REMARK Name = BDB025121 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.245 0.363 -1.678 0.00 0.00 +0.407 C ATOM 2 N LIG 1 3.986 0.991 -1.682 0.00 0.00 -0.234 N ATOM 3 C LIG 1 3.843 2.290 -2.371 0.00 0.00 +0.082 C ATOM 4 C LIG 1 3.547 2.090 -3.863 0.00 0.00 +0.028 C ATOM 5 C LIG 1 2.828 3.197 -1.683 0.00 0.00 +0.027 C ATOM 6 C LIG 1 1.473 2.532 -1.629 0.00 0.00 +0.041 C ATOM 7 C LIG 1 1.575 1.135 -1.084 0.00 0.00 +0.002 A ATOM 8 C LIG 1 0.415 0.526 -0.549 0.00 0.00 +0.096 A ATOM 9 N LIG 1 -0.857 1.040 -0.456 0.00 0.00 -0.213 NA ATOM 10 C LIG 1 -1.576 0.099 0.101 0.00 0.00 +0.216 A ATOM 11 N LIG 1 -0.817 -1.008 0.403 0.00 0.00 -0.308 N ATOM 12 C LIG 1 0.464 -0.766 -0.038 0.00 0.00 +0.071 A ATOM 13 C LIG 1 1.635 -1.516 -0.052 0.00 0.00 +0.030 A ATOM 14 C LIG 1 2.778 -0.912 -0.599 0.00 0.00 +0.026 A ATOM 15 C LIG 1 2.789 0.396 -1.115 0.00 0.00 +0.045 A ATOM 16 O LIG 1 5.551 -0.675 -1.102 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 -1.333 -2.219 1.019 0.00 0.00 +0.091 C ATOM 18 C LIG 1 -1.390 -3.394 0.033 0.00 0.00 +0.040 C ATOM 19 C LIG 1 -2.281 -4.515 0.599 0.00 0.00 +0.100 C ATOM 20 C LIG 1 -2.113 -4.691 2.119 0.00 0.00 +0.015 C ATOM 21 C LIG 1 -0.796 -4.116 2.639 0.00 0.00 +0.003 C ATOM 22 C LIG 1 -0.652 -2.619 2.340 0.00 0.00 +0.025 C BRANCH 19 23 ATOM 23 C LIG 1 -3.739 -4.218 0.272 0.00 0.00 +0.308 C ATOM 24 O LIG 1 -4.162 -3.115 -0.044 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 -4.539 -5.301 0.375 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 -4.081 -6.120 0.643 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 19 23 ENDBRANCH 11 17 BRANCH 1 28 ATOM 27 C LIG 1 7.473 0.469 -2.443 0.00 0.00 +0.282 C ATOM 28 O LIG 1 6.171 1.056 -2.413 0.00 0.00 -0.453 OA ENDBRANCH 1 28 BRANCH 10 29 ATOM 29 N LIG 1 -3.003 0.268 0.294 0.00 0.00 -0.185 N ATOM 30 H LIG 1 -3.601 -0.528 0.059 0.00 0.00 +0.177 HD BRANCH 29 31 ATOM 31 S LIG 1 -3.403 0.880 1.813 0.00 0.00 +0.075 S ATOM 32 O LIG 1 -2.280 0.764 2.721 0.00 0.00 -0.150 OA ATOM 33 O LIG 1 -4.674 0.275 2.156 0.00 0.00 -0.150 OA BRANCH 31 34 ATOM 34 C LIG 1 -3.687 2.595 1.468 0.00 0.00 +0.109 A ATOM 35 C LIG 1 -2.592 3.453 1.327 0.00 0.00 +0.029 A ATOM 36 C LIG 1 -2.807 4.809 1.083 0.00 0.00 +0.002 A ATOM 37 C LIG 1 -4.110 5.303 0.991 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -5.200 4.445 1.142 0.00 0.00 +0.002 A ATOM 39 C LIG 1 -4.993 3.087 1.385 0.00 0.00 +0.029 A ENDBRANCH 31 34 ENDBRANCH 29 31 ENDBRANCH 10 29 TORSDOF 7