REMARK Name = BDB036716 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.001 1.441 -2.019 0.00 0.00 +0.142 A ATOM 2 C LIG 1 2.665 0.458 -1.234 0.00 0.00 +0.078 A ATOM 3 C LIG 1 2.143 0.095 0.018 0.00 0.00 +0.076 A ATOM 4 C LIG 1 0.976 0.738 0.423 0.00 0.00 +0.171 A ATOM 5 C LIG 1 0.309 1.696 -0.314 0.00 0.00 +0.068 A ATOM 6 C LIG 1 -0.803 2.039 0.501 0.00 0.00 +0.188 A ATOM 7 N LIG 1 -0.802 1.342 1.640 0.00 0.00 -0.061 NA ATOM 8 O LIG 1 0.312 0.524 1.588 0.00 0.00 -0.353 OA ATOM 9 C LIG 1 0.823 2.064 -1.571 0.00 0.00 +0.062 A ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 2.093 2.800 -3.987 0.00 0.00 +0.277 C ATOM 11 O LIG 1 2.595 1.700 -3.237 0.00 0.00 -0.493 OA ENDBRANCH 1 11 BRANCH 2 12 ATOM 12 N LIG 1 3.871 -0.091 -1.744 0.00 0.00 -0.297 N ATOM 13 H LIG 1 3.902 0.005 -2.761 0.00 0.00 +0.154 HD BRANCH 12 14 ATOM 14 C LIG 1 4.869 -0.749 -1.113 0.00 0.00 +0.119 A ATOM 15 N LIG 1 5.194 -0.570 0.207 0.00 0.00 -0.264 N ATOM 16 H LIG 1 4.766 0.065 0.868 0.00 0.00 +0.190 HD ATOM 17 N LIG 1 6.232 -1.320 0.621 0.00 0.00 -0.177 NA ATOM 18 C LIG 1 6.615 -1.943 -0.494 0.00 0.00 +0.068 A ATOM 19 C LIG 1 5.816 -1.617 -1.605 0.00 0.00 +0.068 A BRANCH 18 20 ATOM 20 C LIG 1 7.809 -2.932 -0.540 0.00 0.00 +0.040 C ATOM 21 C LIG 1 9.121 -2.528 0.083 0.00 0.00 +0.010 C ATOM 22 C LIG 1 8.998 -2.615 -1.410 0.00 0.00 +0.010 C ENDBRANCH 18 20 ENDBRANCH 12 14 ENDBRANCH 2 12 BRANCH 6 23 ATOM 23 N LIG 1 -1.774 2.964 0.146 0.00 0.00 -0.196 N ATOM 24 H LIG 1 -1.826 3.302 -0.809 0.00 0.00 +0.175 HD BRANCH 23 25 ATOM 25 S LIG 1 -3.201 3.198 0.994 0.00 0.00 +0.081 S ATOM 26 O LIG 1 -4.035 4.013 0.128 0.00 0.00 -0.150 OA ATOM 27 O LIG 1 -2.834 3.674 2.311 0.00 0.00 -0.150 OA BRANCH 25 28 ATOM 28 C LIG 1 -3.947 1.596 1.065 0.00 0.00 +0.191 A ATOM 29 C LIG 1 -4.419 1.061 2.261 0.00 0.00 +0.151 A ATOM 30 C LIG 1 -4.976 -0.227 2.280 0.00 0.00 +0.054 A ATOM 31 C LIG 1 -5.050 -1.038 1.132 0.00 0.00 -0.012 A ATOM 32 C LIG 1 -4.578 -0.462 -0.062 0.00 0.00 +0.054 A ATOM 33 C LIG 1 -4.064 0.842 -0.107 0.00 0.00 +0.151 A BRANCH 31 34 ATOM 34 C LIG 1 -5.640 -2.507 1.162 0.00 0.00 +0.151 C ATOM 35 O LIG 1 -5.961 -3.019 2.490 0.00 0.00 -0.372 OA ATOM 36 C LIG 1 -5.283 -4.262 2.198 0.00 0.00 +0.163 C ATOM 37 C LIG 1 -4.674 -3.682 0.929 0.00 0.00 +0.064 C ENDBRANCH 31 34 BRANCH 29 38 ATOM 38 O LIG 1 -4.464 1.803 3.408 0.00 0.00 -0.493 OA ATOM 39 C LIG 1 -3.539 1.317 4.382 0.00 0.00 +0.277 C ENDBRANCH 29 38 BRANCH 33 40 ATOM 40 O LIG 1 -3.628 1.331 -1.313 0.00 0.00 -0.493 OA ATOM 41 C LIG 1 -4.738 1.646 -2.160 0.00 0.00 +0.277 C ENDBRANCH 33 40 ENDBRANCH 25 28 ENDBRANCH 23 25 ENDBRANCH 6 23 TORSDOF 10