REMARK Name = BDB055426 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 -0.661 1.485 -2.302 0.00 0.00 +0.075 S ATOM 2 O LIG 1 -1.529 2.514 -1.771 0.00 0.00 -0.150 OA ATOM 3 O LIG 1 -0.353 1.484 -3.720 0.00 0.00 -0.150 OA ENDROOT BRANCH 1 4 ATOM 4 C LIG 1 0.919 1.538 -1.434 0.00 0.00 +0.112 A ATOM 5 C LIG 1 1.121 2.191 -0.192 0.00 0.00 -0.017 A ATOM 6 C LIG 1 0.001 2.891 0.539 0.00 0.00 +0.046 C ATOM 7 C LIG 1 2.440 2.224 0.350 0.00 0.00 -0.004 A ATOM 8 C LIG 1 2.749 3.033 1.585 0.00 0.00 +0.048 C ATOM 9 C LIG 1 3.468 1.499 -0.285 0.00 0.00 +0.125 A ATOM 10 C LIG 1 3.259 0.913 -1.529 0.00 0.00 +0.048 A ATOM 11 C LIG 1 1.997 0.940 -2.107 0.00 0.00 +0.032 A BRANCH 9 12 ATOM 12 O LIG 1 4.738 1.390 0.223 0.00 0.00 -0.477 OA BRANCH 12 13 ATOM 13 C LIG 1 4.807 0.537 1.377 0.00 0.00 +0.281 C BRANCH 13 14 ATOM 14 C LIG 1 5.389 1.309 2.558 0.00 0.00 +0.346 C ATOM 15 O LIG 1 4.942 1.308 3.696 0.00 0.00 -0.247 OA BRANCH 14 16 ATOM 16 O LIG 1 6.502 2.014 2.268 0.00 0.00 -0.478 OA ATOM 17 H LIG 1 6.741 2.458 3.108 0.00 0.00 +0.295 HD ENDBRANCH 14 16 ENDBRANCH 13 14 BRANCH 13 18 ATOM 18 C LIG 1 5.729 -0.663 1.109 0.00 0.00 +0.056 C BRANCH 18 19 ATOM 19 C LIG 1 5.197 -1.698 0.114 0.00 0.00 +0.001 C ATOM 20 C LIG 1 3.882 -2.336 0.533 0.00 0.00 +0.004 C ENDBRANCH 18 19 ENDBRANCH 13 18 ENDBRANCH 12 13 ENDBRANCH 9 12 ENDBRANCH 1 4 BRANCH 1 21 ATOM 21 N LIG 1 -1.287 -0.069 -1.901 0.00 0.00 -0.203 N BRANCH 21 22 ATOM 22 C LIG 1 -1.724 -0.241 -0.534 0.00 0.00 +0.055 A ATOM 23 C LIG 1 -3.045 0.096 -0.171 0.00 0.00 -0.020 A ATOM 24 C LIG 1 -4.036 0.563 -1.212 0.00 0.00 +0.046 C ATOM 25 C LIG 1 -3.430 0.013 1.191 0.00 0.00 -0.013 A ATOM 26 C LIG 1 -2.496 -0.443 2.141 0.00 0.00 +0.009 A ATOM 27 C LIG 1 -1.203 -0.796 1.768 0.00 0.00 +0.002 A ATOM 28 C LIG 1 -0.816 -0.688 0.437 0.00 0.00 +0.025 A BRANCH 25 29 ATOM 29 C LIG 1 -4.769 0.402 1.660 0.00 0.00 -0.017 A ATOM 30 C LIG 1 -5.128 1.756 1.762 0.00 0.00 +0.010 A ATOM 31 C LIG 1 -6.396 2.127 2.218 0.00 0.00 +0.020 A ATOM 32 C LIG 1 -7.315 1.146 2.578 0.00 0.00 +0.041 A ATOM 33 CL LIG 1 -8.875 1.601 3.143 0.00 0.00 -0.084 Cl ATOM 34 C LIG 1 -6.979 -0.203 2.485 0.00 0.00 +0.020 A ATOM 35 C LIG 1 -5.711 -0.572 2.030 0.00 0.00 +0.010 A ENDBRANCH 25 29 ENDBRANCH 21 22 BRANCH 21 36 ATOM 36 C LIG 1 -0.648 -1.236 -2.571 0.00 0.00 +0.131 C BRANCH 36 37 ATOM 37 C LIG 1 -1.651 -2.386 -2.718 0.00 0.00 +0.020 C BRANCH 37 39 ATOM 38 C LIG 1 0.046 -4.283 -2.860 0.00 0.00 +0.004 C ATOM 39 C LIG 1 -1.104 -3.555 -3.540 0.00 0.00 -0.002 C ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 21 36 ENDBRANCH 1 21 TORSDOF 13