REMARK Name = BDB059933 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.421 1.269 2.846 0.00 0.00 +0.122 A ATOM 2 C LIG 1 -1.722 0.359 2.057 0.00 0.00 +0.046 A ATOM 3 C LIG 1 -1.460 0.666 0.721 0.00 0.00 +0.007 A ATOM 4 C LIG 1 -1.868 1.893 0.175 0.00 0.00 -0.044 A ATOM 5 C LIG 1 -2.551 2.806 0.995 0.00 0.00 +0.007 A ATOM 6 C LIG 1 -2.815 2.500 2.331 0.00 0.00 +0.046 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 -2.659 1.002 4.160 0.00 0.00 -0.477 OA BRANCH 7 9 ATOM 8 C LIG 1 -4.933 1.044 4.920 0.00 0.00 +0.065 C ATOM 9 C LIG 1 -3.782 0.148 4.426 0.00 0.00 +0.181 C ATOM 10 C LIG 1 -3.338 -0.723 5.620 0.00 0.00 +0.065 C BRANCH 9 11 ATOM 11 C LIG 1 -4.317 -0.816 3.311 0.00 0.00 +0.275 C ATOM 12 N LIG 1 -5.064 -0.210 2.281 0.00 0.00 -0.182 N ATOM 13 H LIG 1 -5.182 0.796 2.238 0.00 0.00 +0.177 HD ATOM 14 O LIG 1 -4.076 -2.018 3.310 0.00 0.00 -0.270 OA BRANCH 12 15 ATOM 15 S LIG 1 -5.901 -1.014 1.098 0.00 0.00 +0.074 S ATOM 16 O LIG 1 -6.564 -2.165 1.661 0.00 0.00 -0.150 OA ATOM 17 O LIG 1 -6.659 0.015 0.413 0.00 0.00 -0.150 OA BRANCH 15 18 ATOM 18 C LIG 1 -4.622 -1.567 -0.010 0.00 0.00 +0.109 A ATOM 19 C LIG 1 -3.947 -2.764 0.251 0.00 0.00 +0.031 A ATOM 20 C LIG 1 -2.947 -3.199 -0.624 0.00 0.00 +0.034 A ATOM 21 C LIG 1 -2.647 -2.440 -1.766 0.00 0.00 +0.126 A ATOM 22 C LIG 1 -3.349 -1.258 -2.045 0.00 0.00 +0.034 A ATOM 23 C LIG 1 -4.340 -0.822 -1.164 0.00 0.00 +0.031 A BRANCH 21 24 ATOM 24 N LIG 1 -1.584 -2.887 -2.674 0.00 0.00 +0.056 N ATOM 25 O LIG 1 -0.876 -3.837 -2.308 0.00 0.00 -0.126 OA ATOM 26 O LIG 1 -1.448 -2.280 -3.747 0.00 0.00 -0.126 OA ENDBRANCH 21 24 ENDBRANCH 15 18 ENDBRANCH 12 15 ENDBRANCH 9 11 ENDBRANCH 7 9 ENDBRANCH 1 7 BRANCH 4 27 ATOM 27 C LIG 1 -1.590 2.244 -1.272 0.00 0.00 +0.076 C BRANCH 27 28 ATOM 28 C LIG 1 -0.103 2.233 -1.646 0.00 0.00 +0.233 C BRANCH 28 29 ATOM 29 O LIG 1 0.300 0.893 -1.930 0.00 0.00 -0.492 OA BRANCH 29 30 ATOM 30 C LIG 1 1.630 0.697 -2.167 0.00 0.00 +0.121 A ATOM 31 C LIG 1 2.576 1.698 -2.397 0.00 0.00 +0.048 A ATOM 32 C LIG 1 3.915 1.358 -2.618 0.00 0.00 +0.033 A ATOM 33 C LIG 1 4.330 0.020 -2.596 0.00 0.00 +0.086 A ATOM 34 C LIG 1 3.371 -0.976 -2.394 0.00 0.00 +0.033 A ATOM 35 C LIG 1 2.031 -0.640 -2.185 0.00 0.00 +0.048 A BRANCH 33 36 ATOM 36 N LIG 1 5.674 -0.338 -2.808 0.00 0.00 -0.149 NA ATOM 37 N LIG 1 6.383 0.082 -1.865 0.00 0.00 -0.149 NA BRANCH 37 38 ATOM 38 C LIG 1 7.737 -0.271 -2.034 0.00 0.00 +0.086 A ATOM 39 C LIG 1 8.436 -0.785 -0.935 0.00 0.00 +0.029 A ATOM 40 C LIG 1 9.793 -1.111 -1.036 0.00 0.00 +0.002 A ATOM 41 C LIG 1 10.465 -0.923 -2.241 0.00 0.00 +0.000 A ATOM 42 C LIG 1 9.790 -0.399 -3.342 0.00 0.00 +0.002 A ATOM 43 C LIG 1 8.434 -0.071 -3.237 0.00 0.00 +0.029 A ENDBRANCH 37 38 ENDBRANCH 33 36 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 4 27 TORSDOF 12