REMARK Name = BDB052653 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -0.325 -5.361 -0.223 0.00 0.00 -0.270 OA ATOM 2 C LIG 1 0.603 -4.630 0.068 0.00 0.00 +0.249 C ATOM 3 C LIG 1 0.795 -3.173 -0.283 0.00 0.00 +0.048 C ATOM 4 C LIG 1 0.021 -2.318 -0.972 0.00 0.00 +0.039 C ATOM 5 C LIG 1 2.087 -2.777 0.314 0.00 0.00 +0.010 A ATOM 6 C LIG 1 2.591 -3.912 0.960 0.00 0.00 +0.042 A ATOM 7 C LIG 1 3.792 -3.917 1.643 0.00 0.00 +0.026 A ATOM 8 C LIG 1 4.516 -2.723 1.681 0.00 0.00 +0.030 A ATOM 9 C LIG 1 4.014 -1.574 1.037 0.00 0.00 +0.109 A ATOM 10 C LIG 1 2.797 -1.590 0.339 0.00 0.00 +0.039 A ATOM 11 N LIG 1 1.719 -4.983 0.809 0.00 0.00 -0.281 N ATOM 12 H LIG 1 1.857 -5.913 1.175 0.00 0.00 +0.155 HD ENDROOT BRANCH 4 13 ATOM 13 C LIG 1 -1.249 -2.526 -1.583 0.00 0.00 +0.044 A ATOM 14 C LIG 1 -2.088 -1.634 -2.256 0.00 0.00 -0.011 A ATOM 15 C LIG 1 -3.257 -2.358 -2.638 0.00 0.00 +0.042 A ATOM 16 C LIG 1 -4.481 -1.956 -3.325 0.00 0.00 +0.165 C ATOM 17 C LIG 1 -5.447 -3.087 -3.679 0.00 0.00 +0.080 C ATOM 18 C LIG 1 -5.439 -4.214 -2.635 0.00 0.00 +0.014 C ATOM 19 C LIG 1 -4.031 -4.786 -2.403 0.00 0.00 +0.054 C ATOM 20 O LIG 1 -4.713 -0.792 -3.640 0.00 0.00 -0.292 OA ATOM 21 C LIG 1 -3.081 -3.659 -2.218 0.00 0.00 +0.027 A ATOM 22 N LIG 1 -1.871 -3.754 -1.591 0.00 0.00 -0.358 N ATOM 23 H LIG 1 -1.499 -4.606 -1.181 0.00 0.00 +0.166 HD BRANCH 14 24 ATOM 24 C LIG 1 -1.827 -0.178 -2.527 0.00 0.00 +0.047 C BRANCH 24 25 ATOM 25 C LIG 1 -2.439 0.721 -1.456 0.00 0.00 +0.101 C BRANCH 25 26 ATOM 26 C LIG 1 -1.998 2.165 -1.612 0.00 0.00 +0.216 C ATOM 27 N LIG 1 -2.450 3.055 -0.649 0.00 0.00 -0.297 N ATOM 28 C LIG 1 -3.336 2.710 0.467 0.00 0.00 +0.136 C ATOM 29 C LIG 1 -4.001 3.958 1.056 0.00 0.00 +0.179 C ATOM 30 O LIG 1 -3.060 4.935 1.518 0.00 0.00 -0.377 OA ATOM 31 C LIG 1 -1.856 5.005 0.737 0.00 0.00 +0.179 C ATOM 32 C LIG 1 -1.996 4.446 -0.682 0.00 0.00 +0.136 C ATOM 33 O LIG 1 -1.260 2.523 -2.530 0.00 0.00 -0.276 OA ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 14 24 ENDBRANCH 4 13 BRANCH 9 34 ATOM 34 S LIG 1 4.932 -0.045 1.097 0.00 0.00 +0.075 S ATOM 35 O LIG 1 5.145 0.343 -0.280 0.00 0.00 -0.150 OA ATOM 36 O LIG 1 6.039 -0.233 2.014 0.00 0.00 -0.150 OA BRANCH 34 37 ATOM 37 N LIG 1 3.799 0.998 1.838 0.00 0.00 -0.202 N ATOM 38 C LIG 1 4.153 2.387 1.825 0.00 0.00 +0.054 A ATOM 39 C LIG 1 4.192 2.909 3.115 0.00 0.00 -0.023 A ATOM 40 C LIG 1 4.486 4.246 3.334 0.00 0.00 +0.005 A ATOM 41 C LIG 1 4.721 5.063 2.226 0.00 0.00 +0.000 A ATOM 42 C LIG 1 4.663 4.537 0.926 0.00 0.00 +0.002 A ATOM 43 C LIG 1 3.957 1.843 4.130 0.00 0.00 +0.058 C ATOM 44 C LIG 1 4.373 3.186 0.718 0.00 0.00 +0.025 A ATOM 45 C LIG 1 3.454 0.674 3.268 0.00 0.00 +0.136 C ENDBRANCH 34 37 ENDBRANCH 9 34 TORSDOF 6