REMARK Name = BDB048925 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.536 0.407 1.841 0.00 0.00 +0.124 A ATOM 2 C LIG 1 0.862 -0.842 2.403 0.00 0.00 -0.001 A ATOM 3 C LIG 1 2.077 -1.453 2.040 0.00 0.00 +0.008 A ATOM 4 C LIG 1 2.936 -0.860 1.113 0.00 0.00 +0.013 A ATOM 5 C LIG 1 2.596 0.366 0.535 0.00 0.00 +0.042 A ATOM 6 C LIG 1 1.401 1.000 0.914 0.00 0.00 +0.059 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 3.450 1.051 -0.477 0.00 0.00 +0.263 C ATOM 8 N LIG 1 4.374 0.241 -1.146 0.00 0.00 -0.181 N ATOM 9 H LIG 1 4.405 -0.765 -1.035 0.00 0.00 +0.177 HD ATOM 10 O LIG 1 3.336 2.250 -0.679 0.00 0.00 -0.269 OA BRANCH 8 11 ATOM 11 S LIG 1 5.416 0.763 -2.332 0.00 0.00 +0.075 S ATOM 12 O LIG 1 6.183 -0.412 -2.698 0.00 0.00 -0.150 OA ATOM 13 O LIG 1 4.683 1.504 -3.334 0.00 0.00 -0.150 OA BRANCH 11 14 ATOM 14 C LIG 1 6.507 1.858 -1.462 0.00 0.00 +0.109 A ATOM 15 C LIG 1 7.641 1.344 -0.825 0.00 0.00 +0.029 A ATOM 16 C LIG 1 8.510 2.212 -0.165 0.00 0.00 +0.002 A ATOM 17 C LIG 1 8.251 3.584 -0.151 0.00 0.00 +0.000 A ATOM 18 C LIG 1 7.127 4.094 -0.803 0.00 0.00 +0.002 A ATOM 19 C LIG 1 6.254 3.233 -1.467 0.00 0.00 +0.029 A ENDBRANCH 11 14 ENDBRANCH 8 11 ENDBRANCH 5 7 BRANCH 1 21 ATOM 20 C LIG 1 -1.126 2.098 1.549 0.00 0.00 +0.277 C ATOM 21 O LIG 1 -0.628 0.982 2.278 0.00 0.00 -0.495 OA ENDBRANCH 1 21 BRANCH 2 22 ATOM 22 C LIG 1 -0.051 -1.522 3.405 0.00 0.00 +0.076 C BRANCH 22 23 ATOM 23 C LIG 1 -0.549 -2.783 2.764 0.00 0.00 -0.018 A ATOM 24 C LIG 1 -1.563 -2.909 1.755 0.00 0.00 +0.005 A ATOM 25 C LIG 1 -1.704 -4.268 1.464 0.00 0.00 +0.049 A ATOM 26 C LIG 1 -2.611 -4.733 0.501 0.00 0.00 +0.028 A ATOM 27 C LIG 1 -3.390 -3.789 -0.176 0.00 0.00 +0.025 A ATOM 28 C LIG 1 -3.284 -2.422 0.092 0.00 0.00 +0.037 A ATOM 29 N LIG 1 -0.826 -4.946 2.280 0.00 0.00 -0.349 N ATOM 30 C LIG 1 -0.664 -6.383 2.310 0.00 0.00 +0.149 C ATOM 31 C LIG 1 -2.374 -1.980 1.060 0.00 0.00 +0.033 A ATOM 32 C LIG 1 -0.134 -4.069 3.068 0.00 0.00 +0.090 A BRANCH 28 33 ATOM 33 N LIG 1 -4.112 -1.562 -0.651 0.00 0.00 -0.251 N ATOM 34 H LIG 1 -4.723 -1.972 -1.341 0.00 0.00 +0.158 HD ATOM 35 C LIG 1 -4.213 -0.202 -0.584 0.00 0.00 +0.405 C ATOM 36 O LIG 1 -3.620 0.568 0.155 0.00 0.00 -0.226 OA BRANCH 35 37 ATOM 37 O LIG 1 -5.123 0.192 -1.516 0.00 0.00 -0.447 OA BRANCH 37 38 ATOM 38 C LIG 1 -5.346 1.600 -1.599 0.00 0.00 +0.178 C ATOM 39 C LIG 1 -4.237 2.321 -2.359 0.00 0.00 +0.045 C ATOM 40 C LIG 1 -4.890 3.615 -2.826 0.00 0.00 +0.004 C ATOM 41 C LIG 1 -6.386 3.317 -2.934 0.00 0.00 +0.004 C ATOM 42 C LIG 1 -6.561 1.873 -2.478 0.00 0.00 +0.045 C ENDBRANCH 37 38 ENDBRANCH 35 37 ENDBRANCH 28 33 ENDBRANCH 22 23 ENDBRANCH 2 22 TORSDOF 9