REMARK Name = BDB054120 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.056 -0.449 -0.420 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -0.800 -0.912 -0.100 0.00 0.00 -0.310 N ATOM 3 H LIG 1 -0.070 -0.244 0.126 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -2.913 -1.157 -0.948 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -0.322 -2.234 -0.502 0.00 0.00 +0.087 C ATOM 6 C LIG 1 0.886 -2.616 0.378 0.00 0.00 +0.106 C ATOM 7 N LIG 1 1.967 -1.619 0.228 0.00 0.00 -0.301 NA ATOM 8 C LIG 1 2.325 -1.381 -1.181 0.00 0.00 +0.084 C ATOM 9 C LIG 1 1.579 -2.250 -2.197 0.00 0.00 +0.017 C ATOM 10 C LIG 1 0.066 -2.239 -1.989 0.00 0.00 +0.025 C BRANCH 7 11 ATOM 11 C LIG 1 3.121 -1.946 1.079 0.00 0.00 +0.085 C BRANCH 11 12 ATOM 12 C LIG 1 3.841 -0.701 1.621 0.00 0.00 +0.020 C BRANCH 12 13 ATOM 13 C LIG 1 4.793 0.016 0.657 0.00 0.00 +0.036 C BRANCH 13 14 ATOM 14 C LIG 1 5.986 -0.800 0.215 0.00 0.00 -0.047 A ATOM 15 C LIG 1 6.860 -1.373 1.151 0.00 0.00 +0.003 A ATOM 16 C LIG 1 7.966 -2.114 0.732 0.00 0.00 +0.000 A ATOM 17 C LIG 1 8.219 -2.283 -0.627 0.00 0.00 +0.000 A ATOM 18 C LIG 1 7.371 -1.705 -1.568 0.00 0.00 +0.000 A ATOM 19 C LIG 1 6.264 -0.962 -1.150 0.00 0.00 +0.003 A ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 7 11 ENDBRANCH 2 5 BRANCH 1 20 ATOM 20 C LIG 1 -2.317 1.020 -0.015 0.00 0.00 +0.162 C BRANCH 20 21 ATOM 21 C LIG 1 -2.776 1.190 1.452 0.00 0.00 +0.018 C ATOM 22 C LIG 1 -1.630 0.948 2.451 0.00 0.00 +0.006 C ATOM 23 C LIG 1 -2.076 1.206 3.889 0.00 0.00 +0.000 C ATOM 24 C LIG 1 -3.298 0.368 4.255 0.00 0.00 +0.000 C ATOM 25 C LIG 1 -4.440 0.579 3.266 0.00 0.00 +0.000 C ATOM 26 C LIG 1 -3.995 0.326 1.825 0.00 0.00 +0.006 C ENDBRANCH 20 21 BRANCH 20 28 ATOM 27 C LIG 1 -2.943 2.152 -2.127 0.00 0.00 +0.230 C ATOM 28 N LIG 1 -3.310 1.558 -0.937 0.00 0.00 -0.302 N ATOM 29 H LIG 1 -4.226 1.115 -0.964 0.00 0.00 +0.150 HD ATOM 30 O LIG 1 -1.788 2.481 -2.383 0.00 0.00 -0.274 OA BRANCH 27 31 ATOM 31 C LIG 1 -4.109 2.283 -3.137 0.00 0.00 +0.137 C ATOM 32 C LIG 1 -3.806 3.309 -4.225 0.00 0.00 +0.034 C BRANCH 31 34 ATOM 33 C LIG 1 -5.540 3.803 -1.826 0.00 0.00 +0.101 C ATOM 34 N LIG 1 -5.412 2.491 -2.453 0.00 0.00 -0.309 NA ATOM 35 H LIG 1 -6.155 2.391 -3.144 0.00 0.00 +0.122 HD ENDBRANCH 31 34 ENDBRANCH 27 31 ENDBRANCH 20 28 ENDBRANCH 1 20 TORSDOF 10