REMARK Name = BDB022005 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.011 1.689 -1.428 0.00 0.00 +0.078 C ATOM 2 C LIG 1 1.117 1.180 -0.284 0.00 0.00 +0.032 C ATOM 3 C LIG 1 -0.312 1.703 -0.373 0.00 0.00 +0.109 C ATOM 4 N LIG 1 -0.935 1.377 -1.657 0.00 0.00 -0.297 N ATOM 5 C LIG 1 -2.287 1.074 -1.830 0.00 0.00 +0.252 C ATOM 6 O LIG 1 -2.739 0.655 -2.891 0.00 0.00 -0.270 OA ATOM 7 C LIG 1 -0.059 1.266 -2.822 0.00 0.00 +0.109 C ATOM 8 C LIG 1 1.196 2.116 -2.659 0.00 0.00 +0.032 C ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 -3.157 1.301 -0.694 0.00 0.00 +0.099 A ATOM 10 C LIG 1 -3.986 0.415 -0.020 0.00 0.00 +0.153 A ATOM 11 N LIG 1 -4.573 1.137 1.014 0.00 0.00 -0.215 N ATOM 12 N LIG 1 -4.391 2.476 0.827 0.00 0.00 -0.172 NA ATOM 13 C LIG 1 -3.493 2.556 -0.150 0.00 0.00 +0.150 A BRANCH 11 14 ATOM 14 C LIG 1 -5.150 0.707 2.248 0.00 0.00 +0.068 A ATOM 15 C LIG 1 -5.985 1.589 2.953 0.00 0.00 +0.028 A ATOM 16 C LIG 1 -6.547 1.206 4.173 0.00 0.00 +0.002 A ATOM 17 C LIG 1 -6.265 -0.049 4.707 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -5.412 -0.918 4.030 0.00 0.00 +0.002 A ATOM 19 C LIG 1 -4.847 -0.541 2.808 0.00 0.00 +0.028 A ENDBRANCH 11 14 BRANCH 10 20 ATOM 20 N LIG 1 -4.242 -0.924 -0.326 0.00 0.00 -0.307 N ATOM 21 C LIG 1 -5.415 -1.619 -0.080 0.00 0.00 +0.092 A ATOM 22 C LIG 1 -5.288 -2.916 -0.522 0.00 0.00 +0.019 A ATOM 23 C LIG 1 -4.006 -3.035 -1.089 0.00 0.00 +0.019 A ATOM 24 C LIG 1 -3.395 -1.805 -0.974 0.00 0.00 +0.092 A ENDBRANCH 10 20 ENDBRANCH 5 9 BRANCH 1 27 ATOM 25 N LIG 1 3.970 0.421 -0.775 0.00 0.00 -0.285 N ATOM 26 H LIG 1 3.900 1.029 0.031 0.00 0.00 +0.155 HD ATOM 27 C LIG 1 3.042 0.611 -1.786 0.00 0.00 +0.220 C ATOM 28 O LIG 1 2.994 0.004 -2.850 0.00 0.00 -0.275 OA BRANCH 25 31 ATOM 29 C LIG 1 6.938 -1.383 0.506 0.00 0.00 +0.009 A ATOM 30 C LIG 1 5.861 -0.494 0.387 0.00 0.00 +0.038 A ATOM 31 C LIG 1 5.029 -0.512 -0.742 0.00 0.00 +0.034 A ATOM 32 C LIG 1 5.282 -1.442 -1.750 0.00 0.00 +0.023 A ATOM 33 C LIG 1 6.344 -2.343 -1.631 0.00 0.00 +0.003 A ATOM 34 C LIG 1 7.166 -2.317 -0.504 0.00 0.00 +0.015 A BRANCH 29 36 ATOM 35 C LIG 1 9.603 -1.269 1.244 0.00 0.00 +0.090 C ATOM 36 S LIG 1 7.945 -1.310 1.979 0.00 0.00 -0.129 S ENDBRANCH 29 36 ENDBRANCH 25 31 ENDBRANCH 1 27 TORSDOF 6