REMARK Name = BDB031889 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.929 -1.901 -1.699 0.00 0.00 -0.041 A ATOM 2 C LIG 1 -2.496 -2.271 -0.411 0.00 0.00 +0.031 A ATOM 3 C LIG 1 -1.276 -1.768 0.057 0.00 0.00 +0.068 A ATOM 4 C LIG 1 -0.453 -0.944 -0.696 0.00 0.00 +0.041 A ATOM 5 C LIG 1 0.668 -0.662 0.148 0.00 0.00 +0.152 A ATOM 6 N LIG 1 0.538 -1.266 1.332 0.00 0.00 -0.158 NA ATOM 7 C LIG 1 -0.861 -0.600 -1.998 0.00 0.00 +0.014 A ATOM 8 N LIG 1 -0.627 -1.925 1.248 0.00 0.00 -0.275 N ATOM 9 H LIG 1 -0.931 -2.466 2.049 0.00 0.00 +0.189 HD ATOM 10 C LIG 1 -2.088 -1.086 -2.476 0.00 0.00 +0.005 A ENDROOT BRANCH 1 15 ATOM 11 C LIG 1 -5.450 0.560 1.310 0.00 0.00 +0.120 A ATOM 12 C LIG 1 -5.063 -0.012 0.092 0.00 0.00 +0.052 A ATOM 13 C LIG 1 -5.733 -1.141 -0.364 0.00 0.00 -0.007 A ATOM 14 C LIG 1 -5.575 -2.008 -1.583 0.00 0.00 +0.081 C ATOM 15 C LIG 1 -4.258 -2.391 -2.230 0.00 0.00 +0.040 C ATOM 16 C LIG 1 -6.668 -3.042 -1.441 0.00 0.00 +0.228 C ATOM 17 N LIG 1 -7.332 -2.772 -0.258 0.00 0.00 -0.284 N ATOM 18 H LIG 1 -8.113 -3.321 0.067 0.00 0.00 +0.155 HD ATOM 19 O LIG 1 -6.898 -3.939 -2.235 0.00 0.00 -0.274 OA ATOM 20 C LIG 1 -5.212 -1.436 -2.922 0.00 0.00 +0.031 C ATOM 21 C LIG 1 -6.798 -1.657 0.390 0.00 0.00 +0.038 A ATOM 22 C LIG 1 -7.218 -1.107 1.581 0.00 0.00 +0.027 A ATOM 23 C LIG 1 -6.527 0.016 2.038 0.00 0.00 +0.047 A BRANCH 11 25 ATOM 24 C LIG 1 -3.661 2.127 1.305 0.00 0.00 +0.277 C ATOM 25 O LIG 1 -4.867 1.652 1.895 0.00 0.00 -0.495 OA ENDBRANCH 11 25 ENDBRANCH 1 15 BRANCH 5 26 ATOM 26 N LIG 1 1.690 0.125 -0.268 0.00 0.00 -0.293 N ATOM 27 H LIG 1 1.658 0.488 -1.218 0.00 0.00 +0.154 HD BRANCH 26 28 ATOM 28 C LIG 1 2.872 0.563 0.372 0.00 0.00 +0.095 A ATOM 29 C LIG 1 3.790 1.364 -0.340 0.00 0.00 +0.238 A ATOM 30 N LIG 1 4.960 1.830 0.147 0.00 0.00 -0.191 NA ATOM 31 C LIG 1 5.219 1.505 1.441 0.00 0.00 +0.197 A ATOM 32 C LIG 1 4.397 0.733 2.246 0.00 0.00 +0.051 A ATOM 33 C LIG 1 3.210 0.256 1.692 0.00 0.00 +0.032 A BRANCH 31 34 ATOM 34 S LIG 1 6.778 2.133 2.078 0.00 0.00 +0.078 S ATOM 35 O LIG 1 6.753 3.577 1.962 0.00 0.00 -0.151 OA ATOM 36 O LIG 1 6.998 1.503 3.367 0.00 0.00 -0.151 OA BRANCH 34 37 ATOM 37 N LIG 1 7.965 1.514 1.013 0.00 0.00 -0.181 NA ATOM 38 C LIG 1 8.152 0.053 1.033 0.00 0.00 +0.131 C ATOM 39 C LIG 1 7.994 2.080 -0.347 0.00 0.00 +0.131 C ENDBRANCH 34 37 ENDBRANCH 31 34 BRANCH 29 40 ATOM 40 O LIG 1 3.434 1.667 -1.649 0.00 0.00 -0.478 OA ATOM 41 C LIG 1 4.302 2.618 -2.258 0.00 0.00 +0.279 C ENDBRANCH 29 40 ENDBRANCH 26 28 ENDBRANCH 5 26 TORSDOF 7