REMARK Name = BDB044422 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.856 -0.955 1.369 0.00 0.00 +0.156 C ATOM 2 C LIG 1 -0.314 -2.371 1.515 0.00 0.00 +0.038 C ENDROOT BRANCH 1 3 ATOM 3 N LIG 1 -1.756 -0.866 0.228 0.00 0.00 -0.303 N ATOM 4 H LIG 1 -1.361 -0.485 -0.628 0.00 0.00 +0.149 HD ATOM 5 C LIG 1 -3.111 -1.061 0.352 0.00 0.00 +0.234 C ATOM 6 O LIG 1 -3.624 -1.425 1.411 0.00 0.00 -0.274 OA BRANCH 5 7 ATOM 7 C LIG 1 -3.933 -0.833 -0.932 0.00 0.00 +0.166 C BRANCH 7 8 ATOM 8 N LIG 1 -5.313 -1.203 -0.653 0.00 0.00 -0.269 N ATOM 9 H LIG 1 -5.609 -1.260 0.315 0.00 0.00 +0.153 HD ATOM 10 C LIG 1 -6.215 -1.514 -1.614 0.00 0.00 +0.401 C ATOM 11 O LIG 1 -5.978 -1.515 -2.811 0.00 0.00 -0.226 OA BRANCH 10 12 ATOM 12 O LIG 1 -7.397 -1.802 -1.029 0.00 0.00 -0.445 OA BRANCH 12 13 ATOM 13 C LIG 1 -8.553 -2.159 -1.829 0.00 0.00 +0.107 C ATOM 14 C LIG 1 -8.315 -3.466 -2.593 0.00 0.00 +0.055 C ATOM 15 C LIG 1 -8.963 -1.014 -2.762 0.00 0.00 +0.055 C ATOM 16 C LIG 1 -9.679 -2.386 -0.808 0.00 0.00 +0.055 C ENDBRANCH 12 13 ENDBRANCH 10 12 ENDBRANCH 7 8 BRANCH 7 17 ATOM 17 C LIG 1 -3.794 0.595 -1.495 0.00 0.00 +0.067 C BRANCH 17 18 ATOM 18 C LIG 1 -4.163 1.702 -0.533 0.00 0.00 -0.045 A ATOM 19 C LIG 1 -3.167 2.398 0.167 0.00 0.00 +0.004 A ATOM 20 C LIG 1 -3.509 3.412 1.063 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -4.847 3.743 1.267 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -5.844 3.062 0.572 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -5.505 2.048 -0.324 0.00 0.00 +0.004 A ENDBRANCH 17 18 ENDBRANCH 7 17 ENDBRANCH 5 7 ENDBRANCH 1 3 BRANCH 1 26 ATOM 24 N LIG 1 1.148 0.203 2.211 0.00 0.00 -0.308 N ATOM 25 H LIG 1 0.949 -0.281 3.079 0.00 0.00 +0.149 HD ATOM 26 C LIG 1 0.285 0.056 1.146 0.00 0.00 +0.233 C ATOM 27 O LIG 1 0.413 0.676 0.091 0.00 0.00 -0.274 OA BRANCH 24 28 ATOM 28 C LIG 1 2.297 1.120 2.175 0.00 0.00 +0.102 C BRANCH 28 29 ATOM 29 C LIG 1 3.592 0.376 1.744 0.00 0.00 +0.136 C BRANCH 29 30 ATOM 30 O LIG 1 3.879 -0.679 2.668 0.00 0.00 -0.390 OA ATOM 31 H LIG 1 3.122 -1.292 2.636 0.00 0.00 +0.210 HD ENDBRANCH 29 30 BRANCH 29 32 ATOM 32 C LIG 1 3.525 -0.214 0.331 0.00 0.00 +0.056 C BRANCH 32 33 ATOM 33 C LIG 1 4.864 -0.826 -0.080 0.00 0.00 +0.168 C BRANCH 33 34 ATOM 34 S LIG 1 4.765 -1.557 -1.708 0.00 0.00 -0.031 S ATOM 35 O LIG 1 4.668 -0.483 -2.677 0.00 0.00 -0.174 OA ATOM 36 O LIG 1 3.746 -2.590 -1.657 0.00 0.00 -0.174 OA BRANCH 34 37 ATOM 37 C LIG 1 6.328 -2.391 -1.934 0.00 0.00 +0.166 C BRANCH 37 38 ATOM 38 C LIG 1 7.581 -1.576 -1.626 0.00 0.00 +0.025 C BRANCH 38 40 ATOM 39 C LIG 1 9.140 0.340 -2.075 0.00 0.00 +0.007 C ATOM 40 C LIG 1 7.847 -0.350 -2.521 0.00 0.00 -0.016 C ATOM 41 C LIG 1 7.943 -0.715 -4.002 0.00 0.00 +0.007 C ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 34 37 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 29 32 ENDBRANCH 28 29 BRANCH 28 42 ATOM 42 C LIG 1 2.418 1.782 3.566 0.00 0.00 +0.028 C BRANCH 42 43 ATOM 43 C LIG 1 3.531 2.836 3.726 0.00 0.00 -0.015 C ATOM 44 C LIG 1 3.506 3.397 5.151 0.00 0.00 +0.007 C ATOM 45 C LIG 1 3.404 3.980 2.720 0.00 0.00 +0.007 C ENDBRANCH 42 43 ENDBRANCH 28 42 ENDBRANCH 24 28 ENDBRANCH 1 26 TORSDOF 19