REMARK Name = BDB053650 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.299 0.661 2.576 0.00 0.00 +0.016 A ATOM 2 C LIG 1 2.359 -0.046 3.327 0.00 0.00 +0.017 A ATOM 3 C LIG 1 1.089 -0.306 2.802 0.00 0.00 +0.024 A ATOM 4 C LIG 1 0.740 0.135 1.519 0.00 0.00 +0.033 A ATOM 5 C LIG 1 1.679 0.852 0.777 0.00 0.00 +0.024 A ATOM 6 C LIG 1 2.949 1.117 1.304 0.00 0.00 +0.017 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 -0.560 -0.172 1.065 0.00 0.00 -0.284 N ATOM 8 H LIG 1 -1.146 -0.670 1.724 0.00 0.00 +0.155 HD ATOM 9 C LIG 1 -1.105 0.102 -0.183 0.00 0.00 +0.231 C ATOM 10 O LIG 1 -0.516 0.616 -1.131 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 -2.575 -0.342 -0.285 0.00 0.00 +0.181 C BRANCH 11 12 ATOM 12 N LIG 1 -3.343 0.496 -1.234 0.00 0.00 -0.286 NA ATOM 13 C LIG 1 -3.597 1.869 -0.705 0.00 0.00 +0.085 C ATOM 14 C LIG 1 -5.119 2.019 -0.609 0.00 0.00 +0.054 C ATOM 15 C LIG 1 -5.635 0.595 -0.536 0.00 0.00 +0.134 C ATOM 16 C LIG 1 -4.669 -0.099 -1.491 0.00 0.00 +0.117 C BRANCH 13 17 ATOM 17 C LIG 1 -3.008 2.954 -1.625 0.00 0.00 +0.174 C BRANCH 17 18 ATOM 18 O LIG 1 -1.598 3.060 -1.476 0.00 0.00 -0.393 OA ATOM 19 H LIG 1 -1.228 2.163 -1.637 0.00 0.00 +0.209 HD ENDBRANCH 17 18 ENDBRANCH 13 17 BRANCH 15 20 ATOM 20 O LIG 1 -6.976 0.559 -0.999 0.00 0.00 -0.370 OA BRANCH 20 21 ATOM 21 C LIG 1 -7.875 -0.374 -0.382 0.00 0.00 +0.062 C ATOM 22 C LIG 1 -9.165 -0.296 -1.212 0.00 0.00 +0.041 C ATOM 23 C LIG 1 -7.349 -1.812 -0.422 0.00 0.00 +0.041 C ATOM 24 C LIG 1 -8.191 0.058 1.055 0.00 0.00 +0.041 C ENDBRANCH 20 21 ENDBRANCH 15 20 ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 4 7 BRANCH 1 25 ATOM 25 S LIG 1 4.915 0.990 3.244 0.00 0.00 -0.048 S BRANCH 25 32 ATOM 26 C LIG 1 6.693 -1.366 0.703 0.00 0.00 +0.153 A ATOM 27 C LIG 1 7.029 -2.471 1.561 0.00 0.00 +0.105 A ATOM 28 N LIG 1 6.681 -2.393 2.875 0.00 0.00 -0.234 N ATOM 29 C LIG 1 7.085 -3.530 3.519 0.00 0.00 +0.113 A ATOM 30 C LIG 1 7.703 -4.350 2.600 0.00 0.00 +0.022 A ATOM 31 N LIG 1 6.041 -1.364 3.436 0.00 0.00 -0.139 NA ATOM 32 C LIG 1 5.771 -0.411 2.603 0.00 0.00 +0.214 A ATOM 33 C LIG 1 7.669 -3.678 1.353 0.00 0.00 +0.033 A ATOM 34 N LIG 1 6.081 -0.370 1.269 0.00 0.00 -0.203 NA BRANCH 26 35 ATOM 35 N LIG 1 7.021 -1.411 -0.634 0.00 0.00 -0.281 N ATOM 36 H LIG 1 7.406 -2.275 -0.987 0.00 0.00 +0.155 HD BRANCH 35 42 ATOM 37 C LIG 1 5.559 2.626 -3.168 0.00 0.00 +0.065 C ATOM 38 C LIG 1 6.053 1.323 -2.677 0.00 0.00 +0.035 A ATOM 39 N LIG 1 6.484 0.336 -3.514 0.00 0.00 -0.280 N ATOM 40 H LIG 1 6.524 0.348 -4.527 0.00 0.00 +0.189 HD ATOM 41 N LIG 1 6.904 -0.767 -2.874 0.00 0.00 -0.158 NA ATOM 42 C LIG 1 6.711 -0.500 -1.577 0.00 0.00 +0.146 A ATOM 43 C LIG 1 6.197 0.807 -1.408 0.00 0.00 +0.068 A ENDBRANCH 35 42 ENDBRANCH 26 35 ENDBRANCH 25 32 ENDBRANCH 1 25 TORSDOF 11