REMARK Name = BDB036627 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.674 -3.334 1.280 0.00 0.00 -0.196 N ATOM 2 H LIG 1 0.816 -3.545 2.262 0.00 0.00 +0.175 HD ENDROOT BRANCH 1 8 ATOM 3 C LIG 1 4.167 -0.701 2.734 0.00 0.00 +0.142 A ATOM 4 C LIG 1 4.479 0.294 1.765 0.00 0.00 +0.078 A ATOM 5 C LIG 1 3.746 0.359 0.572 0.00 0.00 +0.076 A ATOM 6 C LIG 1 2.738 -0.584 0.399 0.00 0.00 +0.171 A ATOM 7 C LIG 1 2.414 -1.566 1.315 0.00 0.00 +0.068 A ATOM 8 C LIG 1 1.339 -2.262 0.701 0.00 0.00 +0.188 A ATOM 9 N LIG 1 1.040 -1.740 -0.491 0.00 0.00 -0.061 NA ATOM 10 O LIG 1 1.916 -0.686 -0.678 0.00 0.00 -0.353 OA ATOM 11 C LIG 1 3.138 -1.634 2.520 0.00 0.00 +0.062 A BRANCH 3 13 ATOM 12 C LIG 1 4.792 -1.712 4.810 0.00 0.00 +0.277 C ATOM 13 O LIG 1 4.941 -0.649 3.875 0.00 0.00 -0.493 OA ENDBRANCH 3 13 BRANCH 4 14 ATOM 14 N LIG 1 5.549 1.183 2.054 0.00 0.00 -0.297 N ATOM 15 H LIG 1 5.805 1.099 3.040 0.00 0.00 +0.154 HD BRANCH 14 16 ATOM 16 C LIG 1 6.322 1.900 1.204 0.00 0.00 +0.119 A ATOM 17 N LIG 1 7.183 2.848 1.699 0.00 0.00 -0.264 N ATOM 18 H LIG 1 7.312 3.117 2.666 0.00 0.00 +0.190 HD ATOM 19 N LIG 1 7.903 3.485 0.760 0.00 0.00 -0.177 NA ATOM 20 C LIG 1 7.502 2.909 -0.374 0.00 0.00 +0.068 A ATOM 21 C LIG 1 6.526 1.915 -0.157 0.00 0.00 +0.068 A BRANCH 20 22 ATOM 22 C LIG 1 8.096 3.325 -1.749 0.00 0.00 +0.040 C ATOM 23 C LIG 1 7.240 3.306 -2.989 0.00 0.00 +0.010 C ATOM 24 C LIG 1 8.337 2.293 -2.819 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 -0.743 -3.995 0.675 0.00 0.00 +0.081 S ATOM 26 O LIG 1 -1.247 -4.858 1.728 0.00 0.00 -0.150 OA ATOM 27 O LIG 1 -0.432 -4.542 -0.629 0.00 0.00 -0.150 OA BRANCH 25 28 ATOM 28 C LIG 1 -1.860 -2.630 0.554 0.00 0.00 +0.191 A ATOM 29 C LIG 1 -2.022 -1.778 1.650 0.00 0.00 +0.151 A ATOM 30 C LIG 1 -2.852 -0.651 1.555 0.00 0.00 +0.052 A ATOM 31 C LIG 1 -3.598 -0.364 0.397 0.00 0.00 -0.035 A ATOM 32 C LIG 1 -3.455 -1.276 -0.667 0.00 0.00 +0.052 A ATOM 33 C LIG 1 -2.591 -2.381 -0.605 0.00 0.00 +0.151 A BRANCH 31 34 ATOM 34 C LIG 1 -4.545 0.909 0.322 0.00 0.00 +0.047 C ATOM 35 C LIG 1 -4.410 1.889 -0.878 0.00 0.00 +0.094 C ATOM 36 N LIG 1 -5.876 2.078 -0.813 0.00 0.00 -0.296 NA ATOM 37 C LIG 1 -6.010 0.750 -0.176 0.00 0.00 +0.094 C BRANCH 36 38 ATOM 38 C LIG 1 -6.488 2.195 -2.138 0.00 0.00 +0.084 C ATOM 39 C LIG 1 -6.208 1.199 -3.270 0.00 0.00 +0.178 C ATOM 40 O LIG 1 -7.329 1.263 -4.171 0.00 0.00 -0.378 OA ATOM 41 C LIG 1 -8.360 2.047 -3.555 0.00 0.00 +0.161 C ATOM 42 C LIG 1 -8.006 2.166 -2.088 0.00 0.00 +0.049 C ENDBRANCH 36 38 ENDBRANCH 31 34 BRANCH 29 43 ATOM 43 O LIG 1 -1.332 -1.990 2.818 0.00 0.00 -0.493 OA ATOM 44 C LIG 1 -2.218 -2.403 3.864 0.00 0.00 +0.277 C ENDBRANCH 29 43 BRANCH 33 45 ATOM 45 O LIG 1 -2.593 -3.251 -1.659 0.00 0.00 -0.493 OA ATOM 46 C LIG 1 -1.883 -2.716 -2.778 0.00 0.00 +0.277 C ENDBRANCH 33 45 ENDBRANCH 25 28 ENDBRANCH 1 25 TORSDOF 11