REMARK Name = BDB031727 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.801 -0.139 -2.209 0.00 0.00 -0.041 A ATOM 2 C LIG 1 -3.407 1.204 -2.367 0.00 0.00 +0.031 A ATOM 3 C LIG 1 -2.096 1.561 -2.032 0.00 0.00 +0.068 A ATOM 4 C LIG 1 -1.153 0.654 -1.567 0.00 0.00 +0.041 A ATOM 5 C LIG 1 0.026 1.428 -1.327 0.00 0.00 +0.154 A ATOM 6 N LIG 1 -0.172 2.709 -1.652 0.00 0.00 -0.157 NA ATOM 7 C LIG 1 -1.529 -0.696 -1.440 0.00 0.00 +0.014 A ATOM 8 N LIG 1 -1.444 2.761 -2.063 0.00 0.00 -0.275 N ATOM 9 H LIG 1 -1.812 3.658 -2.358 0.00 0.00 +0.189 HD ATOM 10 C LIG 1 -2.842 -1.068 -1.769 0.00 0.00 +0.005 A ENDROOT BRANCH 1 15 ATOM 11 C LIG 1 -4.890 -0.880 2.223 0.00 0.00 +0.120 A ATOM 12 C LIG 1 -5.037 -0.461 0.895 0.00 0.00 +0.052 A ATOM 13 C LIG 1 -5.794 -1.234 0.024 0.00 0.00 -0.007 A ATOM 14 C LIG 1 -6.141 -1.100 -1.434 0.00 0.00 +0.081 C ATOM 15 C LIG 1 -5.213 -0.585 -2.518 0.00 0.00 +0.040 C ATOM 16 C LIG 1 -7.029 -2.292 -1.710 0.00 0.00 +0.228 C ATOM 17 N LIG 1 -7.133 -3.004 -0.528 0.00 0.00 -0.284 N ATOM 18 H LIG 1 -7.678 -3.847 -0.446 0.00 0.00 +0.155 HD ATOM 19 O LIG 1 -7.542 -2.554 -2.784 0.00 0.00 -0.274 OA ATOM 20 C LIG 1 -6.406 0.235 -2.066 0.00 0.00 +0.031 C ATOM 21 C LIG 1 -6.415 -2.397 0.504 0.00 0.00 +0.038 A ATOM 22 C LIG 1 -6.307 -2.829 1.808 0.00 0.00 +0.027 A ATOM 23 C LIG 1 -5.530 -2.053 2.670 0.00 0.00 +0.047 A BRANCH 11 25 ATOM 24 C LIG 1 -3.356 0.860 2.749 0.00 0.00 +0.277 C ATOM 25 O LIG 1 -4.156 -0.235 3.183 0.00 0.00 -0.495 OA ENDBRANCH 11 25 ENDBRANCH 1 15 BRANCH 5 26 ATOM 26 N LIG 1 1.169 0.866 -0.873 0.00 0.00 -0.279 N ATOM 27 H LIG 1 1.176 -0.127 -0.672 0.00 0.00 +0.155 HD BRANCH 26 28 ATOM 28 C LIG 1 2.280 1.481 -0.244 0.00 0.00 +0.171 A ATOM 29 C LIG 1 3.455 0.736 -0.125 0.00 0.00 +0.200 A ATOM 30 C LIG 1 4.553 1.333 0.502 0.00 0.00 +0.169 A ATOM 31 N LIG 1 4.496 2.611 0.917 0.00 0.00 -0.217 NA ATOM 32 C LIG 1 3.334 3.254 0.735 0.00 0.00 +0.225 A ATOM 33 N LIG 1 2.223 2.751 0.189 0.00 0.00 -0.217 NA BRANCH 30 34 ATOM 34 N LIG 1 5.755 0.594 0.704 0.00 0.00 -0.309 N ATOM 35 C LIG 1 6.917 1.481 0.918 0.00 0.00 +0.129 C ATOM 36 C LIG 1 8.199 0.688 0.779 0.00 0.00 +0.185 C ATOM 37 S LIG 1 8.235 -0.607 1.987 0.00 0.00 -0.028 S ATOM 38 O LIG 1 9.279 -1.540 1.605 0.00 0.00 -0.174 OA ATOM 39 O LIG 1 8.243 -0.006 3.308 0.00 0.00 -0.174 OA ATOM 40 C LIG 1 6.677 -1.416 1.751 0.00 0.00 +0.185 C ATOM 41 C LIG 1 5.560 -0.395 1.786 0.00 0.00 +0.129 C ENDBRANCH 30 34 BRANCH 29 42 ATOM 42 O LIG 1 3.477 -0.563 -0.583 0.00 0.00 -0.489 OA ATOM 43 C LIG 1 4.133 -0.612 -1.853 0.00 0.00 +0.277 C ENDBRANCH 29 42 ENDBRANCH 26 28 ENDBRANCH 5 26 TORSDOF 6