REMARK Name = LIG001305 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.072 2.203 0.482 0.00 0.00 -0.285 N ATOM 2 H LIG 1 0.386 2.394 1.360 0.00 0.00 +0.155 HD ATOM 3 C LIG 1 0.585 2.560 -0.679 0.00 0.00 +0.218 C ATOM 4 O LIG 1 0.295 2.161 -1.808 0.00 0.00 -0.275 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 -3.297 0.428 -0.319 0.00 0.00 -0.006 A ATOM 6 C LIG 1 -2.075 1.111 -0.499 0.00 0.00 +0.030 A ATOM 7 C LIG 1 -1.276 1.470 0.591 0.00 0.00 +0.034 A ATOM 8 C LIG 1 -1.706 1.130 1.880 0.00 0.00 +0.023 A ATOM 9 C LIG 1 -2.908 0.444 2.074 0.00 0.00 +0.002 A ATOM 10 C LIG 1 -3.701 0.097 0.981 0.00 0.00 +0.007 A BRANCH 5 11 ATOM 11 C LIG 1 -4.135 0.071 -1.538 0.00 0.00 +0.207 C BRANCH 11 12 ATOM 12 C LIG 1 -3.687 -1.267 -2.165 0.00 0.00 +0.054 C BRANCH 12 13 ATOM 13 C LIG 1 -4.087 -2.550 -1.425 0.00 0.00 +0.039 C BRANCH 13 14 ATOM 14 C LIG 1 -5.522 -3.001 -1.582 0.00 0.00 -0.044 A ATOM 15 C LIG 1 -6.276 -3.345 -0.453 0.00 0.00 +0.053 A ATOM 16 C LIG 1 -7.589 -3.819 -0.574 0.00 0.00 +0.162 A ATOM 17 C LIG 1 -8.183 -3.915 -1.845 0.00 0.00 +0.161 A ATOM 18 C LIG 1 -7.430 -3.588 -2.974 0.00 0.00 +0.049 A ATOM 19 C LIG 1 -6.106 -3.155 -2.843 0.00 0.00 +0.007 A BRANCH 17 20 ATOM 20 O LIG 1 -9.486 -4.352 -1.874 0.00 0.00 -0.491 OA ATOM 21 C LIG 1 -10.142 -4.371 -3.132 0.00 0.00 +0.277 C ENDBRANCH 17 20 BRANCH 16 22 ATOM 22 O LIG 1 -8.374 -4.181 0.495 0.00 0.00 -0.491 OA ATOM 23 C LIG 1 -7.688 -4.493 1.702 0.00 0.00 +0.277 C ENDBRANCH 16 22 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 BRANCH 11 24 ATOM 24 O LIG 1 -5.521 0.143 -1.171 0.00 0.00 -0.455 OA BRANCH 24 25 ATOM 25 C LIG 1 -6.411 0.238 -2.191 0.00 0.00 +0.328 C ATOM 26 O LIG 1 -6.140 0.051 -3.372 0.00 0.00 -0.249 OA BRANCH 25 29 ATOM 27 C LIG 1 -8.053 1.336 0.769 0.00 0.00 +0.283 C ATOM 28 N LIG 1 -7.814 1.599 -0.579 0.00 0.00 -0.282 N ATOM 29 C LIG 1 -7.820 0.596 -1.670 0.00 0.00 +0.185 C ATOM 30 C LIG 1 -8.704 1.131 -2.806 0.00 0.00 +0.034 C ATOM 31 C LIG 1 -8.240 2.492 -3.343 0.00 0.00 +0.004 C ATOM 32 C LIG 1 -7.266 3.215 -2.411 0.00 0.00 +0.019 C ATOM 33 C LIG 1 -7.613 2.998 -0.944 0.00 0.00 +0.109 C ATOM 34 O LIG 1 -8.012 2.192 1.649 0.00 0.00 -0.267 OA BRANCH 27 35 ATOM 35 C LIG 1 -8.435 -0.074 1.190 0.00 0.00 +0.223 C ATOM 36 O LIG 1 -7.539 -0.909 1.262 0.00 0.00 -0.287 OA BRANCH 35 37 ATOM 37 C LIG 1 -9.924 -0.353 1.483 0.00 0.00 +0.032 C ATOM 38 C LIG 1 -10.549 -0.928 0.200 0.00 0.00 +0.019 C ATOM 39 C LIG 1 -10.712 0.907 1.872 0.00 0.00 +0.019 C BRANCH 37 41 ATOM 40 C LIG 1 -9.533 -0.997 3.967 0.00 0.00 +0.005 C ATOM 41 C LIG 1 -10.045 -1.426 2.597 0.00 0.00 +0.011 C ENDBRANCH 37 41 ENDBRANCH 35 37 ENDBRANCH 27 35 ENDBRANCH 25 29 ENDBRANCH 24 25 ENDBRANCH 11 24 ENDBRANCH 5 11 ENDBRANCH 1 7 BRANCH 3 42 ATOM 42 C LIG 1 1.674 3.620 -0.538 0.00 0.00 +0.105 C BRANCH 42 43 ATOM 43 C LIG 1 2.364 3.813 0.803 0.00 0.00 +0.105 C BRANCH 43 44 ATOM 44 C LIG 1 3.279 2.662 1.157 0.00 0.00 +0.213 C ATOM 45 N LIG 1 4.122 2.954 2.206 0.00 0.00 -0.315 N ATOM 46 H LIG 1 4.099 3.871 2.631 0.00 0.00 +0.149 HD ATOM 47 O LIG 1 3.246 1.576 0.591 0.00 0.00 -0.276 OA BRANCH 45 48 ATOM 48 C LIG 1 5.134 2.019 2.665 0.00 0.00 +0.104 C BRANCH 48 49 ATOM 49 C LIG 1 4.556 0.992 3.635 0.00 0.00 +0.020 C BRANCH 49 50 ATOM 50 C LIG 1 5.626 0.231 4.419 0.00 0.00 +0.020 C BRANCH 50 51 ATOM 51 C LIG 1 6.409 -0.811 3.617 0.00 0.00 +0.104 C BRANCH 51 52 ATOM 52 N LIG 1 7.225 -0.285 2.545 0.00 0.00 -0.313 N ATOM 53 H LIG 1 7.257 -0.819 1.681 0.00 0.00 +0.149 HD ATOM 54 C LIG 1 8.328 0.515 2.770 0.00 0.00 +0.251 C ATOM 55 O LIG 1 8.589 1.021 3.857 0.00 0.00 -0.272 OA BRANCH 54 56 ATOM 56 C LIG 1 9.149 0.810 1.514 0.00 0.00 +0.324 C BRANCH 56 57 ATOM 57 O LIG 1 9.060 -0.275 0.582 0.00 0.00 -0.482 OA BRANCH 57 58 ATOM 58 C LIG 1 9.663 0.047 -0.597 0.00 0.00 +0.134 A ATOM 59 C LIG 1 11.028 -0.017 -0.801 0.00 0.00 +0.091 A ATOM 60 C LIG 1 12.135 -0.385 0.083 0.00 0.00 +0.258 C ATOM 61 N LIG 1 13.288 -0.235 -0.641 0.00 0.00 -0.222 N ATOM 62 C LIG 1 13.026 0.170 -1.917 0.00 0.00 +0.255 C ATOM 63 O LIG 1 13.803 0.393 -2.823 0.00 0.00 -0.270 OA ATOM 64 O LIG 1 12.020 -0.724 1.245 0.00 0.00 -0.269 OA ATOM 65 C LIG 1 11.576 0.303 -2.029 0.00 0.00 +0.053 A ATOM 66 C LIG 1 10.804 0.672 -3.116 0.00 0.00 +0.014 A ATOM 67 C LIG 1 9.420 0.711 -2.933 0.00 0.00 +0.004 A ATOM 68 C LIG 1 8.852 0.396 -1.684 0.00 0.00 +0.046 A BRANCH 61 69 ATOM 69 C LIG 1 14.609 -0.553 -0.113 0.00 0.00 +0.171 C ATOM 70 C LIG 1 15.123 -1.830 -0.783 0.00 0.00 +0.240 C ATOM 71 O LIG 1 14.402 -2.783 -1.065 0.00 0.00 -0.273 OA ATOM 72 N LIG 1 16.468 -1.875 -1.036 0.00 0.00 -0.255 N ATOM 73 H LIG 1 16.800 -2.757 -1.407 0.00 0.00 +0.158 HD ATOM 74 C LIG 1 17.190 -0.806 -1.490 0.00 0.00 +0.219 C ATOM 75 O LIG 1 18.247 -0.973 -2.091 0.00 0.00 -0.275 OA ATOM 76 C LIG 1 16.578 0.561 -1.308 0.00 0.00 +0.098 C ATOM 77 C LIG 1 15.608 0.607 -0.139 0.00 0.00 +0.041 C ENDBRANCH 61 69 ENDBRANCH 57 58 ENDBRANCH 56 57 ENDBRANCH 54 56 ENDBRANCH 51 52 ENDBRANCH 50 51 ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 45 48 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 3 42 TORSDOF 25