REMARK Name = BDB034800 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.814 1.400 -0.481 0.00 0.00 -0.313 N ATOM 2 H LIG 1 -1.406 2.191 -0.729 0.00 0.00 +0.152 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -1.487 0.415 0.268 0.00 0.00 +0.033 A ATOM 4 C LIG 1 -2.840 0.167 -0.029 0.00 0.00 +0.051 A ATOM 5 C LIG 1 -3.492 -0.829 0.671 0.00 0.00 +0.072 A ATOM 6 N LIG 1 -4.817 -1.282 0.585 0.00 0.00 -0.292 N ATOM 7 C LIG 1 -5.012 -2.309 1.538 0.00 0.00 +0.330 A ATOM 8 N LIG 1 -3.768 -2.491 2.178 0.00 0.00 -0.295 N ATOM 9 C LIG 1 -3.499 -3.432 3.226 0.00 0.00 +0.154 C ATOM 10 O LIG 1 -6.051 -2.909 1.762 0.00 0.00 -0.246 OA ATOM 11 C LIG 1 -2.845 -1.582 1.649 0.00 0.00 +0.070 A ATOM 12 C LIG 1 -1.522 -1.372 1.964 0.00 0.00 +0.030 A ATOM 13 C LIG 1 -0.846 -0.366 1.259 0.00 0.00 +0.025 A BRANCH 6 14 ATOM 14 C LIG 1 -5.853 -0.731 -0.252 0.00 0.00 +0.130 C BRANCH 14 15 ATOM 15 C LIG 1 -6.540 0.463 0.413 0.00 0.00 +0.056 C BRANCH 15 16 ATOM 16 C LIG 1 -7.638 1.137 -0.431 0.00 0.00 +0.062 C ATOM 17 C LIG 1 -8.793 0.186 -0.749 0.00 0.00 +0.041 C ATOM 18 C LIG 1 -7.088 1.752 -1.719 0.00 0.00 +0.041 C BRANCH 16 19 ATOM 19 O LIG 1 -8.193 2.204 0.351 0.00 0.00 -0.389 OA ATOM 20 H LIG 1 -7.476 2.819 0.583 0.00 0.00 +0.210 HD ENDBRANCH 16 19 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 6 14 ENDBRANCH 1 3 BRANCH 1 26 ATOM 21 C LIG 1 2.832 0.878 -1.009 0.00 0.00 +0.127 A ATOM 22 N LIG 1 3.292 2.134 -1.248 0.00 0.00 -0.249 NA ATOM 23 C LIG 1 2.373 3.126 -1.237 0.00 0.00 +0.133 A ATOM 24 C LIG 1 1.020 2.929 -0.995 0.00 0.00 +0.080 A ATOM 25 CL LIG 1 -0.049 4.284 -1.007 0.00 0.00 -0.080 Cl ATOM 26 C LIG 1 0.553 1.628 -0.748 0.00 0.00 +0.054 A ATOM 27 C LIG 1 1.489 0.590 -0.771 0.00 0.00 +0.057 A BRANCH 21 37 ATOM 28 C LIG 1 6.471 0.101 2.006 0.00 0.00 +0.015 C ATOM 29 C LIG 1 6.926 0.825 0.733 0.00 0.00 +0.073 C ATOM 30 C LIG 1 7.988 0.040 -0.045 0.00 0.00 +0.257 C ATOM 31 F LIG 1 9.007 0.891 -0.362 0.00 0.00 -0.205 F ATOM 32 F LIG 1 8.543 -0.898 0.768 0.00 0.00 -0.205 F ATOM 33 C LIG 1 7.506 -0.605 -1.341 0.00 0.00 +0.073 C ATOM 34 C LIG 1 8.461 -1.694 -1.824 0.00 0.00 +0.015 C ATOM 35 C LIG 1 6.095 -1.137 -1.148 0.00 0.00 +0.117 C ATOM 36 N LIG 1 5.170 -0.056 -0.805 0.00 0.00 -0.295 N ATOM 37 C LIG 1 3.810 -0.259 -1.079 0.00 0.00 +0.265 C ATOM 38 O LIG 1 3.378 -1.371 -1.391 0.00 0.00 -0.268 OA ATOM 39 C LIG 1 5.725 1.142 -0.163 0.00 0.00 +0.117 C ENDBRANCH 21 37 ENDBRANCH 1 26 TORSDOF 7