REMARK Name = BDB025234 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.662 -1.826 -1.655 0.00 0.00 +0.407 C ATOM 2 N LIG 1 -4.134 -0.854 -0.787 0.00 0.00 -0.234 N ATOM 3 C LIG 1 -4.989 0.271 -0.329 0.00 0.00 +0.082 C ATOM 4 C LIG 1 -6.091 -0.218 0.628 0.00 0.00 +0.028 C ATOM 5 C LIG 1 -4.239 1.407 0.383 0.00 0.00 +0.027 C ATOM 6 C LIG 1 -2.911 1.671 -0.287 0.00 0.00 +0.041 C ATOM 7 C LIG 1 -2.106 0.406 -0.194 0.00 0.00 +0.002 A ATOM 8 C LIG 1 -0.729 0.423 0.110 0.00 0.00 +0.096 A ATOM 9 N LIG 1 0.080 1.494 0.374 0.00 0.00 -0.211 NA ATOM 10 C LIG 1 1.291 1.004 0.598 0.00 0.00 +0.258 A ATOM 11 N LIG 1 1.283 -0.376 0.511 0.00 0.00 -0.306 N ATOM 12 C LIG 1 -0.006 -0.760 0.167 0.00 0.00 +0.071 A ATOM 13 C LIG 1 -0.597 -1.999 -0.093 0.00 0.00 +0.030 A ATOM 14 C LIG 1 -1.964 -2.007 -0.404 0.00 0.00 +0.026 A ATOM 15 C LIG 1 -2.731 -0.833 -0.460 0.00 0.00 +0.045 A ATOM 16 O LIG 1 -4.063 -2.791 -2.118 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 2.376 -1.326 0.706 0.00 0.00 +0.091 C ATOM 18 C LIG 1 3.183 -1.168 1.999 0.00 0.00 +0.026 C ATOM 19 C LIG 1 4.088 -2.381 2.229 0.00 0.00 +0.017 C ATOM 20 C LIG 1 4.849 -2.827 0.968 0.00 0.00 +0.098 C ATOM 21 C LIG 1 4.717 -1.848 -0.204 0.00 0.00 +0.017 C ATOM 22 C LIG 1 3.268 -1.475 -0.537 0.00 0.00 +0.026 C BRANCH 20 23 ATOM 23 C LIG 1 4.384 -4.207 0.526 0.00 0.00 +0.308 C ATOM 24 O LIG 1 3.211 -4.515 0.372 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 5.390 -5.075 0.289 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 6.287 -4.716 0.433 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 20 23 ENDBRANCH 11 17 BRANCH 10 27 ATOM 27 S LIG 1 2.681 2.041 0.970 0.00 0.00 +0.058 S ATOM 28 O LIG 1 3.750 1.595 0.095 0.00 0.00 -0.161 OA ATOM 29 O LIG 1 2.826 1.996 2.413 0.00 0.00 -0.161 OA BRANCH 27 30 ATOM 30 C LIG 1 2.236 3.692 0.508 0.00 0.00 +0.097 A ATOM 31 C LIG 1 1.484 4.473 1.393 0.00 0.00 +0.027 A ATOM 32 C LIG 1 1.170 5.788 1.050 0.00 0.00 +0.002 A ATOM 33 C LIG 1 1.613 6.319 -0.164 0.00 0.00 +0.000 A ATOM 34 C LIG 1 2.366 5.537 -1.043 0.00 0.00 +0.002 A ATOM 35 C LIG 1 2.685 4.220 -0.708 0.00 0.00 +0.027 A ENDBRANCH 27 30 ENDBRANCH 10 27 BRANCH 1 37 ATOM 36 C LIG 1 -6.545 -2.515 -2.889 0.00 0.00 +0.282 C ATOM 37 O LIG 1 -5.962 -1.566 -1.994 0.00 0.00 -0.453 OA ENDBRANCH 1 37 TORSDOF 6