REMARK Name = BDB062723 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.453 0.312 -1.813 0.00 0.00 -0.291 N ATOM 2 C LIG 1 1.772 -0.847 -1.460 0.00 0.00 +0.247 C ATOM 3 O LIG 1 2.213 -1.976 -1.658 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 0.439 -0.680 -0.807 0.00 0.00 +0.041 A ATOM 5 C LIG 1 -0.197 -1.819 -0.289 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -1.458 -1.731 0.315 0.00 0.00 -0.026 A ATOM 7 C LIG 1 -2.064 -0.469 0.404 0.00 0.00 +0.014 A ATOM 8 C LIG 1 -1.444 0.677 -0.123 0.00 0.00 -0.010 A ATOM 9 C LIG 1 -0.175 0.583 -0.722 0.00 0.00 -0.026 A ATOM 10 C LIG 1 0.527 1.770 -1.333 0.00 0.00 +0.055 C ATOM 11 C LIG 1 2.038 1.593 -1.261 0.00 0.00 +0.113 C ENDROOT BRANCH 8 12 ATOM 12 C LIG 1 -2.159 1.932 -0.040 0.00 0.00 +0.032 A ATOM 13 C LIG 1 -2.975 2.604 -0.995 0.00 0.00 +0.173 A ATOM 14 N LIG 1 -3.441 3.764 -0.484 0.00 0.00 -0.167 NA ATOM 15 N LIG 1 -2.957 3.799 0.770 0.00 0.00 -0.273 N ATOM 16 C LIG 1 -3.286 4.914 1.625 0.00 0.00 +0.172 C ATOM 17 C LIG 1 -2.181 2.725 1.086 0.00 0.00 +0.117 A BRANCH 13 18 ATOM 18 C LIG 1 -3.287 2.136 -2.391 0.00 0.00 +0.437 C ATOM 19 F LIG 1 -4.272 2.851 -2.998 0.00 0.00 -0.164 F ATOM 20 F LIG 1 -3.685 0.835 -2.416 0.00 0.00 -0.164 F ATOM 21 F LIG 1 -2.195 2.219 -3.201 0.00 0.00 -0.164 F ENDBRANCH 13 18 ENDBRANCH 8 12 BRANCH 1 22 ATOM 22 C LIG 1 3.827 0.199 -2.300 0.00 0.00 +0.163 C BRANCH 22 26 ATOM 23 C LIG 1 6.538 -2.054 1.300 0.00 0.00 +0.044 C ATOM 24 C LIG 1 6.153 -0.829 0.527 0.00 0.00 -0.047 A ATOM 25 C LIG 1 5.217 -0.906 -0.506 0.00 0.00 +0.028 A ATOM 26 C LIG 1 4.855 0.255 -1.190 0.00 0.00 +0.059 A ATOM 27 N LIG 1 5.360 1.476 -0.870 0.00 0.00 -0.258 NA ATOM 28 C LIG 1 6.256 1.527 0.140 0.00 0.00 +0.111 A ATOM 29 C LIG 1 6.674 0.420 0.861 0.00 0.00 +0.023 A ENDBRANCH 22 26 ENDBRANCH 1 22 BRANCH 6 30 ATOM 30 C LIG 1 -2.095 -2.974 0.893 0.00 0.00 +0.158 C BRANCH 30 31 ATOM 31 N LIG 1 -3.519 -3.073 0.603 0.00 0.00 -0.330 N ATOM 32 C LIG 1 -4.560 -2.964 1.498 0.00 0.00 +0.107 A ATOM 33 C LIG 1 -4.392 -2.696 2.949 0.00 0.00 +0.086 C ATOM 34 N LIG 1 -5.715 -3.126 0.883 0.00 0.00 -0.241 NA ATOM 35 C LIG 1 -5.414 -3.355 -0.433 0.00 0.00 +0.130 A ATOM 36 C LIG 1 -4.056 -3.337 -0.629 0.00 0.00 +0.107 A ENDBRANCH 30 31 ENDBRANCH 6 30 TORSDOF 6