REMARK Name = BDB036604 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.031 4.772 0.903 0.00 0.00 -0.196 N ATOM 2 H LIG 1 -0.599 5.108 1.631 0.00 0.00 +0.175 HD ENDROOT BRANCH 1 8 ATOM 3 C LIG 1 3.437 1.988 -0.902 0.00 0.00 +0.142 A ATOM 4 C LIG 1 3.869 1.085 0.103 0.00 0.00 +0.078 A ATOM 5 C LIG 1 3.319 1.163 1.390 0.00 0.00 +0.076 A ATOM 6 C LIG 1 2.342 2.133 1.603 0.00 0.00 +0.171 A ATOM 7 C LIG 1 1.870 3.011 0.643 0.00 0.00 +0.068 A ATOM 8 C LIG 1 0.881 3.760 1.338 0.00 0.00 +0.188 A ATOM 9 N LIG 1 0.811 3.401 2.625 0.00 0.00 -0.061 NA ATOM 10 O LIG 1 1.715 2.370 2.783 0.00 0.00 -0.353 OA ATOM 11 C LIG 1 2.447 2.952 -0.640 0.00 0.00 +0.062 A BRANCH 3 13 ATOM 12 C LIG 1 3.611 2.653 -3.193 0.00 0.00 +0.277 C ATOM 13 O LIG 1 4.073 1.843 -2.117 0.00 0.00 -0.493 OA ENDBRANCH 3 13 BRANCH 4 14 ATOM 14 N LIG 1 4.830 0.103 -0.253 0.00 0.00 -0.297 N ATOM 15 H LIG 1 5.352 0.399 -1.081 0.00 0.00 +0.154 HD BRANCH 14 16 ATOM 16 C LIG 1 5.083 -1.109 0.290 0.00 0.00 +0.119 A ATOM 17 N LIG 1 4.188 -1.815 1.051 0.00 0.00 -0.264 N ATOM 18 H LIG 1 3.244 -1.548 1.300 0.00 0.00 +0.190 HD ATOM 19 N LIG 1 4.641 -3.014 1.459 0.00 0.00 -0.177 NA ATOM 20 C LIG 1 5.853 -3.081 0.907 0.00 0.00 +0.068 A ATOM 21 C LIG 1 6.171 -1.939 0.149 0.00 0.00 +0.068 A BRANCH 20 22 ATOM 22 C LIG 1 6.779 -4.313 1.065 0.00 0.00 +0.040 C ATOM 23 C LIG 1 7.094 -4.814 2.451 0.00 0.00 +0.010 C ATOM 24 C LIG 1 8.161 -4.139 1.641 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 -0.724 4.791 -0.593 0.00 0.00 +0.081 S ATOM 26 O LIG 1 -1.895 5.636 -0.460 0.00 0.00 -0.150 OA ATOM 27 O LIG 1 0.280 5.119 -1.583 0.00 0.00 -0.150 OA BRANCH 25 28 ATOM 28 C LIG 1 -1.315 3.137 -0.821 0.00 0.00 +0.191 A ATOM 29 C LIG 1 -0.974 2.373 -1.938 0.00 0.00 +0.151 A ATOM 30 C LIG 1 -1.414 1.047 -2.048 0.00 0.00 +0.051 A ATOM 31 C LIG 1 -2.233 0.474 -1.066 0.00 0.00 -0.037 A ATOM 32 C LIG 1 -2.607 1.262 0.030 0.00 0.00 +0.051 A ATOM 33 C LIG 1 -2.172 2.588 0.142 0.00 0.00 +0.151 A BRANCH 31 34 ATOM 34 C LIG 1 -2.681 -0.973 -1.201 0.00 0.00 +0.022 C ATOM 35 C LIG 1 -4.204 -1.072 -1.374 0.00 0.00 +0.023 C ATOM 36 C LIG 1 -4.683 -2.515 -1.208 0.00 0.00 +0.085 C ATOM 37 N LIG 1 -4.290 -3.133 0.066 0.00 0.00 -0.295 NA ATOM 38 C LIG 1 -3.304 -2.370 0.838 0.00 0.00 +0.085 C ATOM 39 C LIG 1 -2.171 -1.859 -0.050 0.00 0.00 +0.023 C BRANCH 37 40 ATOM 40 C LIG 1 -5.371 -3.605 0.960 0.00 0.00 +0.108 C ATOM 41 C LIG 1 -6.405 -4.479 0.241 0.00 0.00 +0.181 C ATOM 42 O LIG 1 -7.415 -3.438 0.338 0.00 0.00 -0.377 OA ATOM 43 C LIG 1 -6.528 -2.619 1.143 0.00 0.00 +0.181 C ENDBRANCH 37 40 ENDBRANCH 31 34 BRANCH 29 44 ATOM 44 O LIG 1 -0.150 2.833 -2.927 0.00 0.00 -0.493 OA ATOM 45 C LIG 1 -0.915 3.349 -4.019 0.00 0.00 +0.277 C ENDBRANCH 29 44 BRANCH 33 46 ATOM 46 O LIG 1 -2.522 3.313 1.252 0.00 0.00 -0.493 OA ATOM 47 C LIG 1 -3.924 3.595 1.272 0.00 0.00 +0.277 C ENDBRANCH 33 46 ENDBRANCH 25 28 ENDBRANCH 1 25 TORSDOF 11