REMARK Name = BDB036598 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.950 4.162 -0.487 0.00 0.00 -0.196 N ATOM 2 H LIG 1 1.302 4.441 -1.397 0.00 0.00 +0.175 HD ENDROOT BRANCH 1 8 ATOM 3 C LIG 1 4.434 1.325 -1.519 0.00 0.00 +0.142 A ATOM 4 C LIG 1 4.456 0.216 -0.627 0.00 0.00 +0.078 A ATOM 5 C LIG 1 3.494 0.118 0.390 0.00 0.00 +0.076 A ATOM 6 C LIG 1 2.553 1.142 0.466 0.00 0.00 +0.171 A ATOM 7 C LIG 1 2.506 2.231 -0.381 0.00 0.00 +0.068 A ATOM 8 C LIG 1 1.391 2.977 0.086 0.00 0.00 +0.188 A ATOM 9 N LIG 1 0.814 2.382 1.134 0.00 0.00 -0.061 NA ATOM 10 O LIG 1 1.541 1.229 1.368 0.00 0.00 -0.353 OA ATOM 11 C LIG 1 3.464 2.335 -1.406 0.00 0.00 +0.062 A BRANCH 3 13 ATOM 12 C LIG 1 5.561 2.462 -3.297 0.00 0.00 +0.277 C ATOM 13 O LIG 1 5.416 1.302 -2.487 0.00 0.00 -0.493 OA ENDBRANCH 3 13 BRANCH 4 14 ATOM 14 N LIG 1 5.497 -0.738 -0.784 0.00 0.00 -0.297 N ATOM 15 H LIG 1 5.859 -0.715 -1.740 0.00 0.00 +0.154 HD BRANCH 14 16 ATOM 16 C LIG 1 5.983 -1.653 0.083 0.00 0.00 +0.119 A ATOM 17 N LIG 1 5.942 -1.520 1.446 0.00 0.00 -0.264 N ATOM 18 H LIG 1 5.570 -0.744 1.979 0.00 0.00 +0.190 HD ATOM 19 N LIG 1 6.507 -2.542 2.113 0.00 0.00 -0.177 NA ATOM 20 C LIG 1 6.970 -3.326 1.137 0.00 0.00 +0.068 A ATOM 21 C LIG 1 6.691 -2.811 -0.145 0.00 0.00 +0.068 A BRANCH 20 22 ATOM 22 C LIG 1 7.735 -4.643 1.449 0.00 0.00 +0.040 C ATOM 23 C LIG 1 7.631 -5.829 0.526 0.00 0.00 +0.010 C ATOM 24 C LIG 1 8.915 -5.053 0.607 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 -0.502 4.906 -0.102 0.00 0.00 +0.081 S ATOM 26 O LIG 1 -0.707 5.911 -1.130 0.00 0.00 -0.150 OA ATOM 27 O LIG 1 -0.419 5.294 1.290 0.00 0.00 -0.150 OA BRANCH 25 28 ATOM 28 C LIG 1 -1.728 3.657 -0.355 0.00 0.00 +0.191 A ATOM 29 C LIG 1 -1.725 2.928 -1.551 0.00 0.00 +0.151 A ATOM 30 C LIG 1 -2.640 1.886 -1.749 0.00 0.00 +0.051 A ATOM 31 C LIG 1 -3.617 1.598 -0.787 0.00 0.00 -0.036 A ATOM 32 C LIG 1 -3.646 2.370 0.383 0.00 0.00 +0.051 A ATOM 33 C LIG 1 -2.701 3.381 0.607 0.00 0.00 +0.151 A BRANCH 31 34 ATOM 34 C LIG 1 -4.606 0.467 -1.027 0.00 0.00 +0.033 C ATOM 35 C LIG 1 -4.316 -0.727 -0.084 0.00 0.00 +0.093 C ATOM 36 N LIG 1 -5.410 -1.698 -0.168 0.00 0.00 -0.297 NA ATOM 37 C LIG 1 -6.666 -1.155 0.372 0.00 0.00 +0.085 C ATOM 38 C LIG 1 -6.783 0.373 0.281 0.00 0.00 +0.016 C ATOM 39 C LIG 1 -6.079 0.927 -0.953 0.00 0.00 +0.010 C BRANCH 36 40 ATOM 40 C LIG 1 -5.122 -3.038 0.360 0.00 0.00 +0.084 C ATOM 41 C LIG 1 -4.124 -3.879 -0.444 0.00 0.00 +0.178 C ATOM 42 O LIG 1 -3.627 -4.896 0.447 0.00 0.00 -0.378 OA ATOM 43 C LIG 1 -4.056 -4.578 1.778 0.00 0.00 +0.161 C ATOM 44 C LIG 1 -4.529 -3.138 1.756 0.00 0.00 +0.049 C ENDBRANCH 36 40 ENDBRANCH 31 34 BRANCH 29 45 ATOM 45 O LIG 1 -0.792 3.179 -2.526 0.00 0.00 -0.493 OA ATOM 46 C LIG 1 -1.407 3.763 -3.680 0.00 0.00 +0.277 C ENDBRANCH 29 45 BRANCH 33 47 ATOM 47 O LIG 1 -2.845 4.151 1.728 0.00 0.00 -0.493 OA ATOM 48 C LIG 1 -2.428 3.447 2.900 0.00 0.00 +0.277 C ENDBRANCH 33 47 ENDBRANCH 25 28 ENDBRANCH 1 25 TORSDOF 11