REMARK Name = LIG000033 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.636 -0.687 -1.709 0.00 0.00 +0.237 C ATOM 2 N LIG 1 0.004 -1.900 -1.656 0.00 0.00 -0.286 N ATOM 3 C LIG 1 1.174 -2.084 -0.807 0.00 0.00 +0.164 C ATOM 4 C LIG 1 1.253 -3.591 -0.588 0.00 0.00 +0.065 C ATOM 5 C LIG 1 0.669 -4.168 -1.879 0.00 0.00 +0.134 C ATOM 6 C LIG 1 -0.406 -3.152 -2.275 0.00 0.00 +0.140 C ATOM 7 O LIG 1 -0.251 0.266 -1.021 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 2.438 -1.577 -1.526 0.00 0.00 +0.234 C ATOM 9 N LIG 1 3.378 -1.013 -0.687 0.00 0.00 -0.310 N ATOM 10 H LIG 1 3.049 -0.629 0.196 0.00 0.00 +0.149 HD ATOM 11 O LIG 1 2.621 -1.717 -2.735 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 4.556 -0.401 -1.256 0.00 0.00 +0.139 C BRANCH 12 13 ATOM 13 C LIG 1 5.400 0.238 -0.185 0.00 0.00 -0.030 A ATOM 14 C LIG 1 6.375 -0.504 0.496 0.00 0.00 +0.006 A ATOM 15 C LIG 1 7.141 0.089 1.507 0.00 0.00 +0.009 A ATOM 16 C LIG 1 6.940 1.431 1.859 0.00 0.00 -0.010 A ATOM 17 C LIG 1 5.955 2.167 1.185 0.00 0.00 +0.009 A ATOM 18 C LIG 1 5.188 1.576 0.176 0.00 0.00 +0.006 A BRANCH 16 19 ATOM 19 C LIG 1 7.725 2.060 2.920 0.00 0.00 +0.042 A ATOM 20 C LIG 1 7.320 2.631 4.120 0.00 0.00 +0.053 A ATOM 21 C LIG 1 5.930 2.707 4.647 0.00 0.00 +0.067 C ATOM 22 N LIG 1 8.340 3.175 4.886 0.00 0.00 -0.252 NA ATOM 23 C LIG 1 9.490 3.016 4.270 0.00 0.00 +0.156 A ATOM 24 S LIG 1 9.434 2.201 2.766 0.00 0.00 -0.075 S ENDBRANCH 16 19 ENDBRANCH 12 13 ENDBRANCH 9 12 ENDBRANCH 3 8 BRANCH 5 25 ATOM 25 O LIG 1 0.144 -5.468 -1.658 0.00 0.00 -0.390 OA ATOM 26 H LIG 1 -0.572 -5.403 -1.001 0.00 0.00 +0.210 HD ENDBRANCH 5 25 BRANCH 1 27 ATOM 27 C LIG 1 -1.874 -0.538 -2.630 0.00 0.00 +0.164 C BRANCH 27 29 ATOM 28 C LIG 1 -3.779 -0.777 -1.078 0.00 0.00 +0.234 C ATOM 29 N LIG 1 -2.908 0.048 -1.766 0.00 0.00 -0.302 N ATOM 30 H LIG 1 -2.594 0.883 -1.285 0.00 0.00 +0.150 HD ATOM 31 O LIG 1 -3.876 -1.978 -1.351 0.00 0.00 -0.274 OA BRANCH 28 32 ATOM 32 C LIG 1 -4.734 -0.093 -0.062 0.00 0.00 +0.163 C BRANCH 32 35 ATOM 33 C LIG 1 -5.264 -2.928 2.420 0.00 0.00 +0.109 C ATOM 34 C LIG 1 -4.553 -1.776 1.762 0.00 0.00 +0.211 C ATOM 35 N LIG 1 -5.302 -1.139 0.798 0.00 0.00 -0.304 N ATOM 36 H LIG 1 -6.048 -1.685 0.387 0.00 0.00 +0.149 HD ATOM 37 O LIG 1 -3.404 -1.466 2.058 0.00 0.00 -0.276 OA ENDBRANCH 32 35 BRANCH 32 38 ATOM 38 C LIG 1 -4.146 1.108 0.701 0.00 0.00 +0.067 C BRANCH 38 39 ATOM 39 C LIG 1 -5.123 1.756 1.660 0.00 0.00 -0.045 A ATOM 40 C LIG 1 -4.985 1.571 3.044 0.00 0.00 +0.004 A ATOM 41 C LIG 1 -5.890 2.158 3.932 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -6.941 2.934 3.446 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -7.087 3.127 2.073 0.00 0.00 +0.000 A ATOM 44 C LIG 1 -6.183 2.541 1.183 0.00 0.00 +0.004 A ENDBRANCH 38 39 ENDBRANCH 32 38 ENDBRANCH 28 32 ENDBRANCH 27 29 BRANCH 27 45 ATOM 45 C LIG 1 -1.601 0.329 -3.898 0.00 0.00 -0.011 C ATOM 46 C LIG 1 -2.899 0.421 -4.733 0.00 0.00 +0.013 C ATOM 47 C LIG 1 -1.139 1.762 -3.571 0.00 0.00 +0.013 C ATOM 48 C LIG 1 -0.524 -0.340 -4.774 0.00 0.00 +0.013 C ENDBRANCH 27 45 ENDBRANCH 1 27 TORSDOF 12