REMARK Name = LIG001568 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.511 0.555 1.370 0.00 0.00 +0.237 C ATOM 2 N LIG 1 -0.373 0.254 2.094 0.00 0.00 -0.288 N ATOM 3 C LIG 1 0.494 1.336 2.588 0.00 0.00 +0.162 C ATOM 4 C LIG 1 1.210 0.722 3.796 0.00 0.00 +0.033 C ATOM 5 C LIG 1 1.209 -0.773 3.498 0.00 0.00 +0.021 C ATOM 6 C LIG 1 -0.138 -0.981 2.830 0.00 0.00 +0.109 C ATOM 7 O LIG 1 -1.734 1.705 0.980 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 1.527 1.813 1.547 0.00 0.00 +0.234 C ATOM 9 N LIG 1 1.766 0.924 0.523 0.00 0.00 -0.300 N ATOM 10 H LIG 1 1.011 0.275 0.328 0.00 0.00 +0.150 HD ATOM 11 O LIG 1 2.186 2.838 1.698 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 2.685 1.242 -0.581 0.00 0.00 +0.194 C BRANCH 12 13 ATOM 13 C LIG 1 1.818 1.757 -1.730 0.00 0.00 +0.328 C ATOM 14 O LIG 1 0.783 1.210 -2.101 0.00 0.00 -0.249 OA BRANCH 13 15 ATOM 15 O LIG 1 2.357 2.875 -2.289 0.00 0.00 -0.467 OA ATOM 16 C LIG 1 1.609 3.398 -3.385 0.00 0.00 +0.280 C ENDBRANCH 13 15 ENDBRANCH 12 13 BRANCH 12 17 ATOM 17 C LIG 1 3.457 -0.019 -1.059 0.00 0.00 +0.080 C BRANCH 17 18 ATOM 18 C LIG 1 4.392 0.288 -2.228 0.00 0.00 -0.038 A ATOM 19 C LIG 1 5.497 1.141 -2.081 0.00 0.00 +0.004 A ATOM 20 C LIG 1 6.327 1.423 -3.167 0.00 0.00 +0.000 A ATOM 21 C LIG 1 6.065 0.857 -4.413 0.00 0.00 +0.000 A ATOM 22 C LIG 1 4.973 0.008 -4.574 0.00 0.00 +0.000 A ATOM 23 C LIG 1 4.141 -0.276 -3.490 0.00 0.00 +0.004 A ENDBRANCH 17 18 BRANCH 17 24 ATOM 24 C LIG 1 4.187 -0.787 0.050 0.00 0.00 -0.038 A ATOM 25 C LIG 1 4.331 -2.181 -0.067 0.00 0.00 +0.004 A ATOM 26 C LIG 1 4.989 -2.920 0.918 0.00 0.00 +0.000 A ATOM 27 C LIG 1 5.519 -2.277 2.033 0.00 0.00 +0.000 A ATOM 28 C LIG 1 5.398 -0.895 2.160 0.00 0.00 +0.000 A ATOM 29 C LIG 1 4.742 -0.154 1.174 0.00 0.00 +0.004 A ENDBRANCH 17 24 ENDBRANCH 12 17 ENDBRANCH 9 12 ENDBRANCH 3 8 BRANCH 1 30 ATOM 30 C LIG 1 -2.459 -0.611 0.993 0.00 0.00 +0.162 C BRANCH 30 31 ATOM 31 C LIG 1 -1.927 -1.400 -0.228 0.00 0.00 +0.018 C ATOM 32 C LIG 1 -2.639 -2.766 -0.326 0.00 0.00 +0.006 C ATOM 33 C LIG 1 -2.454 -3.395 -1.701 0.00 0.00 +0.000 C ATOM 34 C LIG 1 -3.073 -2.537 -2.805 0.00 0.00 +0.000 C ATOM 35 C LIG 1 -3.137 -1.050 -2.457 0.00 0.00 +0.000 C ATOM 36 C LIG 1 -1.977 -0.623 -1.563 0.00 0.00 +0.006 C ENDBRANCH 30 31 BRANCH 30 38 ATOM 37 C LIG 1 -4.684 0.064 1.802 0.00 0.00 +0.230 C ATOM 38 N LIG 1 -3.785 -0.045 0.759 0.00 0.00 -0.302 N ATOM 39 H LIG 1 -3.816 0.703 0.075 0.00 0.00 +0.150 HD ATOM 40 O LIG 1 -4.502 -0.459 2.901 0.00 0.00 -0.274 OA BRANCH 37 41 ATOM 41 C LIG 1 -5.921 0.937 1.484 0.00 0.00 +0.137 C ATOM 42 C LIG 1 -5.627 2.354 1.976 0.00 0.00 +0.034 C BRANCH 41 44 ATOM 43 C LIG 1 -8.326 1.069 1.951 0.00 0.00 +0.101 C ATOM 44 N LIG 1 -7.102 0.304 2.098 0.00 0.00 -0.309 NA ATOM 45 H LIG 1 -6.901 0.134 3.087 0.00 0.00 +0.122 HD ENDBRANCH 41 44 ENDBRANCH 37 41 ENDBRANCH 30 38 ENDBRANCH 1 30 TORSDOF 12