REMARK Name = BDB054567 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.736 -1.926 -0.533 0.00 0.00 +0.076 A ATOM 2 N LIG 1 1.228 -0.727 -0.985 0.00 0.00 -0.295 N ATOM 3 C LIG 1 0.056 -0.523 -0.303 0.00 0.00 +0.179 A ATOM 4 C LIG 1 -0.741 0.670 -0.553 0.00 0.00 +0.167 A ATOM 5 N LIG 1 -0.302 1.538 -1.434 0.00 0.00 -0.232 NA ATOM 6 C LIG 1 0.891 1.311 -2.101 0.00 0.00 +0.057 A ATOM 7 C LIG 1 1.291 2.380 -3.078 0.00 0.00 +0.067 C ATOM 8 N LIG 1 -0.226 -1.485 0.551 0.00 0.00 -0.232 NA ATOM 9 C LIG 1 1.651 0.217 -1.900 0.00 0.00 +0.116 A ATOM 10 C LIG 1 0.820 -2.363 0.409 0.00 0.00 +0.140 A ENDROOT BRANCH 1 14 ATOM 11 N LIG 1 4.655 -4.144 -0.980 0.00 0.00 -0.262 N ATOM 12 N LIG 1 5.020 -3.237 -1.911 0.00 0.00 -0.179 NA ATOM 13 C LIG 1 4.028 -2.340 -1.880 0.00 0.00 +0.144 A ATOM 14 C LIG 1 3.035 -2.667 -0.938 0.00 0.00 +0.038 A ATOM 15 C LIG 1 3.462 -3.853 -0.383 0.00 0.00 +0.118 A BRANCH 11 16 ATOM 16 C LIG 1 5.564 -5.222 -0.639 0.00 0.00 +0.239 C BRANCH 16 19 ATOM 17 N LIG 1 7.275 -3.616 0.018 0.00 0.00 -0.310 N ATOM 18 H LIG 1 6.998 -3.133 -0.838 0.00 0.00 +0.149 HD ATOM 19 C LIG 1 6.592 -4.757 0.371 0.00 0.00 +0.235 C ATOM 20 O LIG 1 6.809 -5.378 1.409 0.00 0.00 -0.274 OA BRANCH 17 21 ATOM 21 C LIG 1 8.181 -2.935 0.912 0.00 0.00 +0.139 C BRANCH 21 24 ATOM 22 C LIG 1 6.619 0.544 0.960 0.00 0.00 +0.120 A ATOM 23 C LIG 1 6.794 -0.833 1.109 0.00 0.00 +0.050 A ATOM 24 C LIG 1 8.020 -1.442 0.777 0.00 0.00 -0.027 A ATOM 25 C LIG 1 9.071 -0.648 0.303 0.00 0.00 +0.005 A ATOM 26 C LIG 1 8.901 0.728 0.159 0.00 0.00 +0.004 A ATOM 27 C LIG 1 7.679 1.318 0.484 0.00 0.00 +0.045 A BRANCH 22 29 ATOM 28 C LIG 1 4.382 0.510 1.766 0.00 0.00 +0.277 C ATOM 29 O LIG 1 5.476 1.244 1.230 0.00 0.00 -0.495 OA ENDBRANCH 22 29 ENDBRANCH 21 24 ENDBRANCH 17 21 ENDBRANCH 16 19 ENDBRANCH 11 16 ENDBRANCH 1 14 BRANCH 4 30 ATOM 30 N LIG 1 -1.921 0.827 0.154 0.00 0.00 -0.290 N ATOM 31 H LIG 1 -2.080 0.047 0.790 0.00 0.00 +0.154 HD BRANCH 30 32 ATOM 32 C LIG 1 -2.865 1.803 0.115 0.00 0.00 +0.091 A ATOM 33 S LIG 1 -2.876 3.201 -0.885 0.00 0.00 +0.027 S ATOM 34 N LIG 1 -4.311 3.822 -0.344 0.00 0.00 -0.212 NA ATOM 35 C LIG 1 -4.810 3.006 0.586 0.00 0.00 +0.066 A ATOM 36 C LIG 1 -4.014 1.850 0.883 0.00 0.00 +0.057 A BRANCH 35 37 ATOM 37 C LIG 1 -6.121 3.356 1.239 0.00 0.00 +0.140 C BRANCH 37 38 ATOM 38 N LIG 1 -7.092 2.248 1.120 0.00 0.00 -0.296 NA ATOM 39 C LIG 1 -7.508 2.050 -0.285 0.00 0.00 +0.088 C ATOM 40 C LIG 1 -8.780 1.188 -0.463 0.00 0.00 +0.000 C ATOM 41 C LIG 1 -9.992 2.033 -0.868 0.00 0.00 +0.009 C ATOM 42 C LIG 1 -9.071 0.368 0.797 0.00 0.00 +0.006 C ATOM 43 C LIG 1 -9.139 1.237 2.053 0.00 0.00 +0.016 C ATOM 44 C LIG 1 -8.250 2.483 1.982 0.00 0.00 +0.085 C ENDBRANCH 37 38 ENDBRANCH 35 37 ENDBRANCH 30 32 ENDBRANCH 4 30 TORSDOF 10