REMARK Name = BDB036637 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.173 -2.843 3.114 0.00 0.00 -0.196 N ATOM 2 H LIG 1 -0.188 -3.796 3.109 0.00 0.00 +0.175 HD ENDROOT BRANCH 1 8 ATOM 3 C LIG 1 2.590 0.865 1.375 0.00 0.00 +0.142 A ATOM 4 C LIG 1 3.280 0.454 0.204 0.00 0.00 +0.078 A ATOM 5 C LIG 1 3.175 -0.873 -0.230 0.00 0.00 +0.076 A ATOM 6 C LIG 1 2.388 -1.732 0.535 0.00 0.00 +0.171 A ATOM 7 C LIG 1 1.697 -1.370 1.678 0.00 0.00 +0.068 A ATOM 8 C LIG 1 1.043 -2.573 2.063 0.00 0.00 +0.188 A ATOM 9 N LIG 1 1.355 -3.583 1.243 0.00 0.00 -0.061 NA ATOM 10 O LIG 1 2.180 -3.047 0.275 0.00 0.00 -0.353 OA ATOM 11 C LIG 1 1.810 -0.038 2.119 0.00 0.00 +0.062 A BRANCH 3 13 ATOM 12 C LIG 1 2.116 2.658 2.885 0.00 0.00 +0.277 C ATOM 13 O LIG 1 2.753 2.197 1.698 0.00 0.00 -0.493 OA ENDBRANCH 3 13 BRANCH 4 14 ATOM 14 N LIG 1 4.065 1.424 -0.475 0.00 0.00 -0.297 N ATOM 15 H LIG 1 3.853 2.350 -0.098 0.00 0.00 +0.154 HD BRANCH 14 16 ATOM 16 C LIG 1 5.106 1.250 -1.322 0.00 0.00 +0.119 A ATOM 17 N LIG 1 5.608 2.325 -2.013 0.00 0.00 -0.264 N ATOM 18 H LIG 1 5.275 3.280 -1.990 0.00 0.00 +0.190 HD ATOM 19 N LIG 1 6.643 2.031 -2.817 0.00 0.00 -0.177 NA ATOM 20 C LIG 1 6.826 0.725 -2.614 0.00 0.00 +0.068 A ATOM 21 C LIG 1 5.903 0.190 -1.691 0.00 0.00 +0.068 A BRANCH 20 22 ATOM 22 C LIG 1 7.958 -0.059 -3.336 0.00 0.00 +0.040 C ATOM 23 C LIG 1 7.768 -1.504 -3.714 0.00 0.00 +0.010 C ATOM 24 C LIG 1 8.719 -1.137 -2.609 0.00 0.00 +0.010 C ENDBRANCH 20 22 ENDBRANCH 14 16 ENDBRANCH 4 14 ENDBRANCH 1 8 BRANCH 1 25 ATOM 25 S LIG 1 -0.991 -1.777 3.680 0.00 0.00 +0.081 S ATOM 26 O LIG 1 -2.004 -2.572 4.345 0.00 0.00 -0.150 OA ATOM 27 O LIG 1 -0.295 -0.747 4.423 0.00 0.00 -0.150 OA BRANCH 25 28 ATOM 28 C LIG 1 -1.746 -1.094 2.222 0.00 0.00 +0.191 A ATOM 29 C LIG 1 -1.877 0.289 2.056 0.00 0.00 +0.151 A ATOM 30 C LIG 1 -2.402 0.810 0.871 0.00 0.00 +0.052 A ATOM 31 C LIG 1 -2.855 -0.042 -0.140 0.00 0.00 -0.026 A ATOM 32 C LIG 1 -2.760 -1.430 0.050 0.00 0.00 +0.052 A ATOM 33 C LIG 1 -2.212 -1.968 1.222 0.00 0.00 +0.151 A BRANCH 29 34 ATOM 34 O LIG 1 -1.448 1.201 2.980 0.00 0.00 -0.493 OA ATOM 35 C LIG 1 -2.506 1.536 3.882 0.00 0.00 +0.277 C ENDBRANCH 29 34 BRANCH 33 36 ATOM 36 O LIG 1 -2.101 -3.313 1.457 0.00 0.00 -0.493 OA ATOM 37 C LIG 1 -2.468 -4.208 0.412 0.00 0.00 +0.277 C ENDBRANCH 33 36 BRANCH 31 38 ATOM 38 C LIG 1 -3.424 0.520 -1.427 0.00 0.00 +0.120 C BRANCH 38 39 ATOM 39 N LIG 1 -4.785 0.037 -1.712 0.00 0.00 -0.295 NA ATOM 40 C LIG 1 -5.186 0.340 -3.100 0.00 0.00 +0.121 C ATOM 41 C LIG 1 -5.516 1.813 -3.369 0.00 0.00 +0.180 C ATOM 42 F LIG 1 -6.013 1.936 -4.629 0.00 0.00 -0.244 F ATOM 43 C LIG 1 -6.556 2.328 -2.384 0.00 0.00 +0.039 C ATOM 44 C LIG 1 -6.146 2.023 -0.948 0.00 0.00 +0.018 C ATOM 45 C LIG 1 -5.797 0.541 -0.768 0.00 0.00 +0.085 C ENDBRANCH 38 39 ENDBRANCH 31 38 ENDBRANCH 25 28 ENDBRANCH 1 25 TORSDOF 11