REMARK Name = BDB052331 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.541 -4.128 -2.572 0.00 0.00 -0.271 N ATOM 2 N LIG 1 0.647 -3.504 -2.604 0.00 0.00 -0.171 NA ATOM 3 C LIG 1 0.706 -2.822 -1.446 0.00 0.00 +0.100 A ATOM 4 C LIG 1 -0.469 -3.062 -0.663 0.00 0.00 +0.028 A ATOM 5 C LIG 1 -1.241 -3.912 -1.426 0.00 0.00 +0.117 A ENDROOT BRANCH 4 6 ATOM 6 C LIG 1 -0.841 -2.641 0.669 0.00 0.00 -0.002 A ATOM 7 C LIG 1 -2.046 -1.943 0.885 0.00 0.00 +0.027 A ATOM 8 C LIG 1 -2.321 -1.565 2.195 0.00 0.00 +0.139 A ATOM 9 N LIG 1 -3.517 -0.903 2.206 0.00 0.00 -0.342 N ATOM 10 H LIG 1 -3.932 -0.534 3.049 0.00 0.00 +0.167 HD ATOM 11 C LIG 1 -4.027 -0.816 0.931 0.00 0.00 +0.032 A ATOM 12 N LIG 1 -1.572 -1.785 3.290 0.00 0.00 -0.237 NA ATOM 13 C LIG 1 -0.426 -2.450 3.021 0.00 0.00 +0.114 A ATOM 14 C LIG 1 -3.131 -1.466 0.097 0.00 0.00 +0.034 A ATOM 15 C LIG 1 -0.018 -2.891 1.771 0.00 0.00 +0.029 A BRANCH 11 16 ATOM 16 C LIG 1 -5.322 -0.137 0.646 0.00 0.00 +0.134 C BRANCH 16 17 ATOM 17 N LIG 1 -5.182 0.695 -0.542 0.00 0.00 -0.309 NA ATOM 18 H LIG 1 -4.372 1.306 -0.449 0.00 0.00 +0.122 HD BRANCH 17 19 ATOM 19 C LIG 1 -6.395 1.456 -0.859 0.00 0.00 +0.104 C BRANCH 19 20 ATOM 20 C LIG 1 -6.541 2.726 -0.032 0.00 0.00 +0.180 C BRANCH 20 21 ATOM 21 S LIG 1 -8.043 3.584 -0.469 0.00 0.00 -0.033 S ATOM 22 O LIG 1 -9.165 2.781 -0.021 0.00 0.00 -0.175 OA ATOM 23 O LIG 1 -7.936 4.020 -1.847 0.00 0.00 -0.175 OA ATOM 24 C LIG 1 -7.982 5.033 0.556 0.00 0.00 +0.194 C ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 17 19 ENDBRANCH 16 17 ENDBRANCH 11 16 ENDBRANCH 4 6 BRANCH 3 25 ATOM 25 C LIG 1 1.869 -1.988 -1.134 0.00 0.00 +0.003 A ATOM 26 C LIG 1 3.149 -2.389 -1.538 0.00 0.00 +0.012 A ATOM 27 C LIG 1 4.270 -1.605 -1.242 0.00 0.00 +0.024 A ATOM 28 C LIG 1 4.135 -0.405 -0.535 0.00 0.00 +0.035 A ATOM 29 C LIG 1 2.860 0.008 -0.149 0.00 0.00 +0.024 A ATOM 30 C LIG 1 1.736 -0.775 -0.448 0.00 0.00 +0.012 A BRANCH 28 31 ATOM 31 N LIG 1 5.310 0.333 -0.285 0.00 0.00 -0.269 N ATOM 32 H LIG 1 6.169 -0.082 -0.610 0.00 0.00 +0.156 HD ATOM 33 C LIG 1 5.451 1.443 0.538 0.00 0.00 +0.308 C ATOM 34 N LIG 1 6.730 1.968 0.407 0.00 0.00 -0.269 N ATOM 35 H LIG 1 7.242 1.674 -0.409 0.00 0.00 +0.156 HD ATOM 36 O LIG 1 4.578 1.890 1.269 0.00 0.00 -0.252 OA BRANCH 34 37 ATOM 37 C LIG 1 7.308 3.018 1.151 0.00 0.00 +0.035 A ATOM 38 C LIG 1 8.550 3.501 0.719 0.00 0.00 +0.023 A ATOM 39 C LIG 1 9.194 4.532 1.408 0.00 0.00 +0.002 A ATOM 40 C LIG 1 8.604 5.087 2.540 0.00 0.00 +0.000 A ATOM 41 C LIG 1 7.373 4.609 2.982 0.00 0.00 +0.002 A ATOM 42 C LIG 1 6.728 3.577 2.292 0.00 0.00 +0.023 A ENDBRANCH 34 37 ENDBRANCH 28 31 ENDBRANCH 3 25 BRANCH 1 44 ATOM 43 C LIG 1 -0.367 -6.346 -3.630 0.00 0.00 +0.029 C ATOM 44 C LIG 1 -0.953 -4.947 -3.695 0.00 0.00 +0.140 C ENDBRANCH 1 44 TORSDOF 10