REMARK Name = BDB027206 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.211 0.088 -0.833 0.00 0.00 +0.071 A ATOM 2 N LIG 1 2.019 -1.217 -0.541 0.00 0.00 -0.253 NA ATOM 3 C LIG 1 0.751 -1.631 -0.297 0.00 0.00 +0.134 A ATOM 4 C LIG 1 -0.385 -0.824 -0.335 0.00 0.00 +0.053 A ATOM 5 C LIG 1 -0.171 0.527 -0.652 0.00 0.00 -0.003 A ATOM 6 C LIG 1 1.140 0.977 -0.902 0.00 0.00 +0.035 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 6.314 1.232 -1.574 0.00 0.00 +0.155 A ATOM 8 C LIG 1 5.833 -0.030 -1.928 0.00 0.00 +0.165 A ATOM 9 F LIG 1 6.648 -0.919 -2.518 0.00 0.00 -0.202 F ATOM 10 C LIG 1 4.511 -0.401 -1.686 0.00 0.00 +0.052 A ATOM 11 C LIG 1 3.610 0.489 -1.081 0.00 0.00 +0.003 A ATOM 12 C LIG 1 4.104 1.757 -0.720 0.00 0.00 +0.014 A ATOM 13 C LIG 1 5.437 2.126 -0.963 0.00 0.00 +0.049 A BRANCH 7 15 ATOM 14 C LIG 1 8.157 2.737 -1.483 0.00 0.00 +0.277 C ATOM 15 O LIG 1 7.628 1.475 -1.866 0.00 0.00 -0.492 OA ENDBRANCH 7 15 ENDBRANCH 1 11 BRANCH 4 16 ATOM 16 N LIG 1 -1.677 -1.284 -0.090 0.00 0.00 -0.327 N ATOM 17 C LIG 1 -2.292 -2.127 -1.130 0.00 0.00 +0.123 C ATOM 18 C LIG 1 -2.099 -3.638 -0.871 0.00 0.00 +0.068 C ATOM 19 C LIG 1 -2.534 -3.996 0.555 0.00 0.00 +0.021 C ATOM 20 C LIG 1 -1.805 -3.130 1.581 0.00 0.00 +0.020 C ATOM 21 C LIG 1 -1.997 -1.642 1.302 0.00 0.00 +0.105 C BRANCH 18 22 ATOM 22 N LIG 1 -2.855 -4.452 -1.831 0.00 0.00 -0.326 NA ATOM 23 H LIG 1 -2.711 -5.442 -1.629 0.00 0.00 +0.119 HD ATOM 24 H LIG 1 -2.489 -4.302 -2.772 0.00 0.00 +0.119 HD ENDBRANCH 18 22 ENDBRANCH 4 16 BRANCH 5 25 ATOM 25 C LIG 1 -1.315 1.510 -0.728 0.00 0.00 +0.160 C BRANCH 25 26 ATOM 26 N LIG 1 -1.810 1.901 0.583 0.00 0.00 -0.325 N ATOM 27 C LIG 1 -3.106 1.808 1.036 0.00 0.00 +0.074 A ATOM 28 C LIG 1 -3.068 2.376 2.309 0.00 0.00 +0.128 A ATOM 29 C LIG 1 -4.254 2.440 3.076 0.00 0.00 +0.144 A ATOM 30 N LIG 1 -5.399 1.921 2.568 0.00 0.00 -0.238 NA ATOM 31 C LIG 1 -5.390 1.385 1.325 0.00 0.00 +0.115 A ATOM 32 N LIG 1 -1.787 2.795 2.619 0.00 0.00 -0.232 NA ATOM 33 C LIG 1 -4.283 1.296 0.493 0.00 0.00 +0.048 A ATOM 34 C LIG 1 -1.066 2.505 1.560 0.00 0.00 +0.200 A BRANCH 29 35 ATOM 35 N LIG 1 -4.299 2.989 4.352 0.00 0.00 -0.341 N ATOM 36 H LIG 1 -5.073 2.614 4.884 0.00 0.00 +0.144 HD ATOM 37 H LIG 1 -3.387 3.018 4.793 0.00 0.00 +0.144 HD ENDBRANCH 29 35 ENDBRANCH 25 26 ENDBRANCH 5 25 TORSDOF 7