REMARK Name = BDB028965 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.521 -0.683 -0.602 0.00 0.00 +0.017 A ATOM 2 C LIG 1 -3.388 0.695 -0.939 0.00 0.00 +0.091 A ATOM 3 C LIG 1 -2.251 0.833 -1.705 0.00 0.00 +0.149 A ATOM 4 N LIG 1 -1.740 1.966 -2.241 0.00 0.00 -0.219 NA ATOM 5 C LIG 1 -2.466 3.015 -1.990 0.00 0.00 +0.204 A ATOM 6 N LIG 1 -3.638 3.038 -1.246 0.00 0.00 -0.302 N ATOM 7 C LIG 1 -4.341 4.285 -1.033 0.00 0.00 +0.153 C ATOM 8 N LIG 1 -1.683 -0.403 -1.849 0.00 0.00 -0.322 N ATOM 9 C LIG 1 -4.171 1.882 -0.661 0.00 0.00 +0.263 A ATOM 10 O LIG 1 -5.191 1.874 0.024 0.00 0.00 -0.267 OA ATOM 11 C LIG 1 -2.441 -1.332 -1.178 0.00 0.00 +0.097 A ENDROOT BRANCH 1 15 ATOM 12 C LIG 1 -6.137 -3.179 0.500 0.00 0.00 +0.198 A ATOM 13 C LIG 1 -5.144 -2.548 -0.259 0.00 0.00 +0.176 A ATOM 14 F LIG 1 -4.781 -3.052 -1.451 0.00 0.00 -0.201 F ATOM 15 C LIG 1 -4.529 -1.368 0.191 0.00 0.00 +0.024 A ATOM 16 C LIG 1 -4.912 -0.829 1.425 0.00 0.00 +0.028 A ATOM 17 C LIG 1 -5.921 -1.433 2.186 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -6.525 -2.603 1.721 0.00 0.00 +0.174 A BRANCH 17 19 ATOM 19 C LIG 1 -6.317 -0.803 3.467 0.00 0.00 +0.245 C ATOM 20 O LIG 1 -6.456 -1.432 4.505 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 -6.497 0.555 3.426 0.00 0.00 -0.325 N ATOM 22 H LIG 1 -6.558 1.063 2.552 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 -6.878 0.985 4.258 0.00 0.00 +0.145 HD ENDBRANCH 17 19 BRANCH 12 25 ATOM 24 C LIG 1 -6.442 -5.000 -1.015 0.00 0.00 +0.277 C ATOM 25 O LIG 1 -6.823 -4.327 0.179 0.00 0.00 -0.489 OA ENDBRANCH 12 25 BRANCH 18 26 ATOM 26 O LIG 1 -7.540 -3.195 2.428 0.00 0.00 -0.503 OA ATOM 27 H LIG 1 -7.773 -4.010 1.943 0.00 0.00 +0.292 HD ENDBRANCH 18 26 ENDBRANCH 1 15 BRANCH 8 28 ATOM 28 C LIG 1 -0.489 -0.689 -2.624 0.00 0.00 +0.219 C BRANCH 28 29 ATOM 29 C LIG 1 0.778 -0.443 -1.829 0.00 0.00 +0.237 C ATOM 30 N LIG 1 1.047 0.898 -1.607 0.00 0.00 -0.283 N ATOM 31 H LIG 1 0.330 1.562 -1.912 0.00 0.00 +0.155 HD ATOM 32 O LIG 1 1.478 -1.388 -1.471 0.00 0.00 -0.274 OA BRANCH 30 33 ATOM 33 C LIG 1 2.161 1.467 -0.935 0.00 0.00 +0.057 A ATOM 34 C LIG 1 2.227 2.854 -0.795 0.00 0.00 +0.080 A ATOM 35 CL LIG 1 1.014 3.911 -1.411 0.00 0.00 -0.080 Cl ATOM 36 C LIG 1 3.317 3.390 -0.138 0.00 0.00 +0.134 A ATOM 37 N LIG 1 4.326 2.653 0.377 0.00 0.00 -0.239 NA ATOM 38 C LIG 1 4.287 1.307 0.250 0.00 0.00 +0.123 A ATOM 39 C LIG 1 3.209 0.704 -0.405 0.00 0.00 +0.068 A BRANCH 38 40 ATOM 40 N LIG 1 5.349 0.588 0.767 0.00 0.00 -0.312 N ATOM 41 C LIG 1 6.194 1.281 1.754 0.00 0.00 +0.125 C ATOM 42 C LIG 1 6.980 0.283 2.646 0.00 0.00 +0.068 C ATOM 43 C LIG 1 7.928 1.036 3.579 0.00 0.00 +0.025 C ATOM 44 N LIG 1 7.758 -0.701 1.868 0.00 0.00 -0.308 NA ATOM 45 H LIG 1 8.533 -0.213 1.418 0.00 0.00 +0.123 HD ATOM 46 C LIG 1 6.927 -1.347 0.823 0.00 0.00 +0.068 C ATOM 47 C LIG 1 7.626 -1.198 -0.535 0.00 0.00 +0.025 C ATOM 48 C LIG 1 5.445 -0.873 0.723 0.00 0.00 +0.125 C ENDBRANCH 38 40 ENDBRANCH 30 33 ENDBRANCH 28 29 ENDBRANCH 8 28 TORSDOF 8