REMARK Name = LIG000904 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.764 -0.928 -0.037 0.00 0.00 +0.162 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.912 0.097 0.149 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -2.999 -0.098 -0.681 0.00 0.00 -0.302 N ATOM 4 H LIG 1 -3.106 -1.018 -1.098 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 -1.853 1.029 0.950 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 -4.248 0.630 -0.477 0.00 0.00 +0.159 C BRANCH 6 7 ATOM 7 C LIG 1 -5.285 -0.378 0.075 0.00 0.00 +0.238 C ATOM 8 N LIG 1 -6.396 0.239 0.625 0.00 0.00 -0.284 N ATOM 9 H LIG 1 -6.392 1.252 0.640 0.00 0.00 +0.155 HD ATOM 10 O LIG 1 -5.099 -1.590 -0.030 0.00 0.00 -0.273 OA BRANCH 8 11 ATOM 11 C LIG 1 -7.537 -0.374 1.182 0.00 0.00 +0.033 A ATOM 12 C LIG 1 -7.726 -1.753 1.258 0.00 0.00 +0.023 A ATOM 13 C LIG 1 -8.895 -2.281 1.822 0.00 0.00 +0.008 A ATOM 14 C LIG 1 -9.901 -1.439 2.314 0.00 0.00 -0.022 A ATOM 15 C LIG 1 -9.699 -0.057 2.250 0.00 0.00 +0.008 A ATOM 16 C LIG 1 -8.533 0.470 1.685 0.00 0.00 +0.023 A BRANCH 14 17 ATOM 17 C LIG 1 -11.129 -2.033 2.953 0.00 0.00 +0.191 C BRANCH 17 18 ATOM 18 O LIG 1 -12.242 -1.156 2.839 0.00 0.00 -0.390 OA ATOM 19 H LIG 1 -13.004 -1.624 3.219 0.00 0.00 +0.210 HD ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 8 11 ENDBRANCH 6 7 BRANCH 6 20 ATOM 20 C LIG 1 -4.760 1.234 -1.788 0.00 0.00 +0.033 C BRANCH 20 21 ATOM 21 C LIG 1 -3.800 2.226 -2.456 0.00 0.00 +0.021 C BRANCH 21 22 ATOM 22 C LIG 1 -3.314 3.370 -1.564 0.00 0.00 +0.106 C BRANCH 22 23 ATOM 23 N LIG 1 -4.375 4.089 -0.880 0.00 0.00 -0.300 N ATOM 24 H LIG 1 -4.104 4.500 0.003 0.00 0.00 +0.150 HD ATOM 25 C LIG 1 -5.224 4.897 -1.583 0.00 0.00 +0.297 C ATOM 26 O LIG 1 -5.302 4.985 -2.797 0.00 0.00 -0.253 OA ATOM 27 N LIG 1 -6.020 5.629 -0.762 0.00 0.00 -0.313 N ATOM 28 H LIG 1 -6.734 6.141 -1.266 0.00 0.00 +0.146 HD ATOM 29 H LIG 1 -6.345 5.173 0.077 0.00 0.00 +0.146 HD ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 6 20 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 31 ATOM 30 C LIG 1 -1.943 -2.774 1.262 0.00 0.00 +0.009 C ATOM 31 C LIG 1 -0.676 -1.918 1.154 0.00 0.00 +0.012 C ATOM 32 C LIG 1 -0.382 -1.258 2.505 0.00 0.00 +0.009 C ENDBRANCH 1 31 BRANCH 1 33 ATOM 33 N LIG 1 0.474 -0.176 -0.245 0.00 0.00 -0.302 N ATOM 34 H LIG 1 0.719 0.476 0.493 0.00 0.00 +0.150 HD BRANCH 33 35 ATOM 35 C LIG 1 1.603 -0.867 -0.635 0.00 0.00 +0.219 A ATOM 36 N LIG 1 1.467 -1.980 -1.376 0.00 0.00 -0.195 NA ATOM 37 C LIG 1 2.644 -2.543 -1.676 0.00 0.00 +0.167 A ATOM 38 C LIG 1 3.898 -2.095 -1.308 0.00 0.00 +0.148 A ATOM 39 N LIG 1 4.884 -2.921 -1.811 0.00 0.00 -0.231 NA ATOM 40 C LIG 1 4.232 -3.861 -2.461 0.00 0.00 +0.201 A ATOM 41 C LIG 1 3.947 -0.924 -0.535 0.00 0.00 +0.152 A ATOM 42 N LIG 1 2.873 -3.678 -2.407 0.00 0.00 -0.312 N ATOM 43 N LIG 1 2.765 -0.331 -0.216 0.00 0.00 -0.197 NA BRANCH 42 44 ATOM 44 C LIG 1 1.881 -4.547 -3.023 0.00 0.00 +0.084 C ATOM 45 C LIG 1 1.093 -3.831 -4.120 0.00 0.00 +0.030 C ATOM 46 C LIG 1 0.953 -5.186 -1.989 0.00 0.00 +0.030 C ENDBRANCH 42 44 BRANCH 41 47 ATOM 47 N LIG 1 5.163 -0.388 -0.096 0.00 0.00 -0.323 N ATOM 48 H LIG 1 5.929 -0.785 -0.637 0.00 0.00 +0.148 HD BRANCH 47 49 ATOM 49 C LIG 1 5.178 1.060 -0.004 0.00 0.00 +0.138 C BRANCH 49 50 ATOM 50 C LIG 1 6.586 1.522 0.296 0.00 0.00 -0.030 A ATOM 51 C LIG 1 7.166 1.263 1.544 0.00 0.00 +0.006 A ATOM 52 C LIG 1 8.473 1.680 1.825 0.00 0.00 +0.010 A ATOM 53 C LIG 1 9.246 2.362 0.869 0.00 0.00 +0.000 A ATOM 54 C LIG 1 8.645 2.618 -0.377 0.00 0.00 +0.010 A ATOM 55 C LIG 1 7.340 2.202 -0.664 0.00 0.00 +0.006 A BRANCH 53 56 ATOM 56 C LIG 1 10.630 2.804 1.143 0.00 0.00 +0.071 A ATOM 57 N LIG 1 11.024 3.940 0.509 0.00 0.00 -0.255 NA ATOM 58 C LIG 1 12.280 4.388 0.729 0.00 0.00 +0.111 A ATOM 59 C LIG 1 13.190 3.754 1.556 0.00 0.00 +0.020 A ATOM 60 C LIG 1 12.789 2.588 2.193 0.00 0.00 +0.004 A ATOM 61 C LIG 1 11.497 2.106 1.985 0.00 0.00 +0.028 A ENDBRANCH 53 56 ENDBRANCH 49 50 ENDBRANCH 47 49 ENDBRANCH 41 47 ENDBRANCH 33 35 ENDBRANCH 1 33 TORSDOF 18