REMARK Name = BDB026485 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -0.716 1.414 -0.590 0.00 0.00 -0.252 OA ATOM 2 C LIG 1 -0.070 0.671 0.130 0.00 0.00 +0.305 C ATOM 3 N LIG 1 -0.277 -0.703 0.291 0.00 0.00 -0.281 N ATOM 4 C LIG 1 0.502 -1.197 1.407 0.00 0.00 +0.128 C ATOM 5 C LIG 1 1.595 -0.146 1.553 0.00 0.00 +0.128 C ATOM 6 N LIG 1 0.998 1.027 0.952 0.00 0.00 -0.280 N ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -1.480 -1.369 -0.182 0.00 0.00 +0.142 C BRANCH 7 8 ATOM 8 C LIG 1 -2.696 -1.135 0.728 0.00 0.00 +0.146 C BRANCH 8 9 ATOM 9 O LIG 1 -2.579 -1.945 1.912 0.00 0.00 -0.389 OA ATOM 10 H LIG 1 -3.497 -2.012 2.250 0.00 0.00 +0.210 HD ENDBRANCH 8 9 BRANCH 8 11 ATOM 11 C LIG 1 -4.005 -1.526 0.004 0.00 0.00 +0.117 C BRANCH 11 12 ATOM 12 N LIG 1 -5.175 -1.461 0.914 0.00 0.00 -0.295 NA ATOM 13 C LIG 1 -6.347 -2.139 0.320 0.00 0.00 +0.120 C ATOM 14 C LIG 1 -7.298 -1.232 -0.422 0.00 0.00 -0.030 A ATOM 15 C LIG 1 -7.635 -0.009 0.181 0.00 0.00 -0.042 A ATOM 16 C LIG 1 -8.578 0.833 -0.411 0.00 0.00 +0.004 A ATOM 17 C LIG 1 -9.174 0.461 -1.616 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -8.836 -0.750 -2.223 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -6.937 0.322 1.472 0.00 0.00 +0.051 C ATOM 20 C LIG 1 -7.905 -1.601 -1.625 0.00 0.00 +0.005 A ATOM 21 C LIG 1 -5.453 -0.063 1.335 0.00 0.00 +0.089 C ENDBRANCH 11 12 ENDBRANCH 8 11 ENDBRANCH 7 8 ENDBRANCH 3 7 BRANCH 6 22 ATOM 22 C LIG 1 1.648 2.317 0.908 0.00 0.00 +0.144 C BRANCH 22 23 ATOM 23 C LIG 1 2.815 2.344 -0.051 0.00 0.00 -0.028 A ATOM 24 C LIG 1 4.128 2.194 0.415 0.00 0.00 +0.033 A ATOM 25 C LIG 1 5.192 2.205 -0.493 0.00 0.00 +0.106 A ATOM 26 C LIG 1 4.968 2.375 -1.862 0.00 0.00 +0.028 A ATOM 27 C LIG 1 3.663 2.515 -2.328 0.00 0.00 +0.002 A ATOM 28 C LIG 1 2.594 2.494 -1.429 0.00 0.00 +0.005 A BRANCH 25 29 ATOM 29 S LIG 1 6.856 1.998 0.084 0.00 0.00 +0.061 S ATOM 30 O LIG 1 7.652 3.066 -0.481 0.00 0.00 -0.153 OA ATOM 31 O LIG 1 6.822 1.764 1.514 0.00 0.00 -0.153 OA BRANCH 29 32 ATOM 32 N LIG 1 7.323 0.542 -0.655 0.00 0.00 -0.177 NA ATOM 33 C LIG 1 8.772 0.216 -0.551 0.00 0.00 +0.109 C ATOM 34 C LIG 1 8.829 -1.215 -0.034 0.00 0.00 +0.018 C ATOM 35 C LIG 1 7.529 -1.813 -0.528 0.00 0.00 +0.018 C ATOM 36 C LIG 1 6.546 -0.674 -0.307 0.00 0.00 +0.109 C ENDBRANCH 29 32 ENDBRANCH 25 29 ENDBRANCH 22 23 ENDBRANCH 6 22 TORSDOF 9