REMARK Name = LIG000508 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.421 -0.595 0.402 0.00 0.00 +0.030 C ATOM 2 C LIG 1 -1.752 0.794 0.361 0.00 0.00 +0.026 C ATOM 3 C LIG 1 -0.785 1.018 1.521 0.00 0.00 +0.108 C ATOM 4 N LIG 1 0.250 -0.016 1.570 0.00 0.00 -0.301 N ATOM 5 C LIG 1 1.524 0.337 2.004 0.00 0.00 +0.216 C ATOM 6 O LIG 1 1.790 1.470 2.403 0.00 0.00 -0.276 OA ATOM 7 C LIG 1 -0.134 -1.369 1.165 0.00 0.00 +0.108 C ATOM 8 C LIG 1 -1.638 -1.591 1.268 0.00 0.00 +0.026 C ENDROOT BRANCH 1 9 ATOM 9 C LIG 1 -3.884 -0.528 0.870 0.00 0.00 +0.232 C BRANCH 9 10 ATOM 10 O LIG 1 -4.632 0.272 -0.059 0.00 0.00 -0.489 OA BRANCH 10 14 ATOM 11 C LIG 1 -8.653 -0.936 -0.365 0.00 0.00 -0.035 A ATOM 12 C LIG 1 -7.685 -1.366 -1.289 0.00 0.00 +0.027 A ATOM 13 C LIG 1 -6.342 -0.964 -1.180 0.00 0.00 +0.095 A ATOM 14 C LIG 1 -5.942 -0.132 -0.129 0.00 0.00 +0.156 A ATOM 15 C LIG 1 -6.894 0.327 0.785 0.00 0.00 +0.084 A ATOM 16 CL LIG 1 -6.479 1.412 2.062 0.00 0.00 -0.080 Cl ATOM 17 C LIG 1 -8.227 -0.083 0.675 0.00 0.00 +0.028 A BRANCH 11 18 ATOM 18 C LIG 1 -10.137 -1.378 -0.435 0.00 0.00 +0.015 C ATOM 19 C LIG 1 -10.331 -2.412 0.705 0.00 0.00 +0.021 C ATOM 20 C LIG 1 -10.507 -2.116 -1.749 0.00 0.00 +0.021 C BRANCH 18 24 ATOM 21 C LIG 1 -12.784 2.113 -0.219 0.00 0.00 +0.120 A ATOM 22 C LIG 1 -11.792 2.019 -1.193 0.00 0.00 +0.046 A ATOM 23 C LIG 1 -10.954 0.902 -1.254 0.00 0.00 +0.008 A ATOM 24 C LIG 1 -11.084 -0.158 -0.336 0.00 0.00 -0.037 A ATOM 25 C LIG 1 -12.092 -0.050 0.636 0.00 0.00 +0.008 A ATOM 26 C LIG 1 -12.932 1.072 0.695 0.00 0.00 +0.046 A BRANCH 21 28 ATOM 27 C LIG 1 -14.532 3.414 0.730 0.00 0.00 +0.277 C ATOM 28 O LIG 1 -13.533 3.255 -0.269 0.00 0.00 -0.495 OA ENDBRANCH 21 28 ENDBRANCH 18 24 ENDBRANCH 11 18 BRANCH 13 29 ATOM 29 C LIG 1 -5.393 -1.440 -2.146 0.00 0.00 +0.103 C ATOM 30 N LIG 1 -4.638 -1.863 -2.920 0.00 0.00 -0.191 NA ENDBRANCH 13 29 ENDBRANCH 10 14 ENDBRANCH 9 10 ENDBRANCH 1 9 BRANCH 5 31 ATOM 31 C LIG 1 2.578 -0.763 1.982 0.00 0.00 +0.096 C BRANCH 31 32 ATOM 32 C LIG 1 4.003 -0.262 2.232 0.00 0.00 +0.011 C BRANCH 32 33 ATOM 33 C LIG 1 4.606 0.592 1.108 0.00 0.00 +0.019 C BRANCH 33 34 ATOM 34 C LIG 1 4.663 -0.127 -0.240 0.00 0.00 +0.101 C BRANCH 34 35 ATOM 35 N LIG 1 5.423 0.638 -1.221 0.00 0.00 -0.344 N ATOM 36 H LIG 1 4.989 1.528 -1.460 0.00 0.00 +0.146 HD BRANCH 35 37 ATOM 37 C LIG 1 6.814 0.679 -1.241 0.00 0.00 +0.030 A ATOM 38 C LIG 1 7.632 -0.223 -0.556 0.00 0.00 +0.062 A ATOM 39 C LIG 1 9.023 -0.179 -0.688 0.00 0.00 +0.137 A ATOM 40 F LIG 1 9.744 -1.068 0.014 0.00 0.00 -0.205 F ATOM 41 C LIG 1 9.643 0.745 -1.527 0.00 0.00 +0.072 A ATOM 42 C LIG 1 8.834 1.634 -2.242 0.00 0.00 +0.018 A ATOM 43 C LIG 1 7.440 1.590 -2.105 0.00 0.00 +0.024 A BRANCH 41 44 ATOM 44 C LIG 1 11.118 0.818 -1.715 0.00 0.00 +0.247 C ATOM 45 N LIG 1 11.902 -0.042 -0.981 0.00 0.00 -0.300 N ATOM 46 H LIG 1 11.459 -0.790 -0.448 0.00 0.00 +0.150 HD ATOM 47 O LIG 1 11.599 1.621 -2.510 0.00 0.00 -0.270 OA BRANCH 45 48 ATOM 48 C LIG 1 13.335 -0.154 -1.207 0.00 0.00 +0.160 C ATOM 49 C LIG 1 13.846 -1.444 -0.556 0.00 0.00 +0.240 C ATOM 50 O LIG 1 13.106 -2.371 -0.229 0.00 0.00 -0.273 OA ATOM 51 N LIG 1 15.204 -1.526 -0.367 0.00 0.00 -0.255 N ATOM 52 H LIG 1 15.534 -2.377 0.069 0.00 0.00 +0.158 HD ATOM 53 C LIG 1 16.087 -0.476 -0.339 0.00 0.00 +0.219 C ATOM 54 O LIG 1 17.228 -0.622 0.090 0.00 0.00 -0.275 OA ATOM 55 C LIG 1 15.593 0.839 -0.895 0.00 0.00 +0.098 C ATOM 56 C LIG 1 14.107 1.029 -0.631 0.00 0.00 +0.041 C ENDBRANCH 45 48 ENDBRANCH 41 44 ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 5 31 TORSDOF 15