REMARK Name = BDB034035 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.866 -0.232 -1.045 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -1.392 -1.421 -0.564 0.00 0.00 -0.309 N ATOM 3 H LIG 1 -0.683 -2.153 -0.468 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -1.494 0.555 -1.753 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 0.612 -0.012 -0.681 0.00 0.00 +0.165 C BRANCH 5 7 ATOM 6 C LIG 1 1.624 -1.596 -2.289 0.00 0.00 +0.213 C ATOM 7 N LIG 1 1.384 -0.286 -1.898 0.00 0.00 -0.304 N ATOM 8 H LIG 1 1.420 0.446 -2.610 0.00 0.00 +0.149 HD ATOM 9 O LIG 1 1.273 -2.567 -1.612 0.00 0.00 -0.276 OA BRANCH 6 11 ATOM 10 C LIG 1 2.663 -3.134 -4.010 0.00 0.00 +0.013 C ATOM 11 C LIG 1 2.325 -1.694 -3.635 0.00 0.00 +0.092 C ENDBRANCH 6 11 ENDBRANCH 5 7 BRANCH 5 12 ATOM 12 C LIG 1 0.761 1.433 -0.175 0.00 0.00 +0.094 C BRANCH 12 13 ATOM 13 C LIG 1 2.150 1.749 0.283 0.00 0.00 +0.082 A ATOM 14 S LIG 1 2.721 1.160 1.799 0.00 0.00 -0.072 S ATOM 15 C LIG 1 4.211 1.984 1.552 0.00 0.00 +0.039 A ATOM 16 C LIG 1 4.166 2.654 0.324 0.00 0.00 +0.078 A ATOM 17 C LIG 1 5.286 3.411 -0.074 0.00 0.00 +0.029 A ATOM 18 C LIG 1 6.415 3.474 0.754 0.00 0.00 +0.006 A ATOM 19 C LIG 1 6.455 2.792 1.983 0.00 0.00 -0.044 A ATOM 20 C LIG 1 5.338 2.038 2.394 0.00 0.00 +0.021 A ATOM 21 N LIG 1 2.987 2.507 -0.393 0.00 0.00 -0.244 NA BRANCH 19 22 ATOM 22 C LIG 1 7.674 2.861 2.889 0.00 0.00 +0.013 C ATOM 23 C LIG 1 8.945 2.389 2.175 0.00 0.00 +0.012 C ATOM 24 C LIG 1 7.860 4.273 3.459 0.00 0.00 +0.012 C ENDBRANCH 19 22 ENDBRANCH 12 13 ENDBRANCH 5 12 ENDBRANCH 1 5 BRANCH 2 25 ATOM 25 C LIG 1 -2.745 -1.879 -0.956 0.00 0.00 +0.091 C BRANCH 25 26 ATOM 26 C LIG 1 -3.003 -3.332 -0.442 0.00 0.00 +0.011 C ATOM 27 C LIG 1 -4.463 -3.787 -0.685 0.00 0.00 +0.005 C ATOM 28 C LIG 1 -4.651 -5.307 -0.747 0.00 0.00 +0.000 C ATOM 29 C LIG 1 -3.608 -6.042 0.078 0.00 0.00 +0.000 C ATOM 30 C LIG 1 -2.193 -5.743 -0.419 0.00 0.00 +0.000 C ATOM 31 C LIG 1 -2.047 -4.363 -1.071 0.00 0.00 +0.005 C ENDBRANCH 25 26 BRANCH 25 32 ATOM 32 C LIG 1 -3.822 -0.870 -0.451 0.00 0.00 +0.128 C BRANCH 32 33 ATOM 33 N LIG 1 -3.685 -0.681 1.002 0.00 0.00 -0.192 NA ATOM 34 H LIG 1 -2.735 -0.615 1.362 0.00 0.00 +0.148 HD BRANCH 33 35 ATOM 35 S LIG 1 -4.831 0.161 1.869 0.00 0.00 +0.032 S ATOM 36 O LIG 1 -4.373 0.107 3.243 0.00 0.00 -0.158 OA ATOM 37 O LIG 1 -6.130 -0.356 1.497 0.00 0.00 -0.158 OA BRANCH 35 38 ATOM 38 C LIG 1 -4.689 1.872 1.326 0.00 0.00 +0.150 C ATOM 39 C LIG 1 -5.442 2.155 0.017 0.00 0.00 +0.043 C ATOM 40 C LIG 1 -4.708 3.158 -0.872 0.00 0.00 +0.083 C ATOM 41 N LIG 1 -4.189 4.253 -0.065 0.00 0.00 -0.316 NA ATOM 42 H LIG 1 -3.818 4.990 -0.665 0.00 0.00 +0.122 HD ATOM 43 C LIG 1 -3.167 3.832 0.891 0.00 0.00 +0.083 C ATOM 44 C LIG 1 -3.239 2.348 1.272 0.00 0.00 +0.043 C ENDBRANCH 35 38 ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 25 32 ENDBRANCH 2 25 TORSDOF 12