REMARK Name = BDB034926 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.974 -0.780 0.966 0.00 0.00 -0.004 A ATOM 2 C LIG 1 0.263 -2.004 0.802 0.00 0.00 -0.010 A ATOM 3 C LIG 1 -1.078 -2.098 1.275 0.00 0.00 +0.006 A ATOM 4 C LIG 1 -1.737 -3.349 1.159 0.00 0.00 +0.010 A ATOM 5 C LIG 1 -1.146 -4.458 0.559 0.00 0.00 +0.001 A ATOM 6 C LIG 1 0.136 -4.354 0.060 0.00 0.00 +0.001 A ATOM 7 C LIG 1 -1.707 -0.947 1.844 0.00 0.00 +0.074 A ATOM 8 C LIG 1 -0.998 0.257 2.018 0.00 0.00 -0.023 A ATOM 9 C LIG 1 0.828 -3.149 0.184 0.00 0.00 +0.009 A ATOM 10 C LIG 1 0.331 0.311 1.584 0.00 0.00 +0.012 A ENDROOT BRANCH 7 11 ATOM 11 N LIG 1 -3.093 -0.996 2.252 0.00 0.00 -0.104 N ATOM 12 C LIG 1 -3.341 -1.619 3.481 0.00 0.00 +0.425 C ATOM 13 O LIG 1 -2.493 -1.906 4.314 0.00 0.00 -0.224 OA BRANCH 11 14 ATOM 14 S LIG 1 -4.254 -0.425 1.178 0.00 0.00 +0.084 S ATOM 15 O LIG 1 -5.460 -0.066 1.898 0.00 0.00 -0.149 OA ATOM 16 O LIG 1 -3.656 0.548 0.283 0.00 0.00 -0.149 OA BRANCH 14 17 ATOM 17 C LIG 1 -4.647 -1.851 0.188 0.00 0.00 +0.109 A ATOM 18 C LIG 1 -5.652 -2.728 0.607 0.00 0.00 +0.032 A ATOM 19 C LIG 1 -5.975 -3.840 -0.176 0.00 0.00 +0.047 A ATOM 20 C LIG 1 -5.307 -4.068 -1.382 0.00 0.00 +0.120 A ATOM 21 C LIG 1 -4.320 -3.171 -1.802 0.00 0.00 +0.047 A ATOM 22 C LIG 1 -3.993 -2.055 -1.029 0.00 0.00 +0.032 A BRANCH 20 23 ATOM 23 O LIG 1 -5.522 -5.117 -2.233 0.00 0.00 -0.495 OA ATOM 24 C LIG 1 -6.563 -6.023 -1.890 0.00 0.00 +0.277 C ENDBRANCH 20 23 ENDBRANCH 14 17 ENDBRANCH 11 14 BRANCH 12 25 ATOM 25 O LIG 1 -4.616 -1.961 3.734 0.00 0.00 -0.465 OA ATOM 26 H LIG 1 -4.564 -2.332 4.638 0.00 0.00 +0.297 HD ENDBRANCH 12 25 ENDBRANCH 7 11 BRANCH 1 27 ATOM 27 C LIG 1 2.414 -0.587 0.478 0.00 0.00 +0.274 C BRANCH 27 28 ATOM 28 S LIG 1 2.359 0.063 -1.187 0.00 0.00 +0.014 S ATOM 29 O LIG 1 1.690 1.353 -1.211 0.00 0.00 -0.168 OA ATOM 30 O LIG 1 1.904 -0.992 -2.078 0.00 0.00 -0.168 OA BRANCH 28 34 ATOM 31 C LIG 1 6.726 0.742 -2.380 0.00 0.00 +0.120 A ATOM 32 C LIG 1 6.200 -0.553 -2.311 0.00 0.00 +0.047 A ATOM 33 C LIG 1 4.869 -0.765 -1.946 0.00 0.00 +0.030 A ATOM 34 C LIG 1 4.065 0.333 -1.636 0.00 0.00 +0.090 A ATOM 35 C LIG 1 4.570 1.632 -1.722 0.00 0.00 +0.030 A ATOM 36 C LIG 1 5.905 1.833 -2.087 0.00 0.00 +0.047 A BRANCH 31 38 ATOM 37 C LIG 1 8.618 2.096 -2.870 0.00 0.00 +0.277 C ATOM 38 O LIG 1 8.042 0.801 -2.745 0.00 0.00 -0.495 OA ENDBRANCH 31 38 ENDBRANCH 28 34 ENDBRANCH 27 28 BRANCH 27 39 ATOM 39 C LIG 1 3.256 0.287 1.363 0.00 0.00 +0.334 C ATOM 40 O LIG 1 3.575 1.452 1.206 0.00 0.00 -0.248 OA BRANCH 39 41 ATOM 41 O LIG 1 3.659 -0.362 2.482 0.00 0.00 -0.479 OA ATOM 42 H LIG 1 4.128 0.318 3.014 0.00 0.00 +0.295 HD ENDBRANCH 39 41 ENDBRANCH 27 39 ENDBRANCH 1 27 BRANCH 8 43 ATOM 43 C LIG 1 -1.590 1.487 2.692 0.00 0.00 +0.046 C BRANCH 43 44 ATOM 44 C LIG 1 -1.642 2.724 1.785 0.00 0.00 +0.100 C BRANCH 44 45 ATOM 45 C LIG 1 -0.355 3.535 1.832 0.00 0.00 +0.216 C ATOM 46 N LIG 1 0.070 4.154 0.673 0.00 0.00 -0.297 N ATOM 47 C LIG 1 -0.513 3.953 -0.659 0.00 0.00 +0.136 C ATOM 48 C LIG 1 0.390 4.500 -1.772 0.00 0.00 +0.179 C ATOM 49 O LIG 1 0.729 5.881 -1.589 0.00 0.00 -0.377 OA ATOM 50 C LIG 1 1.032 6.229 -0.230 0.00 0.00 +0.179 C ATOM 51 C LIG 1 1.235 5.036 0.710 0.00 0.00 +0.136 C ATOM 52 O LIG 1 0.258 3.665 2.895 0.00 0.00 -0.276 OA ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 8 43 TORSDOF 14