REMARK Name = BDB062702 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.039 0.563 -1.181 0.00 0.00 -0.293 N ATOM 2 C LIG 1 0.993 1.381 -1.603 0.00 0.00 +0.247 C ATOM 3 O LIG 1 1.124 2.272 -2.437 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -0.348 1.144 -0.986 0.00 0.00 +0.041 A ATOM 5 C LIG 1 -1.448 1.847 -1.496 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -2.722 1.679 -0.944 0.00 0.00 -0.026 A ATOM 7 C LIG 1 -2.874 0.798 0.137 0.00 0.00 +0.014 A ATOM 8 C LIG 1 -1.782 0.090 0.677 0.00 0.00 -0.012 A ATOM 9 C LIG 1 -0.507 0.252 0.092 0.00 0.00 -0.026 A ATOM 10 C LIG 1 0.713 -0.462 0.623 0.00 0.00 +0.055 C ATOM 11 C LIG 1 1.729 -0.682 -0.491 0.00 0.00 +0.113 C ENDROOT BRANCH 8 12 ATOM 12 C LIG 1 -2.020 -0.803 1.820 0.00 0.00 +0.004 A ATOM 13 C LIG 1 -1.834 -0.408 3.154 0.00 0.00 +0.046 A ATOM 14 C LIG 1 -1.385 0.981 3.510 0.00 0.00 +0.066 C ATOM 15 N LIG 1 -2.055 -1.239 4.206 0.00 0.00 -0.259 NA ATOM 16 C LIG 1 -2.483 -2.492 3.939 0.00 0.00 +0.114 A ATOM 17 C LIG 1 -2.697 -2.984 2.661 0.00 0.00 -0.032 A ATOM 18 C LIG 1 -3.215 -4.369 2.439 0.00 0.00 +0.045 C ATOM 19 C LIG 1 -2.472 -2.113 1.594 0.00 0.00 +0.015 A ENDBRANCH 8 12 BRANCH 1 20 ATOM 20 C LIG 1 3.330 0.684 -1.853 0.00 0.00 +0.143 C BRANCH 20 25 ATOM 21 C LIG 1 5.674 1.432 1.064 0.00 0.00 +0.124 A ATOM 22 C LIG 1 6.660 0.466 0.873 0.00 0.00 +0.091 A ATOM 23 C LIG 1 6.585 -0.430 -0.200 0.00 0.00 +0.124 A ATOM 24 C LIG 1 5.507 -0.361 -1.085 0.00 0.00 +0.051 A ATOM 25 C LIG 1 4.500 0.598 -0.901 0.00 0.00 -0.023 A ATOM 26 C LIG 1 4.602 1.495 0.173 0.00 0.00 +0.051 A BRANCH 21 28 ATOM 27 C LIG 1 6.719 2.348 2.993 0.00 0.00 +0.277 C ATOM 28 O LIG 1 5.638 2.361 2.068 0.00 0.00 -0.495 OA ENDBRANCH 21 28 BRANCH 23 29 ATOM 29 O LIG 1 7.622 -1.321 -0.268 0.00 0.00 -0.495 OA ATOM 30 C LIG 1 7.627 -2.227 -1.364 0.00 0.00 +0.277 C ENDBRANCH 23 29 ENDBRANCH 20 25 ENDBRANCH 1 20 BRANCH 6 31 ATOM 31 C LIG 1 -3.912 2.418 -1.514 0.00 0.00 +0.159 C BRANCH 31 32 ATOM 32 N LIG 1 -4.762 1.528 -2.275 0.00 0.00 -0.313 N ATOM 33 C LIG 1 -5.928 0.908 -1.808 0.00 0.00 +0.204 A ATOM 34 N LIG 1 -6.537 1.030 -0.684 0.00 0.00 -0.268 NA ATOM 35 H LIG 1 -6.046 1.698 -0.092 0.00 0.00 +0.190 HD ATOM 36 N LIG 1 -6.328 0.091 -2.870 0.00 0.00 -0.320 N ATOM 37 C LIG 1 -7.557 -0.661 -2.864 0.00 0.00 +0.152 C ATOM 38 C LIG 1 -5.458 0.237 -3.937 0.00 0.00 +0.106 A ATOM 39 C LIG 1 -4.499 1.099 -3.574 0.00 0.00 +0.107 A ENDBRANCH 31 32 ENDBRANCH 6 31 TORSDOF 7