REMARK Name = BDB060192 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.941 -1.274 -0.108 0.00 0.00 +0.057 A ATOM 2 C LIG 1 0.043 -0.512 -0.851 0.00 0.00 -0.002 A ATOM 3 C LIG 1 0.305 0.424 -1.986 0.00 0.00 +0.058 C ATOM 4 C LIG 1 -1.119 0.727 -2.464 0.00 0.00 +0.111 C ATOM 5 N LIG 1 -2.025 0.419 -1.352 0.00 0.00 -0.314 N ATOM 6 C LIG 1 -1.332 -0.473 -0.541 0.00 0.00 +0.036 A ATOM 7 C LIG 1 -1.810 -1.217 0.527 0.00 0.00 +0.023 A ATOM 8 C LIG 1 -0.923 -2.001 1.271 0.00 0.00 +0.004 A ATOM 9 C LIG 1 0.442 -2.015 0.967 0.00 0.00 +0.025 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.479 0.502 -1.596 0.00 0.00 +0.192 C BRANCH 10 11 ATOM 11 C LIG 1 -4.063 1.728 -0.885 0.00 0.00 -0.015 A ATOM 12 C LIG 1 -5.082 2.476 -1.512 0.00 0.00 +0.051 A ATOM 13 C LIG 1 -5.674 3.564 -0.865 0.00 0.00 +0.120 A ATOM 14 C LIG 1 -5.256 3.903 0.423 0.00 0.00 +0.045 A ATOM 15 C LIG 1 -4.248 3.179 1.056 0.00 0.00 +0.004 A ATOM 16 C LIG 1 -3.655 2.098 0.407 0.00 0.00 +0.006 A BRANCH 13 17 ATOM 17 O LIG 1 -6.666 4.359 -1.369 0.00 0.00 -0.495 OA ATOM 18 C LIG 1 -7.074 4.113 -2.710 0.00 0.00 +0.277 C ENDBRANCH 13 17 ENDBRANCH 10 11 BRANCH 10 19 ATOM 19 C LIG 1 -4.274 -0.815 -1.379 0.00 0.00 +0.257 C ATOM 20 N LIG 1 -5.287 -0.784 -0.393 0.00 0.00 -0.184 N ATOM 21 H LIG 1 -5.523 0.096 0.057 0.00 0.00 +0.177 HD ATOM 22 O LIG 1 -4.038 -1.825 -2.034 0.00 0.00 -0.272 OA BRANCH 20 23 ATOM 23 S LIG 1 -6.415 -1.988 -0.192 0.00 0.00 +0.078 S ATOM 24 O LIG 1 -5.878 -2.921 0.779 0.00 0.00 -0.150 OA ATOM 25 O LIG 1 -6.944 -2.413 -1.467 0.00 0.00 -0.150 OA BRANCH 23 26 ATOM 26 C LIG 1 -7.729 -1.103 0.622 0.00 0.00 +0.150 A ATOM 27 C LIG 1 -8.288 0.030 0.024 0.00 0.00 +0.147 A ATOM 28 C LIG 1 -9.285 0.748 0.690 0.00 0.00 +0.051 A ATOM 29 C LIG 1 -9.765 0.310 1.931 0.00 0.00 -0.047 A ATOM 30 C LIG 1 -10.810 1.105 2.658 0.00 0.00 +0.044 C ATOM 31 C LIG 1 -9.208 -0.835 2.516 0.00 0.00 +0.005 A ATOM 32 C LIG 1 -8.192 -1.542 1.866 0.00 0.00 +0.033 A BRANCH 27 33 ATOM 33 O LIG 1 -7.802 0.512 -1.163 0.00 0.00 -0.493 OA ATOM 34 C LIG 1 -8.725 0.251 -2.227 0.00 0.00 +0.277 C ENDBRANCH 27 33 ENDBRANCH 23 26 ENDBRANCH 20 23 ENDBRANCH 10 19 ENDBRANCH 5 10 BRANCH 1 35 ATOM 35 N LIG 1 2.372 -1.188 -0.226 0.00 0.00 -0.194 N BRANCH 35 36 ATOM 36 S LIG 1 3.070 -1.551 -1.726 0.00 0.00 +0.075 S ATOM 37 O LIG 1 3.360 -0.291 -2.385 0.00 0.00 -0.150 OA ATOM 38 O LIG 1 2.321 -2.598 -2.385 0.00 0.00 -0.150 OA BRANCH 36 39 ATOM 39 C LIG 1 4.631 -2.259 -1.261 0.00 0.00 +0.109 A ATOM 40 C LIG 1 4.653 -3.345 -0.384 0.00 0.00 +0.032 A ATOM 41 C LIG 1 5.879 -3.887 0.011 0.00 0.00 +0.047 A ATOM 42 C LIG 1 7.074 -3.355 -0.476 0.00 0.00 +0.120 A ATOM 43 C LIG 1 7.035 -2.280 -1.371 0.00 0.00 +0.047 A ATOM 44 C LIG 1 5.817 -1.722 -1.762 0.00 0.00 +0.032 A BRANCH 42 45 ATOM 45 O LIG 1 8.333 -3.790 -0.165 0.00 0.00 -0.495 OA ATOM 46 C LIG 1 8.432 -4.782 0.851 0.00 0.00 +0.277 C ENDBRANCH 42 45 ENDBRANCH 36 39 ENDBRANCH 35 36 BRANCH 35 47 ATOM 47 C LIG 1 3.005 -0.108 0.571 0.00 0.00 +0.228 C BRANCH 47 50 ATOM 48 N LIG 1 5.255 -0.274 1.590 0.00 0.00 -0.184 N ATOM 49 H LIG 1 5.597 0.314 0.836 0.00 0.00 +0.177 HD ATOM 50 C LIG 1 3.908 -0.681 1.655 0.00 0.00 +0.251 C ATOM 51 O LIG 1 3.490 -1.438 2.522 0.00 0.00 -0.272 OA BRANCH 48 52 ATOM 52 S LIG 1 6.341 -0.596 2.816 0.00 0.00 +0.074 S ATOM 53 O LIG 1 5.898 0.094 4.007 0.00 0.00 -0.150 OA ATOM 54 O LIG 1 6.673 -2.003 2.807 0.00 0.00 -0.150 OA BRANCH 52 58 ATOM 55 C LIG 1 9.962 1.715 1.236 0.00 0.00 +0.120 A ATOM 56 C LIG 1 9.826 0.347 0.970 0.00 0.00 +0.047 A ATOM 57 C LIG 1 8.735 -0.371 1.462 0.00 0.00 +0.032 A ATOM 58 C LIG 1 7.764 0.293 2.212 0.00 0.00 +0.109 A ATOM 59 C LIG 1 7.895 1.656 2.500 0.00 0.00 +0.032 A ATOM 60 C LIG 1 8.993 2.366 2.006 0.00 0.00 +0.047 A BRANCH 55 62 ATOM 61 C LIG 1 11.310 3.662 1.011 0.00 0.00 +0.277 C ATOM 62 O LIG 1 11.073 2.296 0.688 0.00 0.00 -0.495 OA ENDBRANCH 55 62 ENDBRANCH 52 58 ENDBRANCH 48 52 ENDBRANCH 47 50 ENDBRANCH 35 47 ENDBRANCH 1 35 TORSDOF 16