REMARK Name = BDB054571 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.213 1.315 2.659 0.00 0.00 +0.067 C ATOM 2 C LIG 1 -0.275 1.436 1.163 0.00 0.00 +0.057 A ATOM 3 N LIG 1 -1.553 1.450 0.625 0.00 0.00 -0.232 NA ATOM 4 C LIG 1 -1.717 1.548 -0.675 0.00 0.00 +0.167 A ATOM 5 C LIG 1 -0.534 1.644 -1.520 0.00 0.00 +0.179 A ATOM 6 N LIG 1 0.717 1.623 -0.959 0.00 0.00 -0.295 N ATOM 7 C LIG 1 1.613 1.712 -2.003 0.00 0.00 +0.076 A ATOM 8 C LIG 1 0.821 1.784 -3.138 0.00 0.00 +0.140 A ATOM 9 N LIG 1 -0.516 1.745 -2.831 0.00 0.00 -0.232 NA ATOM 10 C LIG 1 0.842 1.516 0.413 0.00 0.00 +0.116 A ENDROOT BRANCH 7 11 ATOM 11 C LIG 1 3.163 1.720 -1.983 0.00 0.00 +0.038 A ATOM 12 C LIG 1 3.959 1.783 -3.105 0.00 0.00 +0.118 A ATOM 13 N LIG 1 5.249 1.744 -2.660 0.00 0.00 -0.262 N ATOM 14 N LIG 1 5.348 1.672 -1.313 0.00 0.00 -0.179 NA ATOM 15 C LIG 1 4.072 1.663 -0.909 0.00 0.00 +0.144 A BRANCH 13 16 ATOM 16 C LIG 1 6.458 1.746 -3.464 0.00 0.00 +0.239 C BRANCH 16 17 ATOM 17 C LIG 1 7.117 0.380 -3.496 0.00 0.00 +0.239 C ATOM 18 N LIG 1 7.334 -0.166 -2.240 0.00 0.00 -0.284 N ATOM 19 H LIG 1 6.927 0.357 -1.460 0.00 0.00 +0.155 HD ATOM 20 O LIG 1 7.450 -0.122 -4.568 0.00 0.00 -0.273 OA BRANCH 18 21 ATOM 21 C LIG 1 7.919 -1.407 -1.922 0.00 0.00 +0.039 A ATOM 22 C LIG 1 8.462 -2.283 -2.864 0.00 0.00 +0.061 A ATOM 23 C LIG 1 9.006 -3.499 -2.448 0.00 0.00 +0.128 A ATOM 24 F LIG 1 9.514 -4.339 -3.361 0.00 0.00 -0.205 F ATOM 25 C LIG 1 9.028 -3.862 -1.110 0.00 0.00 +0.076 A ATOM 26 C LIG 1 8.499 -2.984 -0.178 0.00 0.00 +0.128 A ATOM 27 F LIG 1 8.525 -3.306 1.123 0.00 0.00 -0.205 F ATOM 28 C LIG 1 7.944 -1.766 -0.568 0.00 0.00 +0.061 A ENDBRANCH 18 21 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 7 11 BRANCH 4 29 ATOM 29 N LIG 1 -2.960 1.561 -1.280 0.00 0.00 -0.290 N ATOM 30 H LIG 1 -2.898 1.646 -2.293 0.00 0.00 +0.154 HD BRANCH 29 31 ATOM 31 C LIG 1 -4.200 1.431 -0.748 0.00 0.00 +0.091 A ATOM 32 S LIG 1 -5.611 1.451 -1.730 0.00 0.00 +0.027 S ATOM 33 N LIG 1 -6.701 1.252 -0.506 0.00 0.00 -0.212 NA ATOM 34 C LIG 1 -6.041 1.136 0.649 0.00 0.00 +0.066 A ATOM 35 C LIG 1 -4.614 1.263 0.558 0.00 0.00 +0.057 A BRANCH 34 36 ATOM 36 C LIG 1 -6.816 0.934 1.928 0.00 0.00 +0.140 C BRANCH 36 37 ATOM 37 N LIG 1 -7.123 -0.493 2.163 0.00 0.00 -0.297 NA ATOM 38 C LIG 1 -5.933 -1.251 2.580 0.00 0.00 +0.085 C ATOM 39 C LIG 1 -6.256 -2.732 2.797 0.00 0.00 +0.015 C ATOM 40 C LIG 1 -7.389 -2.916 3.797 0.00 0.00 +0.002 C ATOM 41 C LIG 1 -8.591 -2.072 3.393 0.00 0.00 +0.015 C ATOM 42 C LIG 1 -8.195 -0.612 3.163 0.00 0.00 +0.085 C ENDBRANCH 36 37 ENDBRANCH 34 36 ENDBRANCH 29 31 ENDBRANCH 4 29 TORSDOF 8