REMARK Name = BDB036580 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.827 0.910 -2.188 0.00 0.00 +0.142 A ATOM 2 C LIG 1 3.266 -0.007 -1.192 0.00 0.00 +0.078 A ATOM 3 C LIG 1 2.403 -1.021 -0.747 0.00 0.00 +0.076 A ATOM 4 C LIG 1 1.134 -1.062 -1.317 0.00 0.00 +0.171 A ATOM 5 C LIG 1 0.674 -0.182 -2.276 0.00 0.00 +0.068 A ATOM 6 C LIG 1 -0.654 -0.618 -2.529 0.00 0.00 +0.188 A ATOM 7 N LIG 1 -0.966 -1.680 -1.781 0.00 0.00 -0.061 NA ATOM 8 O LIG 1 0.158 -1.960 -1.026 0.00 0.00 -0.353 OA ATOM 9 C LIG 1 1.534 0.832 -2.735 0.00 0.00 +0.062 A ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 3.385 2.815 -3.527 0.00 0.00 +0.277 C ATOM 11 O LIG 1 3.769 1.846 -2.559 0.00 0.00 -0.493 OA ENDBRANCH 1 11 BRANCH 2 12 ATOM 12 N LIG 1 4.569 0.175 -0.655 0.00 0.00 -0.297 N ATOM 13 H LIG 1 5.155 0.692 -1.314 0.00 0.00 +0.154 HD BRANCH 12 14 ATOM 14 C LIG 1 5.112 -0.275 0.497 0.00 0.00 +0.119 A ATOM 15 N LIG 1 4.391 -0.573 1.625 0.00 0.00 -0.264 N ATOM 16 H LIG 1 3.392 -0.489 1.758 0.00 0.00 +0.190 HD ATOM 17 N LIG 1 5.142 -0.987 2.662 0.00 0.00 -0.177 NA ATOM 18 C LIG 1 6.386 -0.890 2.189 0.00 0.00 +0.068 A ATOM 19 C LIG 1 6.430 -0.439 0.857 0.00 0.00 +0.068 A BRANCH 18 20 ATOM 20 C LIG 1 7.640 -1.252 3.025 0.00 0.00 +0.040 C ATOM 21 C LIG 1 7.749 -0.757 4.445 0.00 0.00 +0.010 C ATOM 22 C LIG 1 8.626 -0.168 3.379 0.00 0.00 +0.010 C ENDBRANCH 18 20 ENDBRANCH 12 14 ENDBRANCH 2 12 BRANCH 6 23 ATOM 23 N LIG 1 -1.519 -0.005 -3.425 0.00 0.00 -0.196 N ATOM 24 H LIG 1 -1.286 0.905 -3.808 0.00 0.00 +0.175 HD BRANCH 23 25 ATOM 25 S LIG 1 -3.158 -0.345 -3.526 0.00 0.00 +0.081 S ATOM 26 O LIG 1 -3.276 -1.728 -3.938 0.00 0.00 -0.150 OA ATOM 27 O LIG 1 -3.721 0.713 -4.345 0.00 0.00 -0.150 OA BRANCH 25 28 ATOM 28 C LIG 1 -3.764 -0.100 -1.882 0.00 0.00 +0.191 A ATOM 29 C LIG 1 -4.562 -1.053 -1.248 0.00 0.00 +0.151 A ATOM 30 C LIG 1 -4.999 -0.840 0.068 0.00 0.00 +0.054 A ATOM 31 C LIG 1 -4.620 0.304 0.782 0.00 0.00 -0.012 A ATOM 32 C LIG 1 -3.831 1.262 0.130 0.00 0.00 +0.054 A ATOM 33 C LIG 1 -3.433 1.077 -1.199 0.00 0.00 +0.151 A BRANCH 31 34 ATOM 34 C LIG 1 -5.043 0.533 2.216 0.00 0.00 +0.149 C ATOM 35 O LIG 1 -6.013 -0.434 2.664 0.00 0.00 -0.372 OA ATOM 36 C LIG 1 -5.606 -0.936 3.943 0.00 0.00 +0.161 C ATOM 37 C LIG 1 -4.563 0.023 4.469 0.00 0.00 +0.031 C ATOM 38 C LIG 1 -3.878 0.455 3.197 0.00 0.00 +0.038 C ENDBRANCH 31 34 BRANCH 29 39 ATOM 39 O LIG 1 -5.033 -2.149 -1.917 0.00 0.00 -0.493 OA ATOM 40 C LIG 1 -4.446 -3.355 -1.425 0.00 0.00 +0.277 C ENDBRANCH 29 39 BRANCH 33 41 ATOM 41 O LIG 1 -2.664 2.048 -1.792 0.00 0.00 -0.493 OA ATOM 42 C LIG 1 -3.455 3.203 -2.092 0.00 0.00 +0.277 C ENDBRANCH 33 41 ENDBRANCH 25 28 ENDBRANCH 23 25 ENDBRANCH 6 23 TORSDOF 10