REMARK Name = BDB055452 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.606 -0.305 -1.563 0.00 0.00 -0.202 N ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.424 -0.321 -0.378 0.00 0.00 +0.058 A ATOM 3 C LIG 1 -2.576 0.506 -0.340 0.00 0.00 -0.020 A ATOM 4 C LIG 1 -2.975 1.347 -1.536 0.00 0.00 +0.046 C ATOM 5 C LIG 1 -3.370 0.570 0.840 0.00 0.00 -0.010 A ATOM 6 C LIG 1 -3.017 -0.222 1.955 0.00 0.00 -0.042 A ATOM 7 C LIG 1 -3.819 -0.200 3.232 0.00 0.00 +0.044 C ATOM 8 C LIG 1 -1.900 -1.063 1.879 0.00 0.00 +0.009 A ATOM 9 C LIG 1 -1.092 -1.123 0.732 0.00 0.00 -0.027 A ATOM 10 C LIG 1 0.071 -2.076 0.796 0.00 0.00 +0.046 C BRANCH 5 11 ATOM 11 C LIG 1 -4.546 1.458 0.911 0.00 0.00 -0.017 A ATOM 12 C LIG 1 -5.836 0.966 0.653 0.00 0.00 +0.010 A ATOM 13 C LIG 1 -6.949 1.808 0.724 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -6.779 3.151 1.052 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 -8.149 4.188 1.140 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 -5.509 3.659 1.310 0.00 0.00 +0.020 A ATOM 17 C LIG 1 -4.397 2.815 1.240 0.00 0.00 +0.010 A ENDBRANCH 5 11 ENDBRANCH 1 2 BRANCH 1 18 ATOM 18 S LIG 1 0.561 0.926 -1.750 0.00 0.00 +0.075 S ATOM 19 O LIG 1 1.077 0.834 -3.105 0.00 0.00 -0.150 OA ATOM 20 O LIG 1 0.031 2.190 -1.285 0.00 0.00 -0.150 OA BRANCH 18 21 ATOM 21 C LIG 1 1.909 0.434 -0.661 0.00 0.00 +0.112 A ATOM 22 C LIG 1 2.056 0.897 0.671 0.00 0.00 -0.017 A ATOM 23 C LIG 1 1.080 1.868 1.289 0.00 0.00 +0.046 C ATOM 24 C LIG 1 3.195 0.469 1.415 0.00 0.00 -0.004 A ATOM 25 C LIG 1 3.389 0.906 2.849 0.00 0.00 +0.048 C ATOM 26 C LIG 1 4.155 -0.365 0.807 0.00 0.00 +0.125 A ATOM 27 C LIG 1 3.978 -0.826 -0.495 0.00 0.00 +0.048 A ATOM 28 C LIG 1 2.874 -0.413 -1.232 0.00 0.00 +0.032 A BRANCH 26 29 ATOM 29 O LIG 1 5.231 -0.788 1.545 0.00 0.00 -0.478 OA BRANCH 29 30 ATOM 30 C LIG 1 6.498 -0.407 0.994 0.00 0.00 +0.278 C ATOM 31 C LIG 1 7.540 -1.317 1.638 0.00 0.00 +0.064 C BRANCH 30 32 ATOM 32 C LIG 1 6.880 1.048 1.274 0.00 0.00 +0.346 C ATOM 33 O LIG 1 6.343 1.834 2.038 0.00 0.00 -0.247 OA BRANCH 32 34 ATOM 34 O LIG 1 7.953 1.446 0.554 0.00 0.00 -0.478 OA ATOM 35 H LIG 1 8.074 2.384 0.818 0.00 0.00 +0.295 HD ENDBRANCH 32 34 ENDBRANCH 30 32 ENDBRANCH 29 30 ENDBRANCH 26 29 ENDBRANCH 18 21 ENDBRANCH 1 18 BRANCH 1 36 ATOM 36 C LIG 1 -0.499 -1.533 -2.380 0.00 0.00 +0.131 C BRANCH 36 37 ATOM 37 C LIG 1 -1.343 -1.389 -3.647 0.00 0.00 +0.020 C BRANCH 37 39 ATOM 38 C LIG 1 -1.646 -3.883 -4.090 0.00 0.00 +0.004 C ATOM 39 C LIG 1 -1.161 -2.546 -4.630 0.00 0.00 -0.002 C ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 1 36 TORSDOF 11