REMARK Name = BDB000046 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.353 0.763 1.444 0.00 0.00 +0.044 A ATOM 2 C LIG 1 1.014 0.601 1.255 0.00 0.00 +0.071 A ATOM 3 C LIG 1 1.752 0.093 0.099 0.00 0.00 +0.256 C ATOM 4 N LIG 1 3.083 0.174 0.405 0.00 0.00 -0.222 N ATOM 5 C LIG 1 3.272 0.613 1.686 0.00 0.00 +0.255 C ATOM 6 O LIG 1 4.307 0.727 2.314 0.00 0.00 -0.270 OA ATOM 7 O LIG 1 1.227 -0.319 -0.919 0.00 0.00 -0.269 OA ATOM 8 C LIG 1 1.949 0.917 2.226 0.00 0.00 +0.051 A ATOM 9 C LIG 1 1.587 1.412 3.461 0.00 0.00 +0.014 A ATOM 10 C LIG 1 0.222 1.583 3.695 0.00 0.00 +0.003 A ATOM 11 C LIG 1 -0.731 1.264 2.700 0.00 0.00 +0.024 A ENDROOT BRANCH 4 12 ATOM 12 C LIG 1 4.121 -0.384 -0.449 0.00 0.00 +0.171 C ATOM 13 C LIG 1 4.494 -1.782 0.056 0.00 0.00 +0.240 C ATOM 14 O LIG 1 3.756 -2.480 0.749 0.00 0.00 -0.273 OA ATOM 15 N LIG 1 5.711 -2.264 -0.371 0.00 0.00 -0.255 N ATOM 16 H LIG 1 5.956 -3.191 -0.050 0.00 0.00 +0.158 HD ATOM 17 C LIG 1 6.693 -1.587 -1.051 0.00 0.00 +0.219 C ATOM 18 O LIG 1 7.767 -2.123 -1.311 0.00 0.00 -0.275 OA ATOM 19 C LIG 1 6.357 -0.187 -1.511 0.00 0.00 +0.098 C ATOM 20 C LIG 1 5.371 0.483 -0.566 0.00 0.00 +0.041 C ENDBRANCH 4 12 BRANCH 1 21 ATOM 21 N LIG 1 -1.261 0.461 0.421 0.00 0.00 -0.312 N ATOM 22 H LIG 1 -0.864 -0.120 -0.326 0.00 0.00 +0.152 HD BRANCH 21 26 ATOM 23 C LIG 1 -5.141 1.796 -0.340 0.00 0.00 +0.215 A ATOM 24 N LIG 1 -4.334 2.580 0.397 0.00 0.00 -0.219 NA ATOM 25 C LIG 1 -3.079 2.117 0.611 0.00 0.00 +0.138 A ATOM 26 C LIG 1 -2.567 0.908 0.134 0.00 0.00 +0.058 A ATOM 27 C LIG 1 -3.449 0.110 -0.629 0.00 0.00 +0.010 A ATOM 28 C LIG 1 -4.751 0.578 -0.867 0.00 0.00 +0.077 A BRANCH 27 29 ATOM 29 C LIG 1 -3.054 -1.200 -1.176 0.00 0.00 -0.016 A ATOM 30 C LIG 1 -2.913 -1.386 -2.560 0.00 0.00 +0.008 A ATOM 31 C LIG 1 -2.532 -2.625 -3.080 0.00 0.00 +0.001 A ATOM 32 C LIG 1 -2.289 -3.696 -2.223 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -2.427 -3.530 -0.847 0.00 0.00 +0.001 A ATOM 34 C LIG 1 -2.808 -2.291 -0.328 0.00 0.00 +0.008 A ENDBRANCH 27 29 BRANCH 23 36 ATOM 35 C LIG 1 -6.764 3.453 -0.034 0.00 0.00 +0.279 C ATOM 36 O LIG 1 -6.436 2.191 -0.607 0.00 0.00 -0.480 OA ENDBRANCH 23 36 ENDBRANCH 21 26 ENDBRANCH 1 21 TORSDOF 5