REMARK Name = BDB036643 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.875 -0.527 -2.326 0.00 0.00 +0.142 A ATOM 2 C LIG 1 3.388 -1.052 -1.107 0.00 0.00 +0.078 A ATOM 3 C LIG 1 2.844 -0.632 0.116 0.00 0.00 +0.076 A ATOM 4 C LIG 1 1.817 0.305 0.060 0.00 0.00 +0.171 A ATOM 5 C LIG 1 1.302 0.839 -1.104 0.00 0.00 +0.068 A ATOM 6 C LIG 1 0.288 1.726 -0.653 0.00 0.00 +0.188 A ATOM 7 N LIG 1 0.201 1.725 0.680 0.00 0.00 -0.061 NA ATOM 8 O LIG 1 1.158 0.832 1.125 0.00 0.00 -0.353 OA ATOM 9 C LIG 1 1.834 0.417 -2.337 0.00 0.00 +0.062 A ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 3.119 -0.436 -4.704 0.00 0.00 +0.277 C ATOM 11 O LIG 1 3.474 -1.033 -3.462 0.00 0.00 -0.493 OA ENDBRANCH 1 11 BRANCH 2 12 ATOM 12 N LIG 1 4.455 -1.986 -1.187 0.00 0.00 -0.297 N ATOM 13 H LIG 1 4.557 -2.304 -2.154 0.00 0.00 +0.154 HD BRANCH 12 14 ATOM 14 C LIG 1 5.387 -2.308 -0.260 0.00 0.00 +0.119 A ATOM 15 N LIG 1 6.219 -3.379 -0.472 0.00 0.00 -0.264 N ATOM 16 H LIG 1 6.219 -4.012 -1.262 0.00 0.00 +0.190 HD ATOM 17 N LIG 1 7.105 -3.596 0.515 0.00 0.00 -0.177 NA ATOM 18 C LIG 1 6.846 -2.608 1.371 0.00 0.00 +0.068 A ATOM 19 C LIG 1 5.790 -1.780 0.947 0.00 0.00 +0.068 A BRANCH 18 20 ATOM 20 C LIG 1 7.627 -2.411 2.696 0.00 0.00 +0.040 C ATOM 21 C LIG 1 9.133 -2.456 2.676 0.00 0.00 +0.010 C ATOM 22 C LIG 1 8.428 -1.150 2.901 0.00 0.00 +0.010 C ENDBRANCH 18 20 ENDBRANCH 12 14 ENDBRANCH 2 12 BRANCH 6 23 ATOM 23 N LIG 1 -0.518 2.480 -1.494 0.00 0.00 -0.196 N ATOM 24 H LIG 1 -0.534 2.280 -2.489 0.00 0.00 +0.175 HD BRANCH 23 25 ATOM 25 S LIG 1 -1.871 3.328 -0.985 0.00 0.00 +0.081 S ATOM 26 O LIG 1 -2.570 3.705 -2.200 0.00 0.00 -0.150 OA ATOM 27 O LIG 1 -1.409 4.345 -0.065 0.00 0.00 -0.150 OA BRANCH 25 28 ATOM 28 C LIG 1 -2.875 2.124 -0.167 0.00 0.00 +0.191 A ATOM 29 C LIG 1 -3.425 2.364 1.093 0.00 0.00 +0.151 A ATOM 30 C LIG 1 -4.205 1.380 1.718 0.00 0.00 +0.052 A ATOM 31 C LIG 1 -4.424 0.133 1.114 0.00 0.00 -0.026 A ATOM 32 C LIG 1 -3.852 -0.105 -0.141 0.00 0.00 +0.052 A ATOM 33 C LIG 1 -3.124 0.897 -0.796 0.00 0.00 +0.151 A BRANCH 29 34 ATOM 34 O LIG 1 -3.332 3.584 1.702 0.00 0.00 -0.493 OA ATOM 35 C LIG 1 -2.434 3.543 2.813 0.00 0.00 +0.277 C ENDBRANCH 29 34 BRANCH 33 36 ATOM 36 O LIG 1 -2.624 0.626 -2.046 0.00 0.00 -0.493 OA ATOM 37 C LIG 1 -3.680 0.630 -3.014 0.00 0.00 +0.277 C ENDBRANCH 33 36 BRANCH 31 38 ATOM 38 C LIG 1 -5.247 -0.926 1.819 0.00 0.00 +0.120 C BRANCH 38 39 ATOM 39 N LIG 1 -6.687 -1.049 1.536 0.00 0.00 -0.287 NA ATOM 40 C LIG 1 -7.416 0.228 1.451 0.00 0.00 +0.161 C ATOM 41 C LIG 1 -7.530 0.084 -0.083 0.00 0.00 +0.274 C ATOM 42 F LIG 1 -8.779 0.181 -0.598 0.00 0.00 -0.203 F ATOM 43 F LIG 1 -6.744 0.898 -0.828 0.00 0.00 -0.203 F ATOM 44 C LIG 1 -7.002 -1.351 0.131 0.00 0.00 +0.161 C ENDBRANCH 38 39 ENDBRANCH 31 38 ENDBRANCH 25 28 ENDBRANCH 23 25 ENDBRANCH 6 23 TORSDOF 11