REMARK Name = LIG001609 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.591 -0.062 -0.132 0.00 0.00 +0.138 A ATOM 2 C LIG 1 -4.258 -1.289 -0.332 0.00 0.00 +0.067 A ATOM 3 C LIG 1 -3.533 -2.295 -0.953 0.00 0.00 +0.145 A ATOM 4 N LIG 1 -4.318 -3.409 -1.033 0.00 0.00 -0.339 N ATOM 5 H LIG 1 -4.013 -4.282 -1.435 0.00 0.00 +0.167 HD ATOM 6 C LIG 1 -5.560 -3.156 -0.497 0.00 0.00 +0.050 A ATOM 7 C LIG 1 -6.671 -3.997 -0.373 0.00 0.00 +0.038 A ATOM 8 C LIG 1 -7.838 -3.466 0.202 0.00 0.00 +0.031 A ATOM 9 C LIG 1 -7.885 -2.130 0.637 0.00 0.00 +0.129 A ATOM 10 C LIG 1 -6.750 -1.313 0.507 0.00 0.00 +0.057 A ATOM 11 N LIG 1 -2.273 -2.232 -1.402 0.00 0.00 -0.205 NA ATOM 12 C LIG 1 -1.739 -1.014 -1.200 0.00 0.00 +0.219 A ATOM 13 C LIG 1 -5.561 -1.829 -0.061 0.00 0.00 +0.016 A ATOM 14 N LIG 1 -2.327 0.055 -0.610 0.00 0.00 -0.208 NA ENDROOT BRANCH 8 15 ATOM 15 C LIG 1 -8.989 -4.339 0.323 0.00 0.00 +0.050 A ATOM 16 C LIG 1 -10.108 -4.277 -0.477 0.00 0.00 +0.142 A ATOM 17 C LIG 1 -10.534 -3.417 -1.597 0.00 0.00 +0.090 C ATOM 18 O LIG 1 -10.981 -5.248 -0.095 0.00 0.00 -0.359 OA ATOM 19 N LIG 1 -10.450 -5.963 0.964 0.00 0.00 -0.083 NA ATOM 20 C LIG 1 -9.258 -5.406 1.217 0.00 0.00 +0.089 A ATOM 21 C LIG 1 -8.415 -5.913 2.324 0.00 0.00 +0.070 C ENDBRANCH 8 15 BRANCH 12 22 ATOM 22 C LIG 1 -0.317 -0.785 -1.667 0.00 0.00 +0.281 C ATOM 23 N LIG 1 0.122 0.524 -1.526 0.00 0.00 -0.309 N ATOM 24 H LIG 1 -0.506 1.165 -1.045 0.00 0.00 +0.149 HD ATOM 25 O LIG 1 0.381 -1.681 -2.130 0.00 0.00 -0.267 OA BRANCH 23 26 ATOM 26 C LIG 1 1.476 0.940 -1.811 0.00 0.00 +0.104 C BRANCH 26 27 ATOM 27 C LIG 1 2.294 1.043 -0.526 0.00 0.00 +0.019 C BRANCH 27 28 ATOM 28 C LIG 1 3.724 1.536 -0.763 0.00 0.00 +0.002 C BRANCH 28 29 ATOM 29 C LIG 1 4.635 0.561 -1.522 0.00 0.00 +0.005 C BRANCH 29 30 ATOM 30 C LIG 1 4.906 -0.774 -0.814 0.00 0.00 +0.035 C BRANCH 30 31 ATOM 31 C LIG 1 5.699 -0.629 0.461 0.00 0.00 -0.042 A ATOM 32 C LIG 1 7.082 -0.480 0.464 0.00 0.00 -0.015 A ATOM 33 C LIG 1 8.053 -0.461 -0.675 0.00 0.00 +0.145 C ATOM 34 N LIG 1 9.336 -0.303 -0.002 0.00 0.00 -0.282 N ATOM 35 C LIG 1 9.199 -0.170 1.369 0.00 0.00 +0.248 C ATOM 36 O LIG 1 10.069 0.065 2.186 0.00 0.00 -0.270 OA ATOM 37 C LIG 1 7.771 -0.322 1.669 0.00 0.00 +0.042 A ATOM 38 C LIG 1 7.145 -0.300 2.901 0.00 0.00 +0.013 A ATOM 39 C LIG 1 5.761 -0.458 2.914 0.00 0.00 +0.001 A ATOM 40 C LIG 1 5.048 -0.623 1.710 0.00 0.00 +0.004 A BRANCH 34 41 ATOM 41 C LIG 1 10.592 -0.028 -0.692 0.00 0.00 +0.163 C ATOM 42 C LIG 1 10.831 -0.858 -1.964 0.00 0.00 +0.240 C ATOM 43 O LIG 1 10.227 -1.891 -2.244 0.00 0.00 -0.273 OA ATOM 44 N LIG 1 11.817 -0.390 -2.804 0.00 0.00 -0.255 N ATOM 45 H LIG 1 11.960 -0.933 -3.645 0.00 0.00 +0.158 HD ATOM 46 C LIG 1 12.339 0.878 -2.834 0.00 0.00 +0.219 C ATOM 47 O LIG 1 12.999 1.268 -3.792 0.00 0.00 -0.275 OA ATOM 48 C LIG 1 12.084 1.741 -1.622 0.00 0.00 +0.098 C ATOM 49 C LIG 1 10.713 1.460 -1.028 0.00 0.00 +0.041 C ENDBRANCH 34 41 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 12 22 BRANCH 1 50 ATOM 50 N LIG 1 -4.186 1.016 0.574 0.00 0.00 -0.284 N ATOM 51 H LIG 1 -4.781 0.608 1.292 0.00 0.00 +0.155 HD BRANCH 50 53 ATOM 52 N LIG 1 -2.912 3.027 0.104 0.00 0.00 -0.250 N ATOM 53 C LIG 1 -3.446 2.091 0.964 0.00 0.00 +0.122 A ATOM 54 C LIG 1 -3.102 2.510 2.229 0.00 0.00 +0.068 A ATOM 55 C LIG 1 -2.303 3.647 2.025 0.00 0.00 +0.068 A ATOM 56 N LIG 1 -2.166 3.962 0.738 0.00 0.00 -0.174 NA BRANCH 55 57 ATOM 57 C LIG 1 -1.626 4.448 3.166 0.00 0.00 +0.040 C ATOM 58 C LIG 1 -2.478 4.984 4.291 0.00 0.00 +0.010 C ATOM 59 C LIG 1 -1.883 5.929 3.288 0.00 0.00 +0.010 C ENDBRANCH 55 57 BRANCH 52 61 ATOM 60 C LIG 1 -4.237 4.154 -1.639 0.00 0.00 +0.029 C ATOM 61 C LIG 1 -3.123 3.171 -1.325 0.00 0.00 +0.142 C ENDBRANCH 52 61 ENDBRANCH 50 53 ENDBRANCH 1 50 BRANCH 9 62 ATOM 62 O LIG 1 -9.067 -1.712 1.198 0.00 0.00 -0.494 OA ATOM 63 C LIG 1 -9.232 -0.322 1.444 0.00 0.00 +0.277 C ENDBRANCH 9 62 TORSDOF 14