REMARK Name = BDB054831 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.201 -0.936 -2.047 0.00 0.00 +0.237 C ATOM 2 N LIG 1 -0.244 -1.918 -1.749 0.00 0.00 -0.278 N ATOM 3 C LIG 1 1.120 -1.717 -2.256 0.00 0.00 +0.172 C ATOM 4 C LIG 1 1.156 -2.232 -3.685 0.00 0.00 +0.102 C ATOM 5 S LIG 1 0.122 -3.743 -3.590 0.00 0.00 -0.139 S ATOM 6 C LIG 1 -0.625 -3.294 -1.982 0.00 0.00 +0.178 C ATOM 7 O LIG 1 -0.967 -0.041 -2.859 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 1.771 -0.337 -2.062 0.00 0.00 +0.234 C ATOM 9 N LIG 1 1.453 0.274 -0.865 0.00 0.00 -0.313 N ATOM 10 H LIG 1 0.637 -0.062 -0.352 0.00 0.00 +0.149 HD ATOM 11 O LIG 1 2.633 0.097 -2.825 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 1.974 1.580 -0.503 0.00 0.00 +0.117 C BRANCH 12 13 ATOM 13 C LIG 1 3.466 1.571 -0.078 0.00 0.00 +0.066 C BRANCH 13 14 ATOM 14 C LIG 1 3.834 0.683 1.115 0.00 0.00 -0.038 A ATOM 15 C LIG 1 2.893 0.184 2.027 0.00 0.00 +0.004 A ATOM 16 C LIG 1 3.291 -0.621 3.098 0.00 0.00 +0.000 A ATOM 17 C LIG 1 4.636 -0.933 3.280 0.00 0.00 +0.000 A ATOM 18 C LIG 1 5.586 -0.441 2.391 0.00 0.00 +0.000 A ATOM 19 C LIG 1 5.189 0.359 1.318 0.00 0.00 +0.004 A ENDBRANCH 13 14 BRANCH 13 20 ATOM 20 C LIG 1 3.933 3.017 0.107 0.00 0.00 -0.038 A ATOM 21 C LIG 1 3.628 3.747 1.267 0.00 0.00 +0.004 A ATOM 22 C LIG 1 4.049 5.072 1.403 0.00 0.00 +0.000 A ATOM 23 C LIG 1 4.771 5.684 0.381 0.00 0.00 +0.000 A ATOM 24 C LIG 1 5.072 4.975 -0.780 0.00 0.00 +0.000 A ATOM 25 C LIG 1 4.655 3.650 -0.918 0.00 0.00 +0.004 A ENDBRANCH 13 20 ENDBRANCH 12 13 ENDBRANCH 9 12 ENDBRANCH 3 8 BRANCH 1 26 ATOM 26 C LIG 1 -2.596 -1.079 -1.347 0.00 0.00 +0.162 C BRANCH 26 27 ATOM 27 C LIG 1 -3.370 0.274 -1.325 0.00 0.00 +0.018 C ATOM 28 C LIG 1 -3.885 0.652 -2.741 0.00 0.00 +0.006 C ATOM 29 C LIG 1 -5.400 0.524 -2.925 0.00 0.00 +0.000 C ATOM 30 C LIG 1 -5.955 -0.692 -2.198 0.00 0.00 +0.000 C ATOM 31 C LIG 1 -5.678 -0.639 -0.696 0.00 0.00 +0.000 C ATOM 32 C LIG 1 -4.542 0.314 -0.328 0.00 0.00 +0.006 C ENDBRANCH 26 27 BRANCH 26 34 ATOM 33 C LIG 1 -1.681 -1.163 0.976 0.00 0.00 +0.230 C ATOM 34 N LIG 1 -2.462 -1.711 -0.026 0.00 0.00 -0.302 N ATOM 35 H LIG 1 -3.179 -2.371 0.244 0.00 0.00 +0.150 HD ATOM 36 O LIG 1 -0.957 -0.185 0.796 0.00 0.00 -0.274 OA BRANCH 33 37 ATOM 37 C LIG 1 -1.799 -1.890 2.340 0.00 0.00 +0.137 C ATOM 38 C LIG 1 -2.997 -1.315 3.094 0.00 0.00 +0.034 C BRANCH 37 40 ATOM 39 C LIG 1 -0.492 -2.385 4.358 0.00 0.00 +0.101 C ATOM 40 N LIG 1 -0.515 -1.757 3.049 0.00 0.00 -0.309 NA ATOM 41 H LIG 1 -0.281 -0.764 3.122 0.00 0.00 +0.122 HD ENDBRANCH 37 40 ENDBRANCH 33 37 ENDBRANCH 26 34 ENDBRANCH 1 26 TORSDOF 10