 0.792 0.00 0.00 +0.093 A ATOM 10 C LIG 1 -7.461 -1.237 -0.408 0.00 0.00 +0.022 A ATOM 11 C LIG 1 -8.601 -0.988 -1.155 0.00 0.00 +0.035 A ATOM 12 C LIG 1 -9.764 -1.592 -0.596 0.00 0.00 +0.040 A ATOM 13 C LIG 1 -9.739 -2.421 0.604 0.00 0.00 +0.007 A ATOM 14 C LIG 1 -8.511 -2.614 1.330 0.00 0.00 +0.038 A ATOM 15 C LIG 1 -6.205 -0.785 -0.700 0.00 0.00 +0.117 A BRANCH 12 16 ATOM 16 N LIG 1 -10.976 -1.409 -1.297 0.00 0.00 -0.280 N ATOM 17 H LIG 1 -11.527 -2.235 -1.469 0.00 0.00 +0.155 HD ATOM 18 C LIG 1 -11.370 -0.353 -2.098 0.00 0.00 +0.267 C ATOM 19 O LIG 1 -12.172 -0.552 -3.012 0.00 0.00 -0.268 OA BRANCH 18 20 ATOM 20 C LIG 1 -10.909 1.043 -1.807 0.00 0.00 +0.126 A ATOM 21 N LIG 1 -10.530 1.329 -0.534 0.00 0.00 -0.238 NA ATOM 22 C LIG 1 -10.117 2.597 -0.257 0.00 0.00 +0.144 A ATOM 23 C LIG 1 -10.091 3.588 -1.240 0.00 0.00 +0.032 A ATOM 24 C LIG 1 -10.505 3.279 -2.534 0.00 0.00 +0.004 A ATOM 25 C LIG 1 -10.927 1.987 -2.825 0.00 0.00 +0.033 A BRANCH 22 26 ATOM 26 C LIG 1 -9.672 2.952 1.157 0.00 0.00 +0.434 C ATOM 27 F LIG 1 -8.401 3.453 1.188 0.00 0.00 -0.164 F ATOM 28 F LIG 1 -9.685 1.910 2.033 0.00 0.00 -0.164 F ATOM 29 F LIG 1 -10.454 3.922 1.717 0.00 0.00 -0.164 F ENDBRANCH 22 26 ENDBRANCH 18 20 ENDBRANCH 12 16 BRANCH 13 30 ATOM 30 C LIG 1 -11.005 -3.007 1.276 0.00 0.00 +0.087 C ATOM 31 C LIG 1 -12.030 -3.691 0.362 0.00 0.00 +0.046 C ATOM 32 C LIG 1 -11.689 -1.916 2.109 0.00 0.00 +0.046 C BRANCH 30 33 ATOM 33 O LIG 1 -10.626 -4.044 2.204 0.00 0.00 -0.384 OA ATOM 34 H LIG 1 -10.163 -4.729 1.690 0.00 0.00 +0.211 HD ENDBRANCH 30 33 ENDBRANCH 13 30 ENDBRANCH 4 7 BRANCH 1 35 ATOM 35 C LIG 1 0.175 -0.196 -0.694 0.00 0.00 +0.087 C BRANCH 35 37 ATOM 36 C LIG 1 0.554 2.136 -1.353 0.00 0.00 +0.104 C ATOM 37 N LIG 1 0.938 1.037 -0.477 0.00 0.00 -0.305 NA BRANCH 37 38 ATOM 38 C LIG 1 1.091 1.415 0.927 0.00 0.00 +0.086 C BRANCH 38 39 ATOM 39 C LIG 1 2.149 2.491 1.230 0.00 0.00 +0.043 C BRANCH 39 40 ATOM 40 C LIG 1 3.575 2.100 0.846 0.00 0.00 +0.161 C BRANCH 40 41 ATOM 41 O LIG 1 3.793 2.331 -0.540 0.00 0.00 -0.376 OA BRANCH 41 42 ATOM 42 C LIG 1 5.080 2.030 -1.131 0.00 0.00 +0.122 C ATOM 43 C LIG 1 5.777 0.694 -0.798 0.00 0.00 +0.054 C ATOM 44 C LIG 1 6.687 1.466 0.186 0.00 0.00 +0.075 C ATOM 45 C LIG 1 6.323 2.759 -0.578 0.00 0.00 +0.054 C BRANCH 44 46 ATOM 46 N LIG 1 8.062 1.098 0.061 0.00 0.00 -0.340 N ATOM 47 H LIG 1 8.219 0.116 -0.194 0.00 0.00 +0.146 HD BRANCH 46 48 ATOM 48 C LIG 1 9.144 1.637 0.779 0.00 0.00 +0.040 A ATOM 49 C LIG 1 10.381 1.009 0.802 0.00 0.00 +0.070 A ATOM 50 C LIG 1 10.798 -0.280 0.249 0.00 0.00 +0.256 C ATOM 51 N LIG 1 12.112 -0.453 0.589 0.00 0.00 -0.222 N ATOM 52 C LIG 1 12.599 0.628 1.270 0.00 0.00 +0.255 C ATOM 53 O LIG 1 13.723 0.822 1.690 0.00 0.00 -0.270 OA ATOM 54 O LIG 1 10.065 -1.023 -0.378 0.00 0.00 -0.269 OA ATOM 55 C LIG 1 11.483 1.556 1.438 0.00 0.00 +0.051 A ATOM 56 C LIG 1 11.429 2.768 2.093 0.00 0.00 +0.014 A ATOM 57 C LIG 1 10.202 3.432 2.091 0.00 0.00 +0.003 A ATOM 58 C LIG 1 9.079 2.875 1.438 0.00 0.00 +0.024 A BRANCH 51 59 ATOM 59 C LIG 1 12.957 -1.550 0.145 0.00 0.00 +0.171 C ATOM 60 C LIG 1 13.303 -1.368 -1.336 0.00 0.00 +0.240 C ATOM 61 O LIG 1 13.225 -0.297 -1.933 0.00 0.00 -0.273 OA ATOM 62 N LIG 1 13.772 -2.494 -1.976 0.00 0.00 -0.255 N ATOM 63 H LIG 1 14.015 -2.376 -2.951 0.00 0.00 +0.158 HD ATOM 64 C LIG 1 13.770 -3.786 -1.512 0.00 0.00 +0.219 C ATOM 65 O LIG 1 14.132 -4.716 -2.229 0.00 0.00 -0.275 OA ATOM 66 C LIG 1 13.360 -3.991 -0.071 0.00 0.00 +0.098 C ATOM 67 C LIG 1 12.358 -2.936 0.374 0.00 0.00 +0.041 C ENDBRANCH 51 59 ENDBRANCH 46 48 ENDBRANCH 44 46 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 35 37 ENDBRANCH 1 35 TORSDOF 16