REMARK Name = BDB030893 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.304 0.671 -1.927 0.00 0.00 +0.090 A ATOM 2 C LIG 1 -0.834 1.806 -2.495 0.00 0.00 +0.099 A ATOM 3 C LIG 1 -2.129 2.076 -2.120 0.00 0.00 +0.129 A ATOM 4 N LIG 1 -2.839 1.318 -1.262 0.00 0.00 -0.222 NA ATOM 5 C LIG 1 -2.238 0.235 -0.762 0.00 0.00 +0.216 A ATOM 6 N LIG 1 -0.983 -0.108 -1.054 0.00 0.00 -0.214 NA ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 4.588 -0.590 -0.011 0.00 0.00 +0.052 A ATOM 8 C LIG 1 4.445 -0.775 -1.403 0.00 0.00 +0.063 A ATOM 9 BR LIG 1 5.875 -1.418 -2.479 0.00 0.00 -0.046 Br ATOM 10 C LIG 1 3.212 -0.475 -2.003 0.00 0.00 +0.063 A ATOM 11 C LIG 1 2.123 0.000 -1.272 0.00 0.00 +0.010 A ATOM 12 C LIG 1 1.048 0.208 -2.192 0.00 0.00 +0.026 A ATOM 13 C LIG 1 1.497 -0.176 -3.439 0.00 0.00 +0.093 A ATOM 14 C LIG 1 2.276 0.177 0.117 0.00 0.00 +0.012 A ATOM 15 N LIG 1 2.803 -0.571 -3.315 0.00 0.00 -0.359 N ATOM 16 H LIG 1 3.389 -0.904 -4.070 0.00 0.00 +0.165 HD ATOM 17 C LIG 1 3.503 -0.118 0.730 0.00 0.00 +0.025 A BRANCH 7 19 ATOM 18 C LIG 1 6.217 -0.798 1.884 0.00 0.00 +0.404 C ATOM 19 N LIG 1 5.833 -0.894 0.579 0.00 0.00 -0.250 N ATOM 20 H LIG 1 6.561 -1.235 -0.037 0.00 0.00 +0.158 HD ATOM 21 O LIG 1 5.557 -0.419 2.839 0.00 0.00 -0.226 OA BRANCH 18 23 ATOM 22 C LIG 1 8.053 -1.158 3.291 0.00 0.00 +0.282 C ATOM 23 O LIG 1 7.512 -1.206 1.970 0.00 0.00 -0.453 OA ENDBRANCH 18 23 ENDBRANCH 7 19 ENDBRANCH 1 12 BRANCH 2 24 ATOM 24 C LIG 1 -0.108 2.695 -3.434 0.00 0.00 +0.421 C ATOM 25 F LIG 1 -0.757 3.878 -3.647 0.00 0.00 -0.166 F ATOM 26 F LIG 1 1.136 3.048 -3.010 0.00 0.00 -0.166 F ATOM 27 F LIG 1 0.049 2.151 -4.673 0.00 0.00 -0.166 F ENDBRANCH 2 24 BRANCH 5 28 ATOM 28 N LIG 1 -2.899 -0.610 0.116 0.00 0.00 -0.311 N ATOM 29 H LIG 1 -2.170 -1.157 0.562 0.00 0.00 +0.149 HD BRANCH 28 30 ATOM 30 C LIG 1 -3.864 0.016 1.005 0.00 0.00 +0.075 C ATOM 31 C LIG 1 -5.236 0.175 0.332 0.00 0.00 +0.040 C ATOM 32 C LIG 1 -6.226 -0.050 1.468 0.00 0.00 +0.052 C ATOM 33 C LIG 1 -5.607 -1.226 2.209 0.00 0.00 +0.020 C ATOM 34 C LIG 1 -4.120 -0.883 2.234 0.00 0.00 +0.024 C BRANCH 32 35 ATOM 35 N LIG 1 -7.575 -0.327 1.006 0.00 0.00 -0.327 NA ATOM 36 H LIG 1 -7.930 0.467 0.475 0.00 0.00 +0.118 HD ATOM 37 H LIG 1 -8.198 -0.450 1.803 0.00 0.00 +0.118 HD ENDBRANCH 32 35 ENDBRANCH 28 30 ENDBRANCH 5 28 TORSDOF 7