REMARK Name = BDB041472 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.751 0.476 1.078 0.00 0.00 -0.180 N ATOM 2 H LIG 1 0.681 0.041 0.163 0.00 0.00 +0.177 HD ATOM 3 C LIG 1 -0.418 0.731 1.809 0.00 0.00 +0.263 C ATOM 4 O LIG 1 -0.457 0.877 3.019 0.00 0.00 -0.269 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -1.661 0.804 0.993 0.00 0.00 +0.040 A ATOM 6 C LIG 1 -2.880 0.515 1.623 0.00 0.00 +0.036 A ATOM 7 C LIG 1 -4.090 0.530 0.913 0.00 0.00 +0.035 A ATOM 8 C LIG 1 -4.064 0.842 -0.463 0.00 0.00 -0.005 A ATOM 9 C LIG 1 -2.837 1.140 -1.087 0.00 0.00 +0.008 A ATOM 10 C LIG 1 -1.644 1.126 -0.367 0.00 0.00 +0.013 A BRANCH 7 11 ATOM 11 N LIG 1 -5.327 0.232 1.542 0.00 0.00 -0.330 N ATOM 12 C LIG 1 -5.493 -0.579 2.731 0.00 0.00 +0.106 C ATOM 13 C LIG 1 -6.805 0.176 2.955 0.00 0.00 +0.038 C ATOM 14 C LIG 1 -6.131 1.283 2.141 0.00 0.00 +0.106 C ENDBRANCH 7 11 BRANCH 8 15 ATOM 15 C LIG 1 -5.312 0.803 -1.316 0.00 0.00 +0.180 C BRANCH 15 16 ATOM 16 N LIG 1 -5.413 -0.458 -2.040 0.00 0.00 -0.267 N ATOM 17 N LIG 1 -4.978 -0.544 -3.318 0.00 0.00 -0.179 NA ATOM 18 C LIG 1 -5.256 -1.805 -3.659 0.00 0.00 +0.134 A ATOM 19 C LIG 1 -5.867 -2.524 -2.616 0.00 0.00 +0.041 A ATOM 20 C LIG 1 -5.961 -1.624 -1.581 0.00 0.00 +0.108 A ENDBRANCH 15 16 ENDBRANCH 8 15 ENDBRANCH 3 5 BRANCH 1 21 ATOM 21 S LIG 1 2.235 0.214 1.819 0.00 0.00 +0.096 S ATOM 22 O LIG 1 2.139 -1.008 2.593 0.00 0.00 -0.148 OA ATOM 23 O LIG 1 2.640 1.477 2.402 0.00 0.00 -0.148 OA BRANCH 21 25 ATOM 24 C LIG 1 2.931 -0.862 -0.670 0.00 0.00 +0.165 A ATOM 25 C LIG 1 3.345 -0.144 0.446 0.00 0.00 +0.239 A ATOM 26 N LIG 1 4.607 0.338 0.638 0.00 0.00 -0.228 NA ATOM 27 C LIG 1 5.535 0.113 -0.320 0.00 0.00 +0.049 A ATOM 28 C LIG 1 5.201 -0.592 -1.475 0.00 0.00 +0.027 A ATOM 29 C LIG 1 3.897 -1.075 -1.649 0.00 0.00 +0.051 A BRANCH 27 30 ATOM 30 C LIG 1 6.933 0.677 -0.049 0.00 0.00 +0.005 C ATOM 31 C LIG 1 7.469 0.072 1.265 0.00 0.00 +0.017 C ATOM 32 C LIG 1 6.829 2.208 0.106 0.00 0.00 +0.017 C ATOM 33 C LIG 1 7.963 0.383 -1.159 0.00 0.00 +0.017 C ENDBRANCH 27 30 BRANCH 24 35 ATOM 34 C LIG 1 1.357 -2.325 -1.685 0.00 0.00 +0.277 C ATOM 35 O LIG 1 1.631 -1.268 -0.766 0.00 0.00 -0.492 OA ENDBRANCH 24 35 ENDBRANCH 21 25 ENDBRANCH 1 21 TORSDOF 8