REMARK Name = BDB002502 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.036 -0.095 0.816 0.00 0.00 +0.091 C ATOM 2 C LIG 1 -1.553 0.112 0.965 0.00 0.00 +0.122 C ATOM 3 N LIG 1 -2.275 -1.143 1.293 0.00 0.00 -0.176 NA ATOM 4 C LIG 1 -2.009 -2.252 0.358 0.00 0.00 +0.109 C ATOM 5 C LIG 1 -0.517 -2.553 0.371 0.00 0.00 +0.018 C ATOM 6 C LIG 1 0.289 -1.325 -0.044 0.00 0.00 +0.015 C ENDROOT BRANCH 1 9 ATOM 7 N LIG 1 2.020 0.007 2.282 0.00 0.00 -0.264 N ATOM 8 H LIG 1 2.382 -0.090 3.220 0.00 0.00 +0.157 HD ATOM 9 C LIG 1 0.670 -0.144 2.173 0.00 0.00 +0.223 C ATOM 10 O LIG 1 0.053 -0.341 3.223 0.00 0.00 -0.275 OA BRANCH 7 17 ATOM 11 C LIG 1 7.791 2.000 -2.089 0.00 0.00 +0.044 C ATOM 12 C LIG 1 6.437 1.625 -1.557 0.00 0.00 -0.049 A ATOM 13 C LIG 1 6.286 1.283 -0.204 0.00 0.00 +0.020 A ATOM 14 C LIG 1 5.002 0.967 0.272 0.00 0.00 +0.041 A ATOM 15 C LIG 1 3.878 0.996 -0.557 0.00 0.00 +0.080 A ATOM 16 N LIG 1 2.681 0.661 0.056 0.00 0.00 -0.225 NA ATOM 17 C LIG 1 2.902 0.381 1.312 0.00 0.00 +0.165 A ATOM 18 C LIG 1 4.043 1.357 -1.908 0.00 0.00 +0.029 A ATOM 19 S LIG 1 4.511 0.505 1.858 0.00 0.00 -0.052 S ATOM 20 C LIG 1 5.318 1.672 -2.393 0.00 0.00 +0.005 A ENDBRANCH 7 17 ENDBRANCH 1 9 BRANCH 3 21 ATOM 21 S LIG 1 -3.865 -0.984 1.882 0.00 0.00 +0.063 S ATOM 22 O LIG 1 -3.855 0.061 2.888 0.00 0.00 -0.153 OA ATOM 23 O LIG 1 -4.396 -2.290 2.202 0.00 0.00 -0.153 OA BRANCH 21 24 ATOM 24 C LIG 1 -4.775 -0.341 0.515 0.00 0.00 +0.133 A ATOM 25 C LIG 1 -5.223 -1.131 -0.569 0.00 0.00 +0.126 A ATOM 26 C LIG 1 -6.040 -0.496 -1.675 0.00 0.00 +0.102 A ATOM 27 N LIG 1 -6.393 -1.357 -2.641 0.00 0.00 -0.191 NA ATOM 28 S LIG 1 -5.786 -2.835 -2.200 0.00 0.00 +0.117 S ATOM 29 C LIG 1 -6.370 0.881 -1.648 0.00 0.00 +0.031 A ATOM 30 C LIG 1 -5.906 1.610 -0.543 0.00 0.00 +0.004 A ATOM 31 N LIG 1 -5.009 -2.438 -0.792 0.00 0.00 -0.189 NA ATOM 32 C LIG 1 -5.146 1.026 0.496 0.00 0.00 +0.031 A ENDBRANCH 21 24 ENDBRANCH 3 21 TORSDOF 4