REMARK Name = BDB045323 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.386 -0.017 -0.930 0.00 0.00 -0.288 N ATOM 2 C LIG 1 -0.931 -1.431 -1.112 0.00 0.00 +0.114 C ATOM 3 C LIG 1 0.572 -1.620 -1.484 0.00 0.00 +0.045 C ATOM 4 C LIG 1 1.028 -0.508 -2.423 0.00 0.00 +0.026 C ATOM 5 C LIG 1 0.810 0.872 -1.795 0.00 0.00 +0.053 C ATOM 6 C LIG 1 1.279 1.942 -2.806 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -0.694 1.042 -1.550 0.00 0.00 +0.223 C ATOM 8 O LIG 1 -1.239 2.120 -1.804 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -1.256 -2.341 0.072 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -0.723 -2.100 1.350 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -1.010 -2.955 2.418 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -1.815 -4.071 2.213 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -2.163 -5.128 3.525 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -2.336 -4.341 0.951 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -2.056 -3.482 -0.115 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 0.859 -2.994 -2.090 0.00 0.00 -0.041 A ATOM 17 C LIG 1 0.317 -3.392 -3.323 0.00 0.00 +0.024 A ATOM 18 C LIG 1 0.583 -4.663 -3.835 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -0.102 -5.134 -5.342 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 1.390 -5.555 -3.134 0.00 0.00 +0.020 A ATOM 21 C LIG 1 1.937 -5.172 -1.911 0.00 0.00 +0.002 A ATOM 22 C LIG 1 1.673 -3.902 -1.393 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 -2.816 0.275 -0.622 0.00 0.00 +0.101 C BRANCH 23 24 ATOM 24 C LIG 1 -3.735 -0.488 -1.562 0.00 0.00 +0.011 C ATOM 25 C LIG 1 -4.950 0.186 -2.155 0.00 0.00 +0.006 C ATOM 26 C LIG 1 -3.780 -0.154 -3.034 0.00 0.00 +0.006 C ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 -3.270 0.097 0.824 0.00 0.00 +0.189 C BRANCH 27 28 ATOM 28 S LIG 1 -2.451 1.113 2.045 0.00 0.00 -0.024 S ATOM 29 O LIG 1 -1.037 1.198 1.727 0.00 0.00 -0.174 OA ATOM 30 O LIG 1 -2.835 0.538 3.326 0.00 0.00 -0.174 OA BRANCH 28 32 ATOM 31 C LIG 1 -2.678 3.600 0.782 0.00 0.00 +0.035 C ATOM 32 C LIG 1 -3.158 2.812 2.004 0.00 0.00 +0.080 C ATOM 33 C LIG 1 -2.660 3.542 3.269 0.00 0.00 +0.035 C ATOM 34 C LIG 1 -4.690 2.763 2.030 0.00 0.00 +0.035 C ENDBRANCH 28 32 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 1 23 BRANCH 5 35 ATOM 35 C LIG 1 1.488 1.130 -0.427 0.00 0.00 +0.112 C BRANCH 35 36 ATOM 36 C LIG 1 3.002 0.999 -0.375 0.00 0.00 +0.218 C ATOM 37 N LIG 1 3.519 1.549 0.786 0.00 0.00 -0.285 N ATOM 38 H LIG 1 2.849 2.014 1.405 0.00 0.00 +0.155 HD ATOM 39 O LIG 1 3.643 0.423 -1.245 0.00 0.00 -0.275 OA BRANCH 37 40 ATOM 40 C LIG 1 4.877 1.639 1.189 0.00 0.00 +0.047 A ATOM 41 C LIG 1 5.195 2.230 2.432 0.00 0.00 +0.080 A ATOM 42 C LIG 1 6.534 2.396 2.829 0.00 0.00 +0.017 A ATOM 43 C LIG 1 7.564 1.932 2.016 0.00 0.00 +0.001 A ATOM 44 C LIG 1 7.261 1.313 0.807 0.00 0.00 +0.002 A ATOM 45 C LIG 1 5.931 1.173 0.395 0.00 0.00 +0.024 A BRANCH 41 46 ATOM 46 C LIG 1 4.113 2.708 3.329 0.00 0.00 +0.339 C ATOM 47 O LIG 1 3.081 3.205 2.909 0.00 0.00 -0.245 OA BRANCH 46 48 ATOM 48 O LIG 1 4.345 2.475 4.638 0.00 0.00 -0.477 OA ATOM 49 H LIG 1 5.100 1.886 4.825 0.00 0.00 +0.295 HD ENDBRANCH 46 48 ENDBRANCH 41 46 ENDBRANCH 37 40 ENDBRANCH 35 36 ENDBRANCH 5 35 TORSDOF 12