REMARK Name = LIG000490 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.348 1.290 0.543 0.00 0.00 +0.030 C ATOM 2 C LIG 1 -0.220 2.052 1.252 0.00 0.00 +0.026 C ATOM 3 C LIG 1 0.987 1.153 1.491 0.00 0.00 +0.108 C ATOM 4 N LIG 1 1.523 0.605 0.247 0.00 0.00 -0.301 N ATOM 5 C LIG 1 2.813 0.089 0.273 0.00 0.00 +0.216 C ATOM 6 O LIG 1 3.477 0.055 1.310 0.00 0.00 -0.276 OA ATOM 7 C LIG 1 0.637 0.596 -0.919 0.00 0.00 +0.108 C ATOM 8 C LIG 1 -0.811 0.313 -0.524 0.00 0.00 +0.026 C ENDROOT BRANCH 1 9 ATOM 9 C LIG 1 -2.385 2.272 -0.022 0.00 0.00 +0.232 C BRANCH 9 10 ATOM 10 O LIG 1 -3.471 1.536 -0.610 0.00 0.00 -0.489 OA BRANCH 10 14 ATOM 11 C LIG 1 -7.244 2.472 1.003 0.00 0.00 -0.035 A ATOM 12 C LIG 1 -6.572 1.274 1.327 0.00 0.00 +0.027 A ATOM 13 C LIG 1 -5.316 0.964 0.784 0.00 0.00 +0.095 A ATOM 14 C LIG 1 -4.687 1.871 -0.072 0.00 0.00 +0.156 A ATOM 15 C LIG 1 -5.346 3.055 -0.423 0.00 0.00 +0.084 A ATOM 16 CL LIG 1 -4.660 4.178 -1.543 0.00 0.00 -0.080 Cl ATOM 17 C LIG 1 -6.605 3.355 0.116 0.00 0.00 +0.028 A BRANCH 11 18 ATOM 18 C LIG 1 -8.630 2.765 1.631 0.00 0.00 +0.015 C ATOM 19 C LIG 1 -9.343 4.003 1.025 0.00 0.00 +0.021 C ATOM 20 C LIG 1 -8.364 3.109 3.120 0.00 0.00 +0.021 C BRANCH 18 24 ATOM 21 C LIG 1 -11.297 -0.648 0.980 0.00 0.00 +0.121 A ATOM 22 C LIG 1 -10.680 -0.013 -0.093 0.00 0.00 +0.046 A ATOM 23 C LIG 1 -9.831 1.076 0.131 0.00 0.00 +0.008 A ATOM 24 C LIG 1 -9.585 1.565 1.431 0.00 0.00 -0.037 A ATOM 25 C LIG 1 -10.242 0.928 2.495 0.00 0.00 +0.008 A ATOM 26 C LIG 1 -11.092 -0.160 2.267 0.00 0.00 +0.046 A BRANCH 21 27 ATOM 27 O LIG 1 -12.168 -1.696 0.881 0.00 0.00 -0.491 OA BRANCH 27 28 ATOM 28 C LIG 1 -11.936 -2.647 -0.163 0.00 0.00 +0.240 C BRANCH 28 30 ATOM 29 C LIG 1 -12.884 -3.729 -2.236 0.00 0.00 +0.019 C ATOM 30 C LIG 1 -13.141 -2.741 -1.094 0.00 0.00 +0.049 C ATOM 31 C LIG 1 -13.793 -1.427 -1.579 0.00 0.00 +0.172 C ATOM 32 O LIG 1 -15.114 -1.947 -1.266 0.00 0.00 -0.378 OA ATOM 33 C LIG 1 -14.509 -2.962 -0.416 0.00 0.00 +0.172 C ENDBRANCH 28 30 ENDBRANCH 27 28 ENDBRANCH 21 27 ENDBRANCH 18 24 ENDBRANCH 11 18 BRANCH 13 34 ATOM 34 C LIG 1 -4.700 -0.285 1.127 0.00 0.00 +0.103 C ATOM 35 N LIG 1 -4.210 -1.293 1.428 0.00 0.00 -0.191 NA ENDBRANCH 13 34 ENDBRANCH 10 14 ENDBRANCH 9 10 ENDBRANCH 1 9 BRANCH 5 36 ATOM 36 C LIG 1 3.371 -0.443 -1.040 0.00 0.00 +0.096 C BRANCH 36 37 ATOM 37 C LIG 1 4.846 -0.848 -0.953 0.00 0.00 +0.011 C BRANCH 37 38 ATOM 38 C LIG 1 5.783 0.367 -0.916 0.00 0.00 +0.019 C BRANCH 38 39 ATOM 39 C LIG 1 7.241 -0.012 -0.640 0.00 0.00 +0.101 C BRANCH 39 40 ATOM 40 N LIG 1 7.826 -0.699 -1.790 0.00 0.00 -0.344 N ATOM 41 H LIG 1 7.212 -1.405 -2.188 0.00 0.00 +0.146 HD BRANCH 40 42 ATOM 42 C LIG 1 9.149 -1.153 -1.727 0.00 0.00 +0.028 A ATOM 43 C LIG 1 10.098 -0.643 -0.829 0.00 0.00 +0.036 A ATOM 44 C LIG 1 11.395 -1.116 -0.911 0.00 0.00 +0.051 A ATOM 45 C LIG 1 12.574 -0.779 -0.115 0.00 0.00 +0.255 C ATOM 46 N LIG 1 13.601 -1.549 -0.588 0.00 0.00 -0.222 N ATOM 47 C LIG 1 13.209 -2.298 -1.665 0.00 0.00 +0.254 C ATOM 48 O LIG 1 13.872 -3.052 -2.353 0.00 0.00 -0.270 OA ATOM 49 O LIG 1 12.584 0.049 0.775 0.00 0.00 -0.270 OA ATOM 50 C LIG 1 11.785 -2.039 -1.859 0.00 0.00 +0.050 A ATOM 51 C LIG 1 10.900 -2.539 -2.787 0.00 0.00 +0.015 A ATOM 52 C LIG 1 9.579 -2.076 -2.718 0.00 0.00 +0.024 A BRANCH 46 53 ATOM 53 C LIG 1 14.991 -1.438 -0.171 0.00 0.00 +0.171 C ATOM 54 C LIG 1 15.596 -0.157 -0.752 0.00 0.00 +0.240 C ATOM 55 O LIG 1 15.152 0.427 -1.740 0.00 0.00 -0.273 OA ATOM 56 N LIG 1 16.742 0.294 -0.134 0.00 0.00 -0.255 N ATOM 57 H LIG 1 17.150 1.134 -0.522 0.00 0.00 +0.158 HD ATOM 58 C LIG 1 17.303 -0.160 1.034 0.00 0.00 +0.219 C ATOM 59 O LIG 1 18.288 0.389 1.518 0.00 0.00 -0.275 OA ATOM 60 C LIG 1 16.685 -1.397 1.645 0.00 0.00 +0.098 C ATOM 61 C LIG 1 15.196 -1.478 1.341 0.00 0.00 +0.041 C ENDBRANCH 46 53 ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 5 36 TORSDOF 16