REMARK Name = BDB021754 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.520 0.254 -0.397 0.00 0.00 +0.075 A ATOM 2 C LIG 1 -0.460 1.008 0.163 0.00 0.00 +0.142 A ATOM 3 C LIG 1 0.763 1.103 -0.506 0.00 0.00 +0.060 A ATOM 4 C LIG 1 0.945 0.423 -1.716 0.00 0.00 +0.040 A ATOM 5 C LIG 1 -0.092 -0.320 -2.279 0.00 0.00 +0.015 A ATOM 6 C LIG 1 -1.313 -0.416 -1.611 0.00 0.00 +0.028 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 2.232 0.516 -2.442 0.00 0.00 +0.247 C ATOM 8 N LIG 1 3.404 0.167 -1.773 0.00 0.00 -0.297 N ATOM 9 C LIG 1 3.446 -0.619 -0.536 0.00 0.00 +0.109 C ATOM 10 C LIG 1 4.670 -1.525 -0.505 0.00 0.00 +0.038 C ATOM 11 C LIG 1 5.993 -0.719 -0.548 0.00 0.00 +0.060 C ATOM 12 C LIG 1 5.819 0.524 -1.463 0.00 0.00 +0.038 C ATOM 13 C LIG 1 4.674 0.381 -2.458 0.00 0.00 +0.109 C ATOM 14 O LIG 1 2.208 0.907 -3.606 0.00 0.00 -0.270 OA BRANCH 11 15 ATOM 15 N LIG 1 6.499 -0.304 0.788 0.00 0.00 -0.295 NA ATOM 16 C LIG 1 6.554 -1.420 1.766 0.00 0.00 +0.113 C ATOM 17 C LIG 1 7.558 -1.167 2.902 0.00 0.00 +0.175 C ATOM 18 O LIG 1 8.908 -1.077 2.432 0.00 0.00 -0.377 OA ATOM 19 C LIG 1 9.000 -0.542 1.106 0.00 0.00 +0.175 C ATOM 20 C LIG 1 7.821 0.373 0.739 0.00 0.00 +0.113 C ENDBRANCH 11 15 ENDBRANCH 4 7 BRANCH 1 21 ATOM 21 N LIG 1 -2.727 0.129 0.338 0.00 0.00 -0.296 N ATOM 22 H LIG 1 -2.708 0.784 1.118 0.00 0.00 +0.154 HD BRANCH 21 30 ATOM 23 C LIG 1 -6.405 -0.400 0.427 0.00 0.00 +0.042 A ATOM 24 C LIG 1 -6.664 -0.355 -0.965 0.00 0.00 +0.051 A ATOM 25 C LIG 1 -5.584 -0.112 -1.806 0.00 0.00 +0.143 A ATOM 26 N LIG 1 -6.029 -0.083 -3.096 0.00 0.00 -0.345 N ATOM 27 H LIG 1 -5.425 0.082 -3.889 0.00 0.00 +0.167 HD ATOM 28 C LIG 1 -7.373 -0.327 -3.125 0.00 0.00 +0.097 A ATOM 29 N LIG 1 -4.300 0.070 -1.473 0.00 0.00 -0.214 NA ATOM 30 C LIG 1 -4.049 -0.010 -0.156 0.00 0.00 +0.127 A ATOM 31 C LIG 1 -7.815 -0.508 -1.819 0.00 0.00 +0.083 A ATOM 32 C LIG 1 -5.053 -0.253 0.790 0.00 0.00 +0.067 A BRANCH 31 33 ATOM 33 C LIG 1 -9.206 -0.829 -1.402 0.00 0.00 +0.419 C ATOM 34 F LIG 1 -9.389 -2.162 -1.230 0.00 0.00 -0.166 F ATOM 35 F LIG 1 -10.123 -0.425 -2.321 0.00 0.00 -0.166 F ATOM 36 F LIG 1 -9.551 -0.234 -0.228 0.00 0.00 -0.166 F ENDBRANCH 31 33 BRANCH 23 37 ATOM 37 N LIG 1 -7.406 -0.633 1.376 0.00 0.00 -0.343 N ATOM 38 H LIG 1 -8.345 -0.623 0.983 0.00 0.00 +0.146 HD BRANCH 37 40 ATOM 39 C LIG 1 -7.659 1.522 2.542 0.00 0.00 +0.024 C ATOM 40 C LIG 1 -7.366 0.036 2.674 0.00 0.00 +0.098 C ENDBRANCH 37 40 ENDBRANCH 23 37 ENDBRANCH 21 30 ENDBRANCH 1 21 BRANCH 2 41 ATOM 41 O LIG 1 -0.750 1.615 1.364 0.00 0.00 -0.493 OA ATOM 42 C LIG 1 0.274 2.411 1.950 0.00 0.00 +0.277 C ENDBRANCH 2 41 TORSDOF 8