REMARK Name = BDB058652 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.293 -1.388 0.328 0.00 0.00 +0.056 A ATOM 2 C LIG 1 -0.169 0.010 0.148 0.00 0.00 +0.053 A ATOM 3 C LIG 1 1.113 0.580 0.062 0.00 0.00 +0.054 A ATOM 4 C LIG 1 2.262 -0.228 0.154 0.00 0.00 +0.082 A ATOM 5 C LIG 1 2.107 -1.597 0.327 0.00 0.00 +0.043 A ATOM 6 S LIG 1 3.661 -2.322 0.402 0.00 0.00 -0.052 S ATOM 7 C LIG 1 4.423 -0.781 0.198 0.00 0.00 +0.162 A ATOM 8 N LIG 1 3.571 0.215 0.083 0.00 0.00 -0.225 NA ATOM 9 C LIG 1 0.842 -2.203 0.416 0.00 0.00 +0.042 A ENDROOT BRANCH 2 10 ATOM 10 N LIG 1 -1.345 0.794 0.018 0.00 0.00 -0.328 N ATOM 11 C LIG 1 -1.710 0.975 -1.401 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -2.862 1.970 -1.515 0.00 0.00 +0.024 C ATOM 13 C LIG 1 -2.470 3.361 -0.975 0.00 0.00 +0.017 C ATOM 14 C LIG 1 -1.340 3.275 0.065 0.00 0.00 +0.024 C ATOM 15 C LIG 1 -1.416 1.986 0.879 0.00 0.00 +0.105 C BRANCH 13 16 ATOM 16 C LIG 1 -2.072 4.322 -2.100 0.00 0.00 +0.159 C BRANCH 16 17 ATOM 17 O LIG 1 -3.171 4.547 -2.975 0.00 0.00 -0.395 OA ATOM 18 H LIG 1 -3.857 5.016 -2.470 0.00 0.00 +0.209 HD ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 2 10 BRANCH 7 19 ATOM 19 N LIG 1 5.774 -0.608 0.158 0.00 0.00 -0.305 N ATOM 20 C LIG 1 6.731 -1.702 0.335 0.00 0.00 +0.135 C ATOM 21 C LIG 1 8.132 -1.252 -0.112 0.00 0.00 +0.179 C ATOM 22 O LIG 1 8.632 -0.114 0.602 0.00 0.00 -0.377 OA ATOM 23 C LIG 1 7.600 0.781 1.044 0.00 0.00 +0.179 C ATOM 24 C LIG 1 6.329 0.750 0.180 0.00 0.00 +0.135 C ENDBRANCH 7 19 BRANCH 1 27 ATOM 25 O LIG 1 -1.308 -4.174 0.621 0.00 0.00 -0.270 OA ATOM 26 C LIG 1 -2.035 -3.187 0.577 0.00 0.00 +0.253 C ATOM 27 N LIG 1 -1.612 -1.885 0.432 0.00 0.00 -0.280 N ATOM 28 H LIG 1 -2.326 -1.154 0.401 0.00 0.00 +0.155 HD BRANCH 26 29 ATOM 29 C LIG 1 -3.477 -3.346 0.672 0.00 0.00 +0.101 A ATOM 30 C LIG 1 -4.470 -2.384 0.662 0.00 0.00 +0.168 A ATOM 31 N LIG 1 -5.684 -3.073 0.788 0.00 0.00 -0.221 N ATOM 32 C LIG 1 -6.890 -2.381 0.818 0.00 0.00 +0.116 A ATOM 33 C LIG 1 -6.907 -1.044 0.728 0.00 0.00 +0.039 A ATOM 34 C LIG 1 -5.570 -0.404 0.598 0.00 0.00 +0.114 A ATOM 35 N LIG 1 -5.502 -4.410 0.870 0.00 0.00 -0.173 NA ATOM 36 N LIG 1 -4.423 -1.016 0.562 0.00 0.00 -0.235 NA ATOM 37 C LIG 1 -4.179 -4.564 0.803 0.00 0.00 +0.150 A ENDBRANCH 26 29 ENDBRANCH 1 27 TORSDOF 6