REMARK Name = BDB043299 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.030 -0.693 -2.478 0.00 0.00 +0.218 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.072 -0.539 -1.270 0.00 0.00 +0.244 C ATOM 3 N LIG 1 -1.062 0.202 -1.579 0.00 0.00 -0.308 N ATOM 4 H LIG 1 -1.065 0.754 -2.432 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 0.215 -1.084 -0.180 0.00 0.00 -0.273 OA BRANCH 3 6 ATOM 6 C LIG 1 -2.143 0.474 -0.615 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 -1.985 1.921 -0.104 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -2.854 2.424 1.069 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -2.824 1.516 2.311 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -3.963 1.797 3.297 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -4.457 3.234 3.213 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -4.980 3.579 1.817 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -4.292 2.796 0.692 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -3.516 0.183 -1.281 0.00 0.00 +0.163 C BRANCH 14 15 ATOM 15 O LIG 1 -3.345 -0.413 -2.590 0.00 0.00 -0.387 OA ATOM 16 H LIG 1 -2.655 -1.093 -2.481 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -4.419 -0.757 -0.446 0.00 0.00 +0.145 C BRANCH 17 18 ATOM 18 O LIG 1 -5.707 -0.780 -1.079 0.00 0.00 -0.389 OA ATOM 19 H LIG 1 -5.537 -0.894 -2.034 0.00 0.00 +0.210 HD ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 C LIG 1 -3.904 -2.208 -0.362 0.00 0.00 +0.037 C BRANCH 20 21 ATOM 21 C LIG 1 -4.466 -2.998 0.841 0.00 0.00 -0.015 C ATOM 22 C LIG 1 -3.828 -4.390 0.887 0.00 0.00 +0.007 C ATOM 23 C LIG 1 -5.989 -3.133 0.822 0.00 0.00 +0.007 C ENDBRANCH 20 21 ENDBRANCH 17 20 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 24 ATOM 24 N LIG 1 1.510 0.601 -2.946 0.00 0.00 -0.294 N ATOM 25 H LIG 1 1.201 0.901 -3.861 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 2.362 1.502 -2.376 0.00 0.00 +0.235 C ATOM 27 O LIG 1 2.583 2.533 -3.022 0.00 0.00 -0.274 OA BRANCH 26 28 ATOM 28 C LIG 1 3.118 1.182 -1.071 0.00 0.00 +0.166 C BRANCH 28 29 ATOM 29 N LIG 1 4.343 0.494 -1.470 0.00 0.00 -0.269 N ATOM 30 H LIG 1 4.734 0.632 -2.393 0.00 0.00 +0.153 HD ATOM 31 C LIG 1 5.007 -0.356 -0.644 0.00 0.00 +0.401 C ATOM 32 O LIG 1 4.682 -0.606 0.506 0.00 0.00 -0.226 OA BRANCH 31 33 ATOM 33 O LIG 1 6.070 -0.864 -1.308 0.00 0.00 -0.445 OA BRANCH 33 34 ATOM 34 C LIG 1 6.918 -1.861 -0.683 0.00 0.00 +0.107 C ATOM 35 C LIG 1 7.986 -2.183 -1.738 0.00 0.00 +0.055 C ATOM 36 C LIG 1 6.133 -3.141 -0.377 0.00 0.00 +0.055 C ATOM 37 C LIG 1 7.614 -1.303 0.563 0.00 0.00 +0.055 C ENDBRANCH 33 34 ENDBRANCH 31 33 ENDBRANCH 28 29 BRANCH 28 38 ATOM 38 C LIG 1 3.494 2.461 -0.302 0.00 0.00 +0.067 C BRANCH 38 39 ATOM 39 C LIG 1 2.348 3.082 0.459 0.00 0.00 -0.045 A ATOM 40 C LIG 1 1.952 2.546 1.692 0.00 0.00 +0.004 A ATOM 41 C LIG 1 0.942 3.160 2.434 0.00 0.00 +0.000 A ATOM 42 C LIG 1 0.317 4.308 1.949 0.00 0.00 +0.000 A ATOM 43 C LIG 1 0.687 4.832 0.711 0.00 0.00 +0.000 A ATOM 44 C LIG 1 1.698 4.221 -0.033 0.00 0.00 +0.004 A ENDBRANCH 38 39 ENDBRANCH 28 38 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 45 ATOM 45 S LIG 1 2.334 -1.928 -2.357 0.00 0.00 -0.130 S BRANCH 45 47 ATOM 46 C LIG 1 1.905 -3.905 -0.509 0.00 0.00 +0.015 C ATOM 47 C LIG 1 1.387 -3.396 -1.843 0.00 0.00 +0.068 C ENDBRANCH 45 47 ENDBRANCH 1 45 TORSDOF 19