REMARK Name = BDB054578 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.556 1.582 4.540 0.00 0.00 +0.067 C ATOM 2 C LIG 1 0.401 0.810 3.261 0.00 0.00 +0.057 A ATOM 3 N LIG 1 1.585 0.373 2.688 0.00 0.00 -0.232 NA ATOM 4 C LIG 1 1.562 -0.308 1.567 0.00 0.00 +0.167 A ATOM 5 C LIG 1 0.272 -0.590 0.954 0.00 0.00 +0.179 A ATOM 6 N LIG 1 -0.884 -0.146 1.543 0.00 0.00 -0.295 N ATOM 7 C LIG 1 -1.918 -0.568 0.736 0.00 0.00 +0.076 A ATOM 8 C LIG 1 -1.299 -1.242 -0.303 0.00 0.00 +0.140 A ATOM 9 N LIG 1 0.067 -1.258 -0.162 0.00 0.00 -0.232 NA ATOM 10 C LIG 1 -0.811 0.570 2.723 0.00 0.00 +0.116 A ENDROOT BRANCH 7 11 ATOM 11 C LIG 1 -3.447 -0.366 0.896 0.00 0.00 +0.038 A ATOM 12 C LIG 1 -4.393 -0.844 0.018 0.00 0.00 +0.118 A ATOM 13 N LIG 1 -5.605 -0.430 0.497 0.00 0.00 -0.262 N ATOM 14 N LIG 1 -5.510 0.236 1.667 0.00 0.00 -0.179 NA ATOM 15 C LIG 1 -4.193 0.292 1.890 0.00 0.00 +0.144 A BRANCH 13 16 ATOM 16 C LIG 1 -6.918 -0.749 -0.042 0.00 0.00 +0.239 C BRANCH 16 17 ATOM 17 C LIG 1 -7.236 0.033 -1.302 0.00 0.00 +0.237 C ATOM 18 N LIG 1 -8.574 0.305 -1.562 0.00 0.00 -0.296 N ATOM 19 C LIG 1 -9.708 -0.168 -0.761 0.00 0.00 +0.136 C ATOM 20 C LIG 1 -11.004 -0.173 -1.580 0.00 0.00 +0.179 C ATOM 21 O LIG 1 -11.342 1.109 -2.121 0.00 0.00 -0.377 OA ATOM 22 C LIG 1 -10.209 1.927 -2.451 0.00 0.00 +0.179 C ATOM 23 C LIG 1 -8.927 1.133 -2.719 0.00 0.00 +0.136 C ATOM 24 O LIG 1 -6.356 0.377 -2.094 0.00 0.00 -0.274 OA ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 7 11 BRANCH 4 25 ATOM 25 N LIG 1 2.701 -0.777 0.932 0.00 0.00 -0.290 N ATOM 26 H LIG 1 2.469 -1.276 0.075 0.00 0.00 +0.154 HD BRANCH 25 27 ATOM 27 C LIG 1 4.016 -0.669 1.258 0.00 0.00 +0.091 A ATOM 28 S LIG 1 4.687 0.124 2.626 0.00 0.00 +0.027 S ATOM 29 N LIG 1 6.274 -0.195 2.283 0.00 0.00 -0.212 NA ATOM 30 C LIG 1 6.337 -0.889 1.145 0.00 0.00 +0.066 A ATOM 31 C LIG 1 5.074 -1.186 0.533 0.00 0.00 +0.057 A BRANCH 30 32 ATOM 32 C LIG 1 7.685 -1.303 0.614 0.00 0.00 +0.140 C BRANCH 32 33 ATOM 33 N LIG 1 7.915 -0.769 -0.746 0.00 0.00 -0.297 NA ATOM 34 C LIG 1 9.091 -1.395 -1.371 0.00 0.00 +0.085 C ATOM 35 C LIG 1 10.354 -0.540 -1.308 0.00 0.00 +0.015 C ATOM 36 C LIG 1 10.152 0.803 -2.008 0.00 0.00 +0.002 C ATOM 37 C LIG 1 8.697 1.267 -1.959 0.00 0.00 +0.015 C ATOM 38 C LIG 1 7.979 0.706 -0.733 0.00 0.00 +0.085 C ENDBRANCH 32 33 ENDBRANCH 30 32 ENDBRANCH 25 27 ENDBRANCH 4 25 TORSDOF 7