REMARK Name = BDB002903 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.088 -0.445 -0.697 0.00 0.00 -0.128 NA ATOM 2 C LIG 1 -0.003 -0.578 -1.389 0.00 0.00 +0.095 C ATOM 3 C LIG 1 -0.143 -0.722 -2.866 0.00 0.00 +0.013 A ATOM 4 C LIG 1 0.978 -0.831 -3.685 0.00 0.00 +0.033 A ATOM 5 C LIG 1 0.829 -0.965 -5.074 0.00 0.00 +0.012 A ATOM 6 C LIG 1 -0.444 -0.989 -5.644 0.00 0.00 +0.001 A ATOM 7 C LIG 1 -1.569 -0.879 -4.831 0.00 0.00 +0.001 A ATOM 8 C LIG 1 2.334 -0.809 -3.115 0.00 0.00 +0.208 C ATOM 9 O LIG 1 3.329 -0.923 -3.828 0.00 0.00 -0.285 OA ATOM 10 C LIG 1 2.490 -0.655 -1.633 0.00 0.00 +0.081 C ATOM 11 C LIG 1 -1.421 -0.746 -3.448 0.00 0.00 +0.011 A ATOM 12 C LIG 1 1.392 -0.596 -0.868 0.00 0.00 +0.057 C ENDROOT BRANCH 1 13 ATOM 13 S LIG 1 -1.085 -0.256 0.912 0.00 0.00 +0.100 S ATOM 14 O LIG 1 -0.394 0.982 1.217 0.00 0.00 -0.146 OA ATOM 15 O LIG 1 -0.618 -1.481 1.535 0.00 0.00 -0.146 OA BRANCH 13 21 ATOM 16 C LIG 1 -7.041 0.192 2.313 0.00 0.00 +0.044 C ATOM 17 C LIG 1 -5.582 0.090 1.976 0.00 0.00 -0.050 A ATOM 18 C LIG 1 -4.772 1.227 1.983 0.00 0.00 +0.008 A ATOM 19 C LIG 1 -3.405 1.165 1.648 0.00 0.00 -0.023 A ATOM 20 C LIG 1 -2.641 2.461 1.689 0.00 0.00 +0.046 C ATOM 21 C LIG 1 -2.844 -0.087 1.298 0.00 0.00 +0.118 A ATOM 22 C LIG 1 -3.668 -1.243 1.246 0.00 0.00 -0.023 A ATOM 23 C LIG 1 -3.172 -2.614 0.866 0.00 0.00 +0.046 C ATOM 24 C LIG 1 -5.026 -1.131 1.595 0.00 0.00 +0.008 A ENDBRANCH 13 21 ENDBRANCH 1 13 BRANCH 10 25 ATOM 25 N LIG 1 3.807 -0.672 -1.198 0.00 0.00 -0.311 N ATOM 26 H LIG 1 4.452 -0.842 -1.977 0.00 0.00 +0.152 HD BRANCH 25 27 ATOM 27 C LIG 1 4.412 0.031 -0.138 0.00 0.00 +0.031 A ATOM 28 C LIG 1 3.787 1.055 0.585 0.00 0.00 +0.024 A ATOM 29 C LIG 1 4.434 1.680 1.657 0.00 0.00 +0.017 A ATOM 30 C LIG 1 5.713 1.270 2.034 0.00 0.00 +0.059 A ATOM 31 C LIG 1 6.361 0.259 1.321 0.00 0.00 +0.017 A ATOM 32 C LIG 1 5.707 -0.356 0.249 0.00 0.00 +0.024 A BRANCH 30 33 ATOM 33 C LIG 1 6.370 1.947 3.174 0.00 0.00 +0.337 C ATOM 34 O LIG 1 6.333 3.151 3.349 0.00 0.00 -0.245 OA BRANCH 33 35 ATOM 35 O LIG 1 6.976 1.081 4.014 0.00 0.00 -0.477 OA ATOM 36 H LIG 1 6.770 0.143 3.841 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 30 33 ENDBRANCH 25 27 ENDBRANCH 10 25 TORSDOF 6