REMARK Name = BDB004303 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.341 -0.729 -0.660 0.00 0.00 -0.328 N ATOM 2 C LIG 1 -1.619 -0.564 0.608 0.00 0.00 +0.105 C ATOM 3 C LIG 1 -0.161 -0.985 0.419 0.00 0.00 +0.024 C ATOM 4 C LIG 1 0.516 -0.204 -0.717 0.00 0.00 +0.006 C ATOM 5 C LIG 1 -0.345 -0.289 -1.996 0.00 0.00 +0.024 C ATOM 6 C LIG 1 -1.798 0.110 -1.741 0.00 0.00 +0.105 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 -5.885 -1.331 -1.649 0.00 0.00 +0.126 A ATOM 8 C LIG 1 -6.609 -0.725 -0.605 0.00 0.00 +0.005 A ATOM 9 C LIG 1 -5.892 -0.083 0.419 0.00 0.00 +0.048 A ATOM 10 C LIG 1 -4.498 -0.072 0.422 0.00 0.00 +0.145 A ATOM 11 F LIG 1 -3.891 0.569 1.433 0.00 0.00 -0.204 F ATOM 12 C LIG 1 -3.753 -0.683 -0.598 0.00 0.00 +0.069 A ATOM 13 C LIG 1 -4.481 -1.310 -1.629 0.00 0.00 +0.072 A BRANCH 8 14 ATOM 14 C LIG 1 -8.142 -0.710 -0.617 0.00 0.00 +0.067 C ATOM 15 C LIG 1 -8.715 0.480 -1.433 0.00 0.00 +0.068 C ATOM 16 C LIG 1 -10.232 0.542 -1.216 0.00 0.00 +0.238 C ATOM 17 O LIG 1 -10.623 0.672 0.152 0.00 0.00 -0.491 OA ATOM 18 C LIG 1 -10.022 -0.204 1.013 0.00 0.00 +0.128 A ATOM 19 C LIG 1 -10.656 -0.362 2.247 0.00 0.00 +0.091 A ATOM 20 C LIG 1 -10.142 -1.250 3.181 0.00 0.00 +0.120 A ATOM 21 C LIG 1 -9.002 -1.991 2.900 0.00 0.00 +0.046 A ATOM 22 C LIG 1 -8.359 -1.819 1.672 0.00 0.00 +0.011 A ATOM 23 C LIG 1 -8.836 -0.891 0.726 0.00 0.00 +0.003 A BRANCH 15 24 ATOM 24 C LIG 1 -8.023 1.832 -1.248 0.00 0.00 -0.040 A ATOM 25 C LIG 1 -8.209 2.641 -0.118 0.00 0.00 +0.004 A ATOM 26 C LIG 1 -7.537 3.860 0.010 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -6.665 4.289 -0.987 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -6.463 3.498 -2.114 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -7.135 2.281 -2.243 0.00 0.00 +0.004 A ENDBRANCH 15 24 BRANCH 20 30 ATOM 30 O LIG 1 -10.796 -1.376 4.371 0.00 0.00 -0.507 OA ATOM 31 H LIG 1 -10.329 -2.033 4.913 0.00 0.00 +0.292 HD ENDBRANCH 20 30 ENDBRANCH 8 14 BRANCH 7 33 ATOM 32 C LIG 1 -5.939 -2.567 -3.694 0.00 0.00 +0.277 C ATOM 33 O LIG 1 -6.633 -1.903 -2.646 0.00 0.00 -0.495 OA ENDBRANCH 7 33 ENDBRANCH 1 12 BRANCH 4 34 ATOM 34 C LIG 1 1.945 -0.699 -1.045 0.00 0.00 +0.088 C BRANCH 34 35 ATOM 35 N LIG 1 2.971 -0.690 -0.011 0.00 0.00 -0.299 NA ATOM 36 C LIG 1 3.037 -1.845 0.880 0.00 0.00 +0.103 C ATOM 37 C LIG 1 4.410 -1.953 1.595 0.00 0.00 +0.120 C ATOM 38 N LIG 1 4.984 -0.640 1.992 0.00 0.00 -0.326 N ATOM 39 C LIG 1 3.987 0.455 2.017 0.00 0.00 +0.120 C ATOM 40 C LIG 1 3.206 0.584 0.680 0.00 0.00 +0.103 C BRANCH 38 41 ATOM 41 C LIG 1 6.169 -0.250 1.348 0.00 0.00 +0.048 A ATOM 42 C LIG 1 6.473 -0.487 0.004 0.00 0.00 +0.134 A ATOM 43 N LIG 1 7.617 -0.107 -0.617 0.00 0.00 -0.249 NA ATOM 44 C LIG 1 8.523 0.557 0.138 0.00 0.00 +0.125 A ATOM 45 C LIG 1 8.322 0.866 1.478 0.00 0.00 +0.035 A ATOM 46 C LIG 1 7.130 0.459 2.077 0.00 0.00 +0.027 A BRANCH 44 47 ATOM 47 C LIG 1 9.799 0.946 -0.551 0.00 0.00 +0.263 C ATOM 48 N LIG 1 10.955 0.843 0.216 0.00 0.00 -0.299 N ATOM 49 H LIG 1 10.899 0.181 0.986 0.00 0.00 +0.150 HD ATOM 50 O LIG 1 9.816 1.298 -1.726 0.00 0.00 -0.269 OA BRANCH 48 51 ATOM 51 C LIG 1 12.261 0.942 -0.431 0.00 0.00 +0.160 C ATOM 52 C LIG 1 13.299 0.390 0.553 0.00 0.00 +0.240 C ATOM 53 O LIG 1 13.221 -0.750 1.014 0.00 0.00 -0.273 OA ATOM 54 N LIG 1 14.248 1.263 1.019 0.00 0.00 -0.255 N ATOM 55 H LIG 1 14.890 0.872 1.694 0.00 0.00 +0.158 HD ATOM 56 C LIG 1 14.064 2.615 1.148 0.00 0.00 +0.219 C ATOM 57 O LIG 1 14.719 3.263 1.959 0.00 0.00 -0.275 OA ATOM 58 C LIG 1 12.959 3.231 0.325 0.00 0.00 +0.098 C ATOM 59 C LIG 1 12.624 2.360 -0.875 0.00 0.00 +0.041 C ENDBRANCH 48 51 ENDBRANCH 44 47 ENDBRANCH 38 41 ENDBRANCH 34 35 ENDBRANCH 4 34 TORSDOF 10