REMARK Name = BDB054550 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.686 1.931 4.112 0.00 0.00 +0.067 C ATOM 2 C LIG 1 -0.676 1.780 2.618 0.00 0.00 +0.057 A ATOM 3 N LIG 1 0.577 1.615 2.050 0.00 0.00 -0.232 NA ATOM 4 C LIG 1 0.699 1.470 0.752 0.00 0.00 +0.167 A ATOM 5 C LIG 1 -0.508 1.492 -0.063 0.00 0.00 +0.179 A ATOM 6 N LIG 1 -1.736 1.659 0.526 0.00 0.00 -0.295 N ATOM 7 C LIG 1 -2.662 1.638 -0.494 0.00 0.00 +0.076 A ATOM 8 C LIG 1 -1.913 1.451 -1.644 0.00 0.00 +0.140 A ATOM 9 N LIG 1 -0.570 1.364 -1.372 0.00 0.00 -0.232 NA ATOM 10 C LIG 1 -1.815 1.805 1.897 0.00 0.00 +0.116 A ENDROOT BRANCH 7 11 ATOM 11 C LIG 1 -4.205 1.782 -0.437 0.00 0.00 +0.038 A ATOM 12 C LIG 1 -5.034 1.740 -1.536 0.00 0.00 +0.118 A ATOM 13 N LIG 1 -6.303 1.895 -1.060 0.00 0.00 -0.262 N ATOM 14 N LIG 1 -6.356 2.050 0.279 0.00 0.00 -0.179 NA ATOM 15 C LIG 1 -5.074 1.975 0.653 0.00 0.00 +0.144 A BRANCH 13 16 ATOM 16 C LIG 1 -7.534 1.903 -1.826 0.00 0.00 +0.240 C BRANCH 16 17 ATOM 17 C LIG 1 -8.253 0.579 -1.744 0.00 0.00 +0.252 C ATOM 18 N LIG 1 -8.539 0.168 -0.449 0.00 0.00 -0.217 N ATOM 19 H LIG 1 -7.953 0.544 0.300 0.00 0.00 +0.175 HD ATOM 20 O LIG 1 -8.616 -0.011 -2.762 0.00 0.00 -0.272 OA BRANCH 18 21 ATOM 21 N LIG 1 -8.872 -1.168 -0.242 0.00 0.00 -0.168 N ATOM 22 N LIG 1 -8.155 -1.754 0.762 0.00 0.00 -0.174 NA ATOM 23 C LIG 1 -8.575 -2.919 1.141 0.00 0.00 +0.131 C ATOM 24 C LIG 1 -9.764 -3.625 0.624 0.00 0.00 +0.019 C ATOM 25 C LIG 1 -10.591 -2.885 -0.122 0.00 0.00 -0.003 C ATOM 26 C LIG 1 -10.297 -1.452 -0.450 0.00 0.00 +0.177 C ENDBRANCH 18 21 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 7 11 BRANCH 4 27 ATOM 27 N LIG 1 1.914 1.298 0.110 0.00 0.00 -0.290 N ATOM 28 H LIG 1 1.792 1.201 -0.896 0.00 0.00 +0.154 HD BRANCH 27 29 ATOM 29 C LIG 1 3.181 1.234 0.597 0.00 0.00 +0.091 A ATOM 30 S LIG 1 3.672 1.349 2.240 0.00 0.00 +0.027 S ATOM 31 N LIG 1 5.297 1.176 1.974 0.00 0.00 -0.212 NA ATOM 32 C LIG 1 5.505 1.024 0.666 0.00 0.00 +0.066 A ATOM 33 C LIG 1 4.329 1.058 -0.154 0.00 0.00 +0.057 A BRANCH 32 34 ATOM 34 C LIG 1 6.915 0.845 0.165 0.00 0.00 +0.140 C BRANCH 34 35 ATOM 35 N LIG 1 7.068 -0.429 -0.570 0.00 0.00 -0.296 NA ATOM 36 C LIG 1 8.351 -0.474 -1.293 0.00 0.00 +0.088 C ATOM 37 C LIG 1 9.438 -1.292 -0.582 0.00 0.00 +0.000 C ATOM 38 C LIG 1 10.765 -1.228 -1.336 0.00 0.00 +0.009 C ATOM 39 C LIG 1 8.983 -2.749 -0.403 0.00 0.00 +0.006 C ATOM 40 C LIG 1 7.468 -2.867 -0.240 0.00 0.00 +0.016 C ATOM 41 C LIG 1 6.863 -1.585 0.326 0.00 0.00 +0.085 C ENDBRANCH 34 35 ENDBRANCH 32 34 ENDBRANCH 27 29 ENDBRANCH 4 27 TORSDOF 8