REMARK Name = BDB036672 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.555 -2.651 1.904 0.00 0.00 -0.196 N ATOM 2 H LIG 1 0.446 -3.527 1.404 0.00 0.00 +0.175 HD ENDROOT BRANCH 1 10 ATOM 3 C LIG 1 -3.555 -0.834 -0.869 0.00 0.00 +0.078 A ATOM 4 C LIG 1 -3.139 -2.193 -0.817 0.00 0.00 +0.142 A ATOM 5 C LIG 1 -2.033 -2.592 -0.046 0.00 0.00 +0.062 A ATOM 6 C LIG 1 -1.338 -1.610 0.683 0.00 0.00 +0.068 A ATOM 7 C LIG 1 -1.764 -0.298 0.606 0.00 0.00 +0.171 A ATOM 8 O LIG 1 -0.954 0.482 1.368 0.00 0.00 -0.353 OA ATOM 9 N LIG 1 0.016 -0.303 1.964 0.00 0.00 -0.061 NA ATOM 10 C LIG 1 -0.215 -1.552 1.551 0.00 0.00 +0.188 A ATOM 11 C LIG 1 -2.850 0.139 -0.146 0.00 0.00 +0.076 A BRANCH 3 12 ATOM 12 N LIG 1 -4.696 -0.522 -1.656 0.00 0.00 -0.297 N ATOM 13 H LIG 1 -4.927 -1.320 -2.251 0.00 0.00 +0.154 HD BRANCH 12 18 ATOM 14 C LIG 1 -6.844 2.288 -1.155 0.00 0.00 +0.064 A ATOM 15 N LIG 1 -7.271 1.806 -2.327 0.00 0.00 -0.177 NA ATOM 16 N LIG 1 -6.480 0.741 -2.540 0.00 0.00 -0.264 N ATOM 17 H LIG 1 -6.617 0.205 -3.386 0.00 0.00 +0.190 HD ATOM 18 C LIG 1 -5.544 0.528 -1.560 0.00 0.00 +0.119 A ATOM 19 C LIG 1 -5.771 1.522 -0.636 0.00 0.00 +0.068 A BRANCH 14 21 ATOM 20 C LIG 1 -8.661 3.112 0.355 0.00 0.00 +0.010 C ATOM 21 C LIG 1 -7.492 3.484 -0.545 0.00 0.00 +0.054 C ENDBRANCH 14 21 ENDBRANCH 12 18 ENDBRANCH 3 12 BRANCH 4 22 ATOM 22 O LIG 1 -3.895 -3.052 -1.588 0.00 0.00 -0.493 OA ATOM 23 C LIG 1 -3.640 -4.445 -1.449 0.00 0.00 +0.277 C ENDBRANCH 4 22 ENDBRANCH 1 10 BRANCH 1 24 ATOM 24 S LIG 1 2.004 -2.552 2.740 0.00 0.00 +0.081 S ATOM 25 O LIG 1 1.706 -1.993 4.040 0.00 0.00 -0.150 OA ATOM 26 O LIG 1 2.603 -3.870 2.631 0.00 0.00 -0.150 OA BRANCH 24 27 ATOM 27 C LIG 1 3.005 -1.458 1.774 0.00 0.00 +0.191 A ATOM 28 C LIG 1 3.130 -1.678 0.398 0.00 0.00 +0.151 A ATOM 29 C LIG 1 3.859 -0.788 -0.405 0.00 0.00 +0.058 A ATOM 30 C LIG 1 4.541 0.306 0.153 0.00 0.00 +0.009 A ATOM 31 C LIG 1 4.442 0.478 1.546 0.00 0.00 +0.058 A ATOM 32 C LIG 1 3.674 -0.379 2.349 0.00 0.00 +0.151 A BRANCH 30 33 ATOM 33 C LIG 1 5.331 1.246 -0.665 0.00 0.00 +0.089 A ATOM 34 N LIG 1 5.424 2.518 -0.196 0.00 0.00 -0.252 NA ATOM 35 C LIG 1 6.144 3.388 -0.945 0.00 0.00 +0.134 A ATOM 36 C LIG 1 6.769 3.029 -2.131 0.00 0.00 +0.056 A ATOM 37 C LIG 1 7.551 4.032 -2.918 0.00 0.00 +0.067 C ATOM 38 N LIG 1 6.693 1.765 -2.606 0.00 0.00 -0.257 NA ATOM 39 C LIG 1 5.971 0.895 -1.853 0.00 0.00 +0.139 A ENDBRANCH 30 33 BRANCH 28 40 ATOM 40 O LIG 1 2.490 -2.730 -0.211 0.00 0.00 -0.493 OA ATOM 41 C LIG 1 3.432 -3.727 -0.621 0.00 0.00 +0.277 C ENDBRANCH 28 40 BRANCH 32 42 ATOM 42 O LIG 1 3.705 -0.193 3.703 0.00 0.00 -0.493 OA ATOM 43 C LIG 1 2.964 0.967 4.088 0.00 0.00 +0.277 C ENDBRANCH 32 42 ENDBRANCH 24 27 ENDBRANCH 1 24 TORSDOF 10