REMARK Name = BDB027179 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 0.900 1.339 2.191 0.00 0.00 +0.059 S ATOM 2 O LIG 1 1.633 2.475 1.681 0.00 0.00 -0.153 OA ATOM 3 O LIG 1 0.460 1.265 3.566 0.00 0.00 -0.153 OA ENDROOT BRANCH 1 7 ATOM 4 C LIG 1 -2.736 0.554 -0.470 0.00 0.00 -0.045 A ATOM 5 C LIG 1 -2.566 -0.144 0.737 0.00 0.00 +0.006 A ATOM 6 C LIG 1 -1.456 0.096 1.550 0.00 0.00 +0.029 A ATOM 7 C LIG 1 -0.504 1.037 1.153 0.00 0.00 +0.105 A ATOM 8 C LIG 1 -0.661 1.751 -0.035 0.00 0.00 +0.029 A ATOM 9 C LIG 1 -1.772 1.505 -0.844 0.00 0.00 +0.006 A BRANCH 4 11 ATOM 10 C LIG 1 -5.248 0.675 -0.666 0.00 0.00 +0.012 C ATOM 11 C LIG 1 -3.938 0.309 -1.368 0.00 0.00 +0.013 C ATOM 12 C LIG 1 -3.976 -1.134 -1.877 0.00 0.00 +0.012 C ENDBRANCH 4 11 ENDBRANCH 1 7 BRANCH 1 13 ATOM 13 N LIG 1 1.825 -0.033 1.924 0.00 0.00 -0.185 NA ATOM 14 H LIG 1 2.107 -0.508 2.781 0.00 0.00 +0.148 HD BRANCH 13 15 ATOM 15 C LIG 1 2.671 -0.110 0.731 0.00 0.00 +0.096 C ATOM 16 C LIG 1 2.882 -1.562 0.279 0.00 0.00 +0.136 C ATOM 17 N LIG 1 4.246 -1.592 -0.324 0.00 0.00 -0.268 N ATOM 18 C LIG 1 4.887 -0.270 -0.102 0.00 0.00 +0.118 C ATOM 19 C LIG 1 4.086 0.357 1.027 0.00 0.00 +0.041 C BRANCH 17 20 ATOM 20 C LIG 1 4.641 -2.476 -1.247 0.00 0.00 +0.169 C ATOM 21 N LIG 1 4.974 -3.236 -2.053 0.00 0.00 -0.174 NA ENDBRANCH 17 20 ENDBRANCH 13 15 ENDBRANCH 1 13 TORSDOF 5