REMARK Name = BDB061107 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.042 -0.688 0.379 0.00 0.00 +0.001 A ATOM 2 C LIG 1 -0.625 -0.485 1.710 0.00 0.00 +0.020 A ATOM 3 C LIG 1 0.745 -0.482 2.048 0.00 0.00 +0.000 A ATOM 4 C LIG 1 1.454 -0.306 3.268 0.00 0.00 +0.027 A ATOM 5 C LIG 1 2.797 -0.403 2.989 0.00 0.00 +0.087 A ATOM 6 N LIG 1 2.933 -0.628 1.643 0.00 0.00 -0.347 N ATOM 7 C LIG 1 1.692 -0.680 1.041 0.00 0.00 +0.049 A ATOM 8 C LIG 1 1.317 -0.877 -0.294 0.00 0.00 +0.027 A ATOM 9 C LIG 1 -0.051 -0.875 -0.599 0.00 0.00 +0.012 A ENDROOT BRANCH 1 14 ATOM 10 C LIG 1 -4.770 -1.197 0.393 0.00 0.00 +0.124 A ATOM 11 N LIG 1 -5.097 -0.665 -0.788 0.00 0.00 -0.197 NA ATOM 12 C LIG 1 -4.075 -0.174 -1.507 0.00 0.00 +0.272 A ATOM 13 N LIG 1 -2.770 -0.150 -1.184 0.00 0.00 -0.212 NA ATOM 14 C LIG 1 -2.472 -0.698 0.010 0.00 0.00 +0.078 A ATOM 15 C LIG 1 -3.454 -1.241 0.827 0.00 0.00 +0.072 A BRANCH 12 16 ATOM 16 S LIG 1 -4.516 0.569 -3.066 0.00 0.00 +0.029 S ATOM 17 O LIG 1 -5.400 1.694 -2.805 0.00 0.00 -0.167 OA ATOM 18 O LIG 1 -4.901 -0.489 -3.987 0.00 0.00 -0.167 OA ATOM 19 C LIG 1 -2.994 1.249 -3.671 0.00 0.00 +0.204 C ENDBRANCH 12 16 BRANCH 10 20 ATOM 20 N LIG 1 -5.754 -1.781 1.209 0.00 0.00 -0.329 N ATOM 21 H LIG 1 -5.677 -1.413 2.153 0.00 0.00 +0.147 HD BRANCH 20 23 ATOM 22 C LIG 1 -8.070 -2.378 1.649 0.00 0.00 +0.024 C ATOM 23 C LIG 1 -7.119 -1.674 0.694 0.00 0.00 +0.099 C ENDBRANCH 20 23 ENDBRANCH 10 20 ENDBRANCH 1 14 BRANCH 6 24 ATOM 24 C LIG 1 4.212 -0.794 0.969 0.00 0.00 +0.123 C BRANCH 24 25 ATOM 25 C LIG 1 4.722 0.518 0.376 0.00 0.00 +0.037 C BRANCH 25 26 ATOM 26 C LIG 1 6.067 0.301 -0.326 0.00 0.00 +0.085 C BRANCH 26 27 ATOM 27 N LIG 1 6.684 1.479 -0.949 0.00 0.00 -0.308 NA ATOM 28 C LIG 1 7.040 2.515 0.016 0.00 0.00 +0.104 C ATOM 29 C LIG 1 5.886 2.032 -2.040 0.00 0.00 +0.104 C ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 6 24 TORSDOF 8