REMARK Name = LIG000890 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.777 0.455 0.305 0.00 0.00 +0.237 C ATOM 2 N LIG 1 -0.589 0.467 -0.388 0.00 0.00 -0.286 N ATOM 3 C LIG 1 0.239 -0.732 -0.468 0.00 0.00 +0.164 C ATOM 4 C LIG 1 1.074 -0.528 -1.729 0.00 0.00 +0.065 C ATOM 5 C LIG 1 1.266 0.987 -1.773 0.00 0.00 +0.134 C ATOM 6 C LIG 1 -0.077 1.515 -1.260 0.00 0.00 +0.140 C ATOM 7 O LIG 1 -2.178 -0.575 0.860 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 1.161 -0.866 0.762 0.00 0.00 +0.234 C ATOM 9 N LIG 1 1.755 -2.109 0.872 0.00 0.00 -0.310 N ATOM 10 H LIG 1 1.632 -2.775 0.121 0.00 0.00 +0.149 HD ATOM 11 O LIG 1 1.404 0.065 1.528 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 2.844 -2.344 1.792 0.00 0.00 +0.139 C BRANCH 12 13 ATOM 13 C LIG 1 4.160 -2.061 1.112 0.00 0.00 -0.030 A ATOM 14 C LIG 1 4.798 -3.046 0.346 0.00 0.00 +0.006 A ATOM 15 C LIG 1 5.980 -2.753 -0.342 0.00 0.00 +0.009 A ATOM 16 C LIG 1 6.547 -1.468 -0.289 0.00 0.00 -0.016 A ATOM 17 C LIG 1 5.907 -0.493 0.492 0.00 0.00 +0.009 A ATOM 18 C LIG 1 4.726 -0.783 1.177 0.00 0.00 +0.006 A BRANCH 16 19 ATOM 19 C LIG 1 7.790 -1.164 -1.019 0.00 0.00 +0.000 A ATOM 20 C LIG 1 7.867 -0.222 -2.064 0.00 0.00 +0.049 A ATOM 21 CL LIG 1 6.477 0.646 -2.629 0.00 0.00 -0.083 Cl ATOM 22 C LIG 1 9.082 0.039 -2.708 0.00 0.00 +0.020 A ATOM 23 C LIG 1 10.240 -0.636 -2.325 0.00 0.00 +0.001 A ATOM 24 C LIG 1 10.186 -1.576 -1.300 0.00 0.00 +0.001 A ATOM 25 C LIG 1 8.974 -1.836 -0.656 0.00 0.00 +0.010 A ENDBRANCH 16 19 ENDBRANCH 12 13 ENDBRANCH 9 12 ENDBRANCH 3 8 BRANCH 5 26 ATOM 26 O LIG 1 1.549 1.396 -3.100 0.00 0.00 -0.390 OA ATOM 27 H LIG 1 1.693 2.358 -3.091 0.00 0.00 +0.210 HD ENDBRANCH 5 26 BRANCH 1 28 ATOM 28 C LIG 1 -2.615 1.759 0.349 0.00 0.00 +0.165 C BRANCH 28 30 ATOM 29 C LIG 1 -1.129 2.867 2.097 0.00 0.00 +0.013 C ATOM 30 C LIG 1 -2.575 2.479 1.735 0.00 0.00 -0.011 C ATOM 31 C LIG 1 -3.148 1.622 2.880 0.00 0.00 +0.013 C ATOM 32 C LIG 1 -3.402 3.781 1.648 0.00 0.00 +0.013 C ENDBRANCH 28 30 BRANCH 28 33 ATOM 33 N LIG 1 -3.970 1.358 -0.026 0.00 0.00 -0.299 N ATOM 34 H LIG 1 -4.415 0.663 0.568 0.00 0.00 +0.150 HD ATOM 35 C LIG 1 -4.372 1.353 -1.343 0.00 0.00 +0.251 C ATOM 36 O LIG 1 -3.738 1.904 -2.238 0.00 0.00 -0.270 OA BRANCH 35 37 ATOM 37 C LIG 1 -5.600 0.629 -1.606 0.00 0.00 +0.117 A ATOM 38 C LIG 1 -6.401 -0.076 -0.725 0.00 0.00 +0.226 A ATOM 39 O LIG 1 -6.284 -0.310 0.587 0.00 0.00 -0.476 OA ATOM 40 C LIG 1 -7.447 -0.855 1.228 0.00 0.00 +0.232 C ATOM 41 C LIG 1 -8.080 -1.975 0.407 0.00 0.00 +0.064 C ATOM 42 C LIG 1 -8.470 -1.439 -0.962 0.00 0.00 +0.150 C ATOM 43 N LIG 1 -7.414 -0.598 -1.484 0.00 0.00 -0.232 N ATOM 44 N LIG 1 -7.364 -0.263 -2.782 0.00 0.00 -0.176 NA ATOM 45 C LIG 1 -6.254 0.480 -2.854 0.00 0.00 +0.151 A ENDBRANCH 35 37 ENDBRANCH 28 33 ENDBRANCH 1 28 TORSDOF 9