REMARK Name = LIG000433 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.084 -0.297 -0.392 0.00 0.00 +0.088 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.863 0.770 -0.045 0.00 0.00 -0.301 NA ATOM 3 C LIG 1 -1.320 1.485 -1.272 0.00 0.00 +0.092 C ATOM 4 C LIG 1 -2.719 1.367 -0.734 0.00 0.00 -0.003 C ATOM 5 C LIG 1 -3.379 2.560 -0.086 0.00 0.00 +0.013 C ATOM 6 C LIG 1 -4.727 2.012 -0.654 0.00 0.00 -0.008 C ATOM 7 C LIG 1 -3.886 1.160 -1.659 0.00 0.00 +0.013 C ATOM 8 C LIG 1 -2.245 0.234 0.143 0.00 0.00 +0.092 C BRANCH 6 9 ATOM 9 C LIG 1 -5.664 3.065 -1.237 0.00 0.00 +0.022 C BRANCH 9 10 ATOM 10 C LIG 1 -6.850 2.426 -1.962 0.00 0.00 +0.102 C BRANCH 10 11 ATOM 11 N LIG 1 -7.748 1.768 -1.019 0.00 0.00 -0.343 N ATOM 12 H LIG 1 -7.897 0.775 -1.233 0.00 0.00 +0.146 HD BRANCH 11 13 ATOM 13 C LIG 1 -8.910 2.385 -0.565 0.00 0.00 +0.040 A ATOM 14 C LIG 1 -9.962 1.639 -0.044 0.00 0.00 +0.070 A ATOM 15 C LIG 1 -10.152 0.187 0.022 0.00 0.00 +0.256 C ATOM 16 N LIG 1 -11.335 -0.035 0.671 0.00 0.00 -0.222 N ATOM 17 C LIG 1 -11.975 1.141 0.949 0.00 0.00 +0.255 C ATOM 18 O LIG 1 -13.056 1.319 1.479 0.00 0.00 -0.270 OA ATOM 19 O LIG 1 -9.397 -0.629 -0.473 0.00 0.00 -0.269 OA ATOM 20 C LIG 1 -11.095 2.217 0.504 0.00 0.00 +0.051 A ATOM 21 C LIG 1 -11.262 3.583 0.580 0.00 0.00 +0.014 A ATOM 22 C LIG 1 -10.223 4.371 0.087 0.00 0.00 +0.003 A ATOM 23 C LIG 1 -9.063 3.779 -0.462 0.00 0.00 +0.024 A BRANCH 16 24 ATOM 24 C LIG 1 -11.950 -1.338 0.883 0.00 0.00 +0.171 C ATOM 25 C LIG 1 -12.463 -1.879 -0.455 0.00 0.00 +0.240 C ATOM 26 O LIG 1 -12.970 -1.173 -1.323 0.00 0.00 -0.273 OA ATOM 27 N LIG 1 -12.362 -3.234 -0.624 0.00 0.00 -0.255 N ATOM 28 H LIG 1 -12.766 -3.567 -1.491 0.00 0.00 +0.158 HD ATOM 29 C LIG 1 -11.233 -3.930 -0.292 0.00 0.00 +0.219 C ATOM 30 O LIG 1 -10.922 -4.945 -0.911 0.00 0.00 -0.275 OA ATOM 31 C LIG 1 -10.351 -3.334 0.777 0.00 0.00 +0.098 C ATOM 32 C LIG 1 -11.091 -2.340 1.658 0.00 0.00 +0.041 C ENDBRANCH 16 24 ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 6 9 ENDBRANCH 1 2 BRANCH 1 36 ATOM 33 C LIG 1 3.384 -0.600 0.572 0.00 0.00 +0.045 C ATOM 34 C LIG 1 2.784 -0.369 1.962 0.00 0.00 +0.010 C ATOM 35 C LIG 1 1.262 -0.184 1.900 0.00 0.00 +0.005 C ATOM 36 C LIG 1 0.549 -1.079 0.862 0.00 0.00 +0.003 C ATOM 37 C LIG 1 1.431 -2.273 0.472 0.00 0.00 +0.005 C ATOM 38 C LIG 1 2.803 -1.871 -0.076 0.00 0.00 +0.010 C BRANCH 33 45 ATOM 39 C LIG 1 9.248 -0.439 -1.087 0.00 0.00 +0.143 A ATOM 40 C LIG 1 9.628 -0.562 0.265 0.00 0.00 +0.077 A ATOM 41 C LIG 1 8.658 -0.681 1.267 0.00 0.00 +0.044 A ATOM 42 C LIG 1 7.305 -0.663 0.890 0.00 0.00 +0.041 A ATOM 43 C LIG 1 6.908 -0.527 -0.438 0.00 0.00 +0.082 A ATOM 44 N LIG 1 5.540 -0.503 -0.647 0.00 0.00 -0.244 NA ATOM 45 C LIG 1 4.896 -0.617 0.498 0.00 0.00 +0.083 A ATOM 46 S LIG 1 5.904 -0.796 1.879 0.00 0.00 -0.072 S ATOM 47 C LIG 1 7.894 -0.419 -1.440 0.00 0.00 +0.076 A BRANCH 40 48 ATOM 48 N LIG 1 11.011 -0.556 0.540 0.00 0.00 -0.277 N ATOM 49 H LIG 1 11.616 -0.486 -0.280 0.00 0.00 +0.155 HD ATOM 50 C LIG 1 11.657 -0.596 1.757 0.00 0.00 +0.267 C ATOM 51 O LIG 1 11.140 -0.655 2.867 0.00 0.00 -0.268 OA BRANCH 50 52 ATOM 52 C LIG 1 13.152 -0.548 1.630 0.00 0.00 +0.126 A ATOM 53 N LIG 1 13.650 -0.523 0.360 0.00 0.00 -0.238 NA ATOM 54 C LIG 1 15.007 -0.480 0.217 0.00 0.00 +0.144 A ATOM 55 C LIG 1 15.864 -0.447 1.321 0.00 0.00 +0.032 A ATOM 56 C LIG 1 15.325 -0.467 2.607 0.00 0.00 +0.004 A ATOM 57 C LIG 1 13.945 -0.521 2.769 0.00 0.00 +0.033 A BRANCH 54 58 ATOM 58 C LIG 1 15.610 -0.432 -1.181 0.00 0.00 +0.434 C ATOM 59 F LIG 1 16.654 -1.299 -1.333 0.00 0.00 -0.164 F ATOM 60 F LIG 1 16.111 0.799 -1.487 0.00 0.00 -0.164 F ATOM 61 F LIG 1 14.731 -0.737 -2.177 0.00 0.00 -0.164 F ENDBRANCH 54 58 ENDBRANCH 50 52 ENDBRANCH 40 48 BRANCH 39 63 ATOM 62 C LIG 1 9.950 -0.258 -3.364 0.00 0.00 +0.277 C ATOM 63 O LIG 1 10.288 -0.331 -1.984 0.00 0.00 -0.493 OA ENDBRANCH 39 63 ENDBRANCH 33 45 ENDBRANCH 1 36 TORSDOF 12