REMARK Name = BDB036572 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.540 0.111 0.835 0.00 0.00 +0.078 A ATOM 2 C LIG 1 3.159 -0.372 2.117 0.00 0.00 +0.142 A ATOM 3 C LIG 1 1.872 -0.142 2.635 0.00 0.00 +0.062 A ATOM 4 C LIG 1 0.957 0.588 1.853 0.00 0.00 +0.068 A ATOM 5 C LIG 1 1.360 1.046 0.613 0.00 0.00 +0.171 A ATOM 6 O LIG 1 0.334 1.720 0.030 0.00 0.00 -0.353 OA ATOM 7 N LIG 1 -0.762 1.714 0.874 0.00 0.00 -0.061 NA ATOM 8 C LIG 1 -0.386 1.039 1.962 0.00 0.00 +0.188 A ATOM 9 C LIG 1 2.621 0.838 0.064 0.00 0.00 +0.076 A ENDROOT BRANCH 1 10 ATOM 10 N LIG 1 4.859 -0.172 0.389 0.00 0.00 -0.295 N ATOM 11 H LIG 1 5.349 -0.702 1.106 0.00 0.00 +0.154 HD BRANCH 10 16 ATOM 12 C LIG 1 7.220 0.188 -2.194 0.00 0.00 +0.038 A ATOM 13 N LIG 1 6.108 0.829 -2.662 0.00 0.00 -0.280 N ATOM 14 H LIG 1 5.985 1.302 -3.551 0.00 0.00 +0.189 HD ATOM 15 N LIG 1 5.073 0.804 -1.813 0.00 0.00 -0.158 NA ATOM 16 C LIG 1 5.519 0.130 -0.750 0.00 0.00 +0.145 A ATOM 17 C LIG 1 6.864 -0.277 -0.947 0.00 0.00 +0.068 A BRANCH 12 19 ATOM 18 C LIG 1 8.492 -1.129 -3.877 0.00 0.00 +0.010 C ATOM 19 C LIG 1 8.482 0.092 -2.971 0.00 0.00 +0.051 C ENDBRANCH 12 19 ENDBRANCH 10 16 ENDBRANCH 1 10 BRANCH 2 20 ATOM 20 O LIG 1 4.147 -1.071 2.780 0.00 0.00 -0.493 OA ATOM 21 C LIG 1 3.849 -1.544 4.088 0.00 0.00 +0.277 C ENDBRANCH 2 20 BRANCH 8 22 ATOM 22 N LIG 1 -1.205 0.789 3.052 0.00 0.00 -0.196 N ATOM 23 H LIG 1 -0.874 0.231 3.831 0.00 0.00 +0.175 HD BRANCH 22 24 ATOM 24 S LIG 1 -2.751 1.378 3.244 0.00 0.00 +0.074 S ATOM 25 O LIG 1 -3.212 0.830 4.506 0.00 0.00 -0.150 OA ATOM 26 O LIG 1 -2.768 2.806 3.018 0.00 0.00 -0.150 OA BRANCH 24 27 ATOM 27 C LIG 1 -3.674 0.567 1.962 0.00 0.00 +0.109 A ATOM 28 C LIG 1 -4.104 -0.751 2.156 0.00 0.00 +0.032 A ATOM 29 C LIG 1 -4.855 -1.381 1.163 0.00 0.00 +0.048 A ATOM 30 C LIG 1 -5.194 -0.689 -0.002 0.00 0.00 +0.129 A ATOM 31 C LIG 1 -4.758 0.626 -0.195 0.00 0.00 +0.048 A ATOM 32 C LIG 1 -4.008 1.262 0.796 0.00 0.00 +0.032 A BRANCH 30 33 ATOM 33 O LIG 1 -5.906 -1.385 -0.953 0.00 0.00 -0.456 OA BRANCH 33 34 ATOM 34 C LIG 1 -6.965 -0.738 -1.548 0.00 0.00 +0.128 A ATOM 35 C LIG 1 -7.952 -0.076 -0.814 0.00 0.00 +0.046 A ATOM 36 C LIG 1 -9.019 0.530 -1.478 0.00 0.00 +0.004 A ATOM 37 C LIG 1 -9.107 0.459 -2.869 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -8.133 -0.224 -3.598 0.00 0.00 +0.004 A ATOM 39 C LIG 1 -7.064 -0.830 -2.937 0.00 0.00 +0.046 A ENDBRANCH 33 34 ENDBRANCH 30 33 ENDBRANCH 24 27 ENDBRANCH 22 24 ENDBRANCH 8 22 TORSDOF 9