REMARK Name = BDB050917 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.936 1.056 -1.448 0.00 0.00 +0.049 A ATOM 2 C LIG 1 1.771 1.454 -0.123 0.00 0.00 +0.032 A ATOM 3 C LIG 1 1.406 0.521 0.860 0.00 0.00 +0.001 A ATOM 4 C LIG 1 1.179 0.995 2.284 0.00 0.00 +0.077 C ATOM 5 C LIG 1 -0.166 1.672 2.466 0.00 0.00 +0.001 A ATOM 6 C LIG 1 -1.381 0.964 2.483 0.00 0.00 +0.124 A ATOM 7 C LIG 1 -2.621 1.627 2.559 0.00 0.00 +0.001 A ATOM 8 C LIG 1 -3.937 0.873 2.435 0.00 0.00 +0.077 C ATOM 9 C LIG 1 -4.209 0.429 1.006 0.00 0.00 +0.001 A ATOM 10 C LIG 1 -4.146 -0.926 0.631 0.00 0.00 +0.124 A ATOM 11 C LIG 1 -4.215 -1.317 -0.719 0.00 0.00 +0.001 A ATOM 12 C LIG 1 -4.023 -2.746 -1.188 0.00 0.00 +0.077 C ATOM 13 C LIG 1 -2.666 -3.357 -0.880 0.00 0.00 +0.001 A ATOM 14 C LIG 1 -1.452 -2.738 -1.232 0.00 0.00 +0.124 A ATOM 15 C LIG 1 -0.202 -3.317 -0.950 0.00 0.00 +0.001 A ATOM 16 C LIG 1 1.109 -2.658 -1.336 0.00 0.00 +0.077 C ATOM 17 C LIG 1 1.332 -1.235 -0.852 0.00 0.00 +0.001 A ATOM 18 C LIG 1 -0.180 -4.577 -0.334 0.00 0.00 +0.037 A ATOM 19 C LIG 1 -1.377 -5.210 0.010 0.00 0.00 +0.118 A ATOM 20 C LIG 1 -2.612 -4.616 -0.259 0.00 0.00 +0.037 A ATOM 21 C LIG 1 -4.441 -0.325 -1.690 0.00 0.00 +0.037 A ATOM 22 C LIG 1 -4.565 1.014 -1.318 0.00 0.00 +0.118 A ATOM 23 C LIG 1 -4.439 1.398 0.016 0.00 0.00 +0.037 A ATOM 24 C LIG 1 -2.636 3.025 2.673 0.00 0.00 +0.037 A ATOM 25 C LIG 1 -1.435 3.733 2.684 0.00 0.00 +0.118 A ATOM 26 C LIG 1 -0.209 3.072 2.571 0.00 0.00 +0.037 A ATOM 27 C LIG 1 1.212 -0.821 0.484 0.00 0.00 +0.124 A ATOM 28 C LIG 1 1.704 -0.271 -1.808 0.00 0.00 +0.032 A ENDROOT BRANCH 19 29 ATOM 29 S LIG 1 -1.301 -6.800 0.795 0.00 0.00 +0.110 S ATOM 30 O LIG 1 -2.609 -7.413 0.711 0.00 0.00 -0.142 OA ATOM 31 O LIG 1 -0.614 -6.618 2.053 0.00 0.00 -0.142 OA BRANCH 29 32 ATOM 32 O LIG 1 -0.357 -7.676 -0.175 0.00 0.00 -0.250 OA ATOM 33 H LIG 1 -0.864 -8.475 -0.438 0.00 0.00 +0.245 HD ENDBRANCH 29 32 ENDBRANCH 19 29 BRANCH 22 34 ATOM 34 S LIG 1 -4.791 2.242 -2.575 0.00 0.00 +0.110 S ATOM 35 O LIG 1 -4.241 3.492 -2.095 0.00 0.00 -0.142 OA ATOM 36 O LIG 1 -6.149 2.129 -3.055 0.00 0.00 -0.142 OA BRANCH 34 37 ATOM 37 O LIG 1 -3.801 1.781 -3.763 0.00 0.00 -0.250 OA ATOM 38 H LIG 1 -3.169 2.513 -3.926 0.00 0.00 +0.245 HD ENDBRANCH 34 37 ENDBRANCH 22 34 BRANCH 25 39 ATOM 39 S LIG 1 -1.466 5.503 2.745 0.00 0.00 +0.110 S ATOM 40 O LIG 1 -0.379 5.995 1.925 0.00 0.00 -0.142 OA ATOM 41 O LIG 1 -1.621 5.893 4.127 0.00 0.00 -0.142 OA BRANCH 39 42 ATOM 42 O LIG 1 -2.810 5.920 1.955 0.00 0.00 -0.250 OA ATOM 43 H LIG 1 -2.574 6.620 1.309 0.00 0.00 +0.245 HD ENDBRANCH 39 42 ENDBRANCH 25 39 BRANCH 1 44 ATOM 44 N LIG 1 2.329 2.029 -2.408 0.00 0.00 -0.216 N ATOM 45 H LIG 1 2.159 3.011 -2.199 0.00 0.00 +0.174 HD BRANCH 44 46 ATOM 46 S LIG 1 3.744 1.811 -3.303 0.00 0.00 +0.072 S ATOM 47 O LIG 1 4.039 3.093 -3.907 0.00 0.00 -0.150 OA ATOM 48 O LIG 1 3.628 0.612 -4.105 0.00 0.00 -0.150 OA BRANCH 46 52 ATOM 49 C LIG 1 6.920 1.078 -0.098 0.00 0.00 +0.059 A ATOM 50 C LIG 1 6.370 -0.003 -0.803 0.00 0.00 +0.017 A ATOM 51 C LIG 1 5.399 0.215 -1.782 0.00 0.00 +0.029 A ATOM 52 C LIG 1 4.971 1.521 -2.047 0.00 0.00 +0.109 A ATOM 53 C LIG 1 5.525 2.609 -1.364 0.00 0.00 +0.029 A ATOM 54 C LIG 1 6.496 2.385 -0.384 0.00 0.00 +0.017 A BRANCH 49 56 ATOM 55 O LIG 1 8.399 -0.308 1.196 0.00 0.00 -0.245 OA ATOM 56 C LIG 1 7.952 0.793 0.927 0.00 0.00 +0.337 C BRANCH 56 57 ATOM 57 O LIG 1 8.373 1.899 1.566 0.00 0.00 -0.477 OA ATOM 58 H LIG 1 9.066 1.569 2.178 0.00 0.00 +0.295 HD ENDBRANCH 56 57 ENDBRANCH 49 56 ENDBRANCH 46 52 ENDBRANCH 44 46 ENDBRANCH 1 44 BRANCH 6 59 ATOM 59 O LIG 1 -1.419 -0.402 2.419 0.00 0.00 -0.506 OA ATOM 60 H LIG 1 -0.529 -0.774 2.281 0.00 0.00 +0.292 HD ENDBRANCH 6 59 BRANCH 10 61 ATOM 61 O LIG 1 -4.016 -1.840 1.638 0.00 0.00 -0.506 OA ATOM 62 H LIG 1 -3.786 -2.709 1.283 0.00 0.00 +0.292 HD ENDBRANCH 10 61 BRANCH 14 63 ATOM 63 O LIG 1 -1.479 -1.543 -1.891 0.00 0.00 -0.506 OA ATOM 64 H LIG 1 -1.570 -0.862 -1.196 0.00 0.00 +0.292 HD ENDBRANCH 14 63 BRANCH 27 65 ATOM 65 O LIG 1 0.862 -1.686 1.487 0.00 0.00 -0.506 OA ATOM 66 H LIG 1 0.975 -2.601 1.179 0.00 0.00 +0.292 HD ENDBRANCH 27 65 TORSDOF 15