REMARK Name = BDB025046 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.853 -1.136 1.514 0.00 0.00 +0.407 C ATOM 2 N LIG 1 -4.981 -1.566 0.499 0.00 0.00 -0.234 N ATOM 3 C LIG 1 -5.254 -2.836 -0.219 0.00 0.00 +0.082 C ATOM 4 C LIG 1 -6.505 -2.722 -1.109 0.00 0.00 +0.028 C ATOM 5 C LIG 1 -4.110 -3.336 -1.113 0.00 0.00 +0.027 C ATOM 6 C LIG 1 -2.775 -3.124 -0.441 0.00 0.00 +0.041 C ATOM 7 C LIG 1 -2.621 -1.651 -0.200 0.00 0.00 +0.002 A ATOM 8 C LIG 1 -1.385 -1.000 -0.389 0.00 0.00 +0.094 A ATOM 9 N LIG 1 -0.198 -1.527 -0.825 0.00 0.00 -0.232 NA ATOM 10 C LIG 1 0.666 -0.533 -0.842 0.00 0.00 +0.117 A ATOM 11 N LIG 1 0.074 0.639 -0.399 0.00 0.00 -0.324 N ATOM 12 C LIG 1 -1.249 0.355 -0.116 0.00 0.00 +0.069 A ATOM 13 C LIG 1 -2.322 1.119 0.348 0.00 0.00 +0.030 A ATOM 14 C LIG 1 -3.549 0.466 0.530 0.00 0.00 +0.026 A ATOM 15 C LIG 1 -3.721 -0.903 0.276 0.00 0.00 +0.045 A ATOM 16 O LIG 1 -5.736 -0.122 2.194 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 0.735 1.933 -0.249 0.00 0.00 +0.090 C ATOM 18 C LIG 1 0.172 3.002 -1.199 0.00 0.00 +0.039 C ATOM 19 C LIG 1 1.025 4.286 -1.173 0.00 0.00 +0.100 C ATOM 20 C LIG 1 1.613 4.595 0.211 0.00 0.00 +0.015 C ATOM 21 C LIG 1 0.814 3.943 1.335 0.00 0.00 +0.003 C ATOM 22 C LIG 1 0.790 2.416 1.212 0.00 0.00 +0.025 C BRANCH 19 23 ATOM 23 C LIG 1 2.146 4.190 -2.186 0.00 0.00 +0.308 C ATOM 24 O LIG 1 2.649 3.164 -2.621 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 2.592 5.396 -2.583 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 3.296 5.181 -3.240 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 19 23 ENDBRANCH 11 17 BRANCH 1 28 ATOM 27 C LIG 1 -7.793 -1.626 2.753 0.00 0.00 +0.282 C ATOM 28 O LIG 1 -6.882 -2.014 1.722 0.00 0.00 -0.453 OA ENDBRANCH 1 28 BRANCH 10 29 ATOM 29 C LIG 1 2.097 -0.685 -1.262 0.00 0.00 +0.131 C BRANCH 29 30 ATOM 30 C LIG 1 3.084 -0.937 -0.146 0.00 0.00 +0.067 A ATOM 31 N LIG 1 4.400 -0.960 -0.504 0.00 0.00 -0.253 NA ATOM 32 C LIG 1 5.306 -1.227 0.473 0.00 0.00 +0.062 A ATOM 33 C LIG 1 4.893 -1.452 1.785 0.00 0.00 +0.134 A ATOM 34 N LIG 1 3.599 -1.422 2.164 0.00 0.00 -0.260 NA ATOM 35 C LIG 1 2.707 -1.186 1.172 0.00 0.00 +0.134 A BRANCH 32 36 ATOM 36 C LIG 1 6.767 -1.301 0.098 0.00 0.00 +0.033 C ATOM 37 C LIG 1 7.017 -2.449 -0.887 0.00 0.00 +0.014 C ATOM 38 C LIG 1 7.255 0.028 -0.482 0.00 0.00 +0.014 C ENDBRANCH 32 36 ENDBRANCH 29 30 ENDBRANCH 10 29 TORSDOF 7