REMARK Name = BDB016110 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.435 1.901 -0.698 0.00 0.00 +0.131 A ATOM 2 C LIG 1 0.199 3.057 -0.233 0.00 0.00 +0.043 A ATOM 3 C LIG 1 1.526 2.907 0.126 0.00 0.00 +0.125 A ATOM 4 N LIG 1 2.208 1.749 0.051 0.00 0.00 -0.235 NA ATOM 5 C LIG 1 1.524 0.694 -0.421 0.00 0.00 +0.162 A ATOM 6 N LIG 1 0.232 0.737 -0.803 0.00 0.00 -0.212 NA ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -0.449 4.352 -0.138 0.00 0.00 +0.024 A ATOM 8 C LIG 1 -0.314 5.231 0.917 0.00 0.00 +0.116 A ATOM 9 N LIG 1 -1.091 6.313 0.615 0.00 0.00 -0.274 N ATOM 10 C LIG 1 -1.277 7.500 1.413 0.00 0.00 +0.172 C ATOM 11 N LIG 1 -1.730 6.199 -0.562 0.00 0.00 -0.179 NA ATOM 12 C LIG 1 -1.329 5.012 -1.026 0.00 0.00 +0.143 A ENDBRANCH 2 7 BRANCH 5 13 ATOM 13 C LIG 1 2.230 -0.601 -0.518 0.00 0.00 +0.020 A ATOM 14 C LIG 1 3.614 -0.704 -0.258 0.00 0.00 +0.020 A ATOM 15 C LIG 1 4.302 -1.926 -0.342 0.00 0.00 -0.014 A ATOM 16 C LIG 1 3.587 -3.077 -0.692 0.00 0.00 +0.008 A ATOM 17 C LIG 1 2.220 -3.007 -0.954 0.00 0.00 +0.001 A ATOM 18 C LIG 1 1.554 -1.783 -0.869 0.00 0.00 +0.011 A BRANCH 15 19 ATOM 19 C LIG 1 5.727 -1.980 -0.058 0.00 0.00 +0.020 A ATOM 20 C LIG 1 6.614 -2.897 -0.586 0.00 0.00 +0.116 A ATOM 21 N LIG 1 7.841 -2.585 -0.075 0.00 0.00 -0.274 N ATOM 22 C LIG 1 9.088 -3.260 -0.339 0.00 0.00 +0.172 C ATOM 23 N LIG 1 7.825 -1.525 0.750 0.00 0.00 -0.179 NA ATOM 24 C LIG 1 6.540 -1.157 0.758 0.00 0.00 +0.142 A ENDBRANCH 15 19 ENDBRANCH 5 13 BRANCH 1 25 ATOM 25 N LIG 1 -1.779 1.954 -1.098 0.00 0.00 -0.326 N ATOM 26 H LIG 1 -2.316 2.460 -0.397 0.00 0.00 +0.148 HD BRANCH 25 28 ATOM 27 C LIG 1 -1.883 0.275 -2.914 0.00 0.00 +0.028 C ATOM 28 C LIG 1 -2.493 0.768 -1.597 0.00 0.00 +0.072 C BRANCH 28 29 ATOM 29 C LIG 1 -2.691 -0.324 -0.513 0.00 0.00 +0.011 C ATOM 30 C LIG 1 -3.429 -1.564 -1.042 0.00 0.00 +0.022 C ATOM 31 C LIG 1 -3.524 -2.652 0.030 0.00 0.00 +0.109 C ATOM 32 N LIG 1 -3.828 -2.092 1.365 0.00 0.00 -0.181 NA ATOM 33 C LIG 1 -4.405 -0.741 1.370 0.00 0.00 +0.109 C ATOM 34 C LIG 1 -3.424 0.239 0.728 0.00 0.00 +0.022 C BRANCH 32 35 ATOM 35 S LIG 1 -4.308 -3.175 2.570 0.00 0.00 +0.029 S ATOM 36 O LIG 1 -4.303 -2.473 3.835 0.00 0.00 -0.158 OA ATOM 37 O LIG 1 -3.564 -4.404 2.387 0.00 0.00 -0.158 OA ATOM 38 C LIG 1 -6.008 -3.498 2.140 0.00 0.00 +0.215 C ENDBRANCH 32 35 ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 1 25 TORSDOF 7