REMARK Name = BDB051545 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.777 1.514 -3.784 0.00 0.00 +0.164 A ATOM 2 C LIG 1 -2.473 0.457 -2.911 0.00 0.00 +0.163 A ATOM 3 C LIG 1 -1.227 0.438 -2.284 0.00 0.00 +0.062 A ATOM 4 C LIG 1 -0.275 1.466 -2.510 0.00 0.00 +0.044 A ATOM 5 C LIG 1 -0.582 2.504 -3.396 0.00 0.00 +0.080 A ATOM 6 N LIG 1 0.273 3.493 -3.673 0.00 0.00 -0.235 NA ATOM 7 C LIG 1 1.462 3.449 -3.064 0.00 0.00 +0.223 A ATOM 8 N LIG 1 1.868 2.522 -2.195 0.00 0.00 -0.220 NA ATOM 9 C LIG 1 1.000 1.535 -1.909 0.00 0.00 +0.134 A ATOM 10 C LIG 1 -1.825 2.514 -4.014 0.00 0.00 +0.078 A ENDROOT BRANCH 1 12 ATOM 11 C LIG 1 -4.345 2.499 -5.298 0.00 0.00 +0.277 C ATOM 12 O LIG 1 -4.023 1.481 -4.359 0.00 0.00 -0.491 OA ENDBRANCH 1 12 BRANCH 9 13 ATOM 13 N LIG 1 1.353 0.547 -0.947 0.00 0.00 -0.299 N ATOM 14 H LIG 1 0.648 0.558 -0.220 0.00 0.00 +0.154 HD BRANCH 13 15 ATOM 15 C LIG 1 2.633 0.239 -0.426 0.00 0.00 +0.035 A ATOM 16 C LIG 1 2.762 -0.407 0.824 0.00 0.00 -0.029 A ATOM 17 C LIG 1 1.565 -0.720 1.683 0.00 0.00 +0.045 C ATOM 18 C LIG 1 4.042 -0.764 1.304 0.00 0.00 +0.015 A ATOM 19 C LIG 1 5.207 -0.528 0.559 0.00 0.00 +0.008 A ATOM 20 C LIG 1 5.056 0.064 -0.701 0.00 0.00 +0.012 A ATOM 21 C LIG 1 3.794 0.428 -1.186 0.00 0.00 +0.024 A BRANCH 19 22 ATOM 22 C LIG 1 6.565 -0.887 1.021 0.00 0.00 +0.109 A ATOM 23 S LIG 1 6.887 -1.323 2.657 0.00 0.00 -0.067 S ATOM 24 C LIG 1 8.553 -1.533 2.293 0.00 0.00 +0.040 A ATOM 25 C LIG 1 8.759 -1.250 0.944 0.00 0.00 +0.079 A ATOM 26 C LIG 1 10.063 -1.357 0.419 0.00 0.00 +0.029 A ATOM 27 C LIG 1 11.119 -1.740 1.252 0.00 0.00 +0.002 A ATOM 28 C LIG 1 10.890 -2.017 2.596 0.00 0.00 +0.001 A ATOM 29 C LIG 1 9.606 -1.918 3.140 0.00 0.00 +0.017 A ATOM 30 N LIG 1 7.627 -0.883 0.238 0.00 0.00 -0.239 NA ENDBRANCH 19 22 ENDBRANCH 13 15 ENDBRANCH 9 13 BRANCH 2 31 ATOM 31 O LIG 1 -3.453 -0.484 -2.742 0.00 0.00 -0.488 OA BRANCH 31 32 ATOM 32 C LIG 1 -3.211 -1.632 -1.932 0.00 0.00 +0.230 C BRANCH 32 33 ATOM 33 C LIG 1 -3.491 -1.354 -0.455 0.00 0.00 +0.056 C BRANCH 33 34 ATOM 34 C LIG 1 -4.938 -0.894 -0.231 0.00 0.00 +0.088 C BRANCH 34 35 ATOM 35 N LIG 1 -5.250 -0.731 1.197 0.00 0.00 -0.300 NA ATOM 36 C LIG 1 -4.498 0.381 1.818 0.00 0.00 +0.100 C ATOM 37 C LIG 1 -5.178 1.013 3.064 0.00 0.00 +0.099 C ATOM 38 N LIG 1 -6.067 0.118 3.824 0.00 0.00 -0.303 NA ATOM 39 C LIG 1 -5.299 -0.932 4.495 0.00 0.00 +0.105 C ATOM 40 C LIG 1 -7.076 -0.467 2.913 0.00 0.00 +0.099 C ATOM 41 C LIG 1 -6.693 -0.537 1.409 0.00 0.00 +0.100 C ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 2 31 TORSDOF 9