REMARK Name = BDB016089 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.171 -3.555 -1.316 0.00 0.00 +0.067 A ATOM 2 C LIG 1 0.040 -2.187 -1.082 0.00 0.00 +0.133 A ATOM 3 N LIG 1 1.068 -1.454 -0.608 0.00 0.00 -0.212 NA ATOM 4 C LIG 1 2.248 -2.062 -0.384 0.00 0.00 +0.162 A ATOM 5 N LIG 1 2.473 -3.368 -0.600 0.00 0.00 -0.235 NA ATOM 6 C LIG 1 1.426 -4.080 -1.063 0.00 0.00 +0.127 A ENDROOT BRANCH 1 10 ATOM 7 C LIG 1 -3.463 -7.196 -2.389 0.00 0.00 +0.075 C ATOM 8 C LIG 1 -2.577 -6.006 -2.330 0.00 0.00 +0.099 A ATOM 9 S LIG 1 -1.271 -5.934 -1.217 0.00 0.00 -0.051 S ATOM 10 C LIG 1 -0.919 -4.368 -1.842 0.00 0.00 +0.137 A ATOM 11 N LIG 1 -1.741 -3.987 -2.801 0.00 0.00 -0.141 NA ATOM 12 N LIG 1 -2.696 -4.939 -3.089 0.00 0.00 -0.146 NA ENDBRANCH 1 10 BRANCH 4 13 ATOM 13 C LIG 1 3.350 -1.235 0.147 0.00 0.00 +0.020 A ATOM 14 C LIG 1 3.152 0.124 0.469 0.00 0.00 +0.020 A ATOM 15 C LIG 1 4.180 0.933 0.979 0.00 0.00 -0.014 A ATOM 16 C LIG 1 5.445 0.367 1.171 0.00 0.00 +0.008 A ATOM 17 C LIG 1 5.673 -0.973 0.861 0.00 0.00 +0.001 A ATOM 18 C LIG 1 4.637 -1.763 0.356 0.00 0.00 +0.011 A BRANCH 15 19 ATOM 19 C LIG 1 3.912 2.323 1.306 0.00 0.00 +0.020 A ATOM 20 C LIG 1 4.835 3.349 1.270 0.00 0.00 +0.116 A ATOM 21 N LIG 1 4.164 4.483 1.625 0.00 0.00 -0.274 N ATOM 22 C LIG 1 4.706 5.816 1.728 0.00 0.00 +0.172 C ATOM 23 N LIG 1 2.861 4.276 1.888 0.00 0.00 -0.179 NA ATOM 24 C LIG 1 2.712 2.963 1.696 0.00 0.00 +0.142 A ENDBRANCH 15 19 ENDBRANCH 4 13 BRANCH 2 25 ATOM 25 N LIG 1 -1.216 -1.561 -1.231 0.00 0.00 -0.326 N ATOM 26 H LIG 1 -1.667 -1.918 -2.078 0.00 0.00 +0.148 HD BRANCH 25 27 ATOM 27 C LIG 1 -1.251 -0.089 -1.154 0.00 0.00 +0.073 C ATOM 28 C LIG 1 -1.299 0.358 0.319 0.00 0.00 +0.039 C ATOM 29 C LIG 1 -2.694 0.479 0.928 0.00 0.00 +0.111 C ATOM 30 N LIG 1 -3.562 1.514 0.306 0.00 0.00 -0.181 NA ATOM 31 C LIG 1 -2.934 2.506 -0.581 0.00 0.00 +0.109 C ATOM 32 C LIG 1 -2.689 1.909 -1.966 0.00 0.00 +0.019 C ATOM 33 C LIG 1 -2.428 0.403 -2.015 0.00 0.00 +0.023 C BRANCH 30 34 ATOM 34 S LIG 1 -4.954 1.963 1.157 0.00 0.00 +0.029 S ATOM 35 O LIG 1 -5.448 0.799 1.862 0.00 0.00 -0.158 OA ATOM 36 O LIG 1 -5.806 2.716 0.262 0.00 0.00 -0.158 OA ATOM 37 C LIG 1 -4.301 3.098 2.366 0.00 0.00 +0.215 C ENDBRANCH 30 34 ENDBRANCH 25 27 ENDBRANCH 2 25 TORSDOF 6