REMARK Name = BDB047726 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.837 1.113 0.542 0.00 0.00 +0.060 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 2.291 0.692 0.300 0.00 0.00 -0.037 A ATOM 3 C LIG 1 3.330 1.572 0.670 0.00 0.00 +0.036 A ATOM 4 C LIG 1 4.663 1.190 0.460 0.00 0.00 +0.113 A ATOM 5 N LIG 1 5.832 1.853 0.723 0.00 0.00 -0.129 NA ATOM 6 N LIG 1 6.839 1.074 0.348 0.00 0.00 -0.065 NA ATOM 7 N LIG 1 6.310 -0.064 -0.141 0.00 0.00 -0.247 N ATOM 8 C LIG 1 7.186 -1.100 -0.617 0.00 0.00 +0.175 C ATOM 9 C LIG 1 4.942 -0.049 -0.102 0.00 0.00 +0.089 A ATOM 10 C LIG 1 3.945 -0.952 -0.479 0.00 0.00 +0.030 A ATOM 11 C LIG 1 2.618 -0.553 -0.265 0.00 0.00 +0.006 A ENDBRANCH 1 2 BRANCH 1 17 ATOM 12 C LIG 1 -2.190 0.008 -1.638 0.00 0.00 -0.013 A ATOM 13 C LIG 1 -1.743 0.391 -2.906 0.00 0.00 +0.045 A ATOM 14 CL LIG 1 -2.655 0.083 -4.339 0.00 0.00 -0.083 Cl ATOM 15 C LIG 1 -0.516 1.044 -3.051 0.00 0.00 +0.020 A ATOM 16 C LIG 1 0.296 1.286 -1.938 0.00 0.00 +0.006 A ATOM 17 C LIG 1 -0.096 0.877 -0.654 0.00 0.00 -0.039 A ATOM 18 C LIG 1 -1.360 0.284 -0.531 0.00 0.00 +0.010 A BRANCH 12 19 ATOM 19 C LIG 1 -3.463 -0.782 -1.404 0.00 0.00 +0.145 C BRANCH 19 21 ATOM 20 C LIG 1 -5.351 0.531 -0.536 0.00 0.00 +0.131 C ATOM 21 N LIG 1 -4.199 -0.327 -0.179 0.00 0.00 -0.180 NA BRANCH 21 22 ATOM 22 S LIG 1 -4.501 -1.567 0.942 0.00 0.00 +0.029 S ATOM 23 O LIG 1 -3.235 -2.207 1.250 0.00 0.00 -0.158 OA ATOM 24 O LIG 1 -5.626 -2.334 0.456 0.00 0.00 -0.158 OA ATOM 25 C LIG 1 -5.003 -0.665 2.395 0.00 0.00 +0.215 C ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 12 19 ENDBRANCH 1 17 BRANCH 1 26 ATOM 26 C LIG 1 0.365 0.659 1.944 0.00 0.00 +0.133 C BRANCH 26 27 ATOM 27 C LIG 1 -0.012 -0.799 2.066 0.00 0.00 +0.306 C ATOM 28 O LIG 1 0.606 -1.768 1.666 0.00 0.00 -0.251 OA BRANCH 27 29 ATOM 29 O LIG 1 -1.214 -0.945 2.668 0.00 0.00 -0.481 OA ATOM 30 H LIG 1 -1.501 -1.865 2.450 0.00 0.00 +0.295 HD ENDBRANCH 27 29 ENDBRANCH 26 27 ENDBRANCH 1 26 TORSDOF 8