REMARK Name = BDB052731 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.748 1.198 0.830 0.00 0.00 +0.077 A ATOM 2 S LIG 1 2.926 2.173 2.078 0.00 0.00 -0.079 S ATOM 3 C LIG 1 1.495 1.295 1.589 0.00 0.00 +0.079 A ATOM 4 C LIG 1 1.558 0.336 0.576 0.00 0.00 +0.102 A ATOM 5 N LIG 1 0.478 -0.328 0.207 0.00 0.00 -0.172 NA ATOM 6 N LIG 1 -0.445 0.229 1.073 0.00 0.00 -0.262 N ATOM 7 H LIG 1 -1.402 -0.111 1.052 0.00 0.00 +0.190 HD ATOM 8 C LIG 1 0.160 1.199 1.879 0.00 0.00 +0.135 A ATOM 9 C LIG 1 2.904 0.301 0.136 0.00 0.00 +0.051 A ENDROOT BRANCH 1 12 ATOM 10 N LIG 1 5.843 0.481 -0.091 0.00 0.00 -0.304 N ATOM 11 H LIG 1 5.368 -0.371 -0.351 0.00 0.00 +0.150 HD ATOM 12 C LIG 1 5.181 1.435 0.655 0.00 0.00 +0.251 C ATOM 13 O LIG 1 5.782 2.394 1.133 0.00 0.00 -0.270 OA BRANCH 10 15 ATOM 14 C LIG 1 7.638 1.594 -1.369 0.00 0.00 +0.033 C ATOM 15 C LIG 1 7.278 0.539 -0.318 0.00 0.00 +0.100 C BRANCH 15 16 ATOM 16 C LIG 1 7.783 -0.845 -0.690 0.00 0.00 -0.027 A ATOM 17 C LIG 1 8.501 -1.599 0.251 0.00 0.00 +0.005 A ATOM 18 C LIG 1 8.952 -2.883 -0.058 0.00 0.00 +0.000 A ATOM 19 C LIG 1 8.686 -3.435 -1.308 0.00 0.00 +0.000 A ATOM 20 C LIG 1 7.965 -2.705 -2.250 0.00 0.00 +0.000 A ATOM 21 C LIG 1 7.512 -1.420 -1.943 0.00 0.00 +0.005 A ENDBRANCH 15 16 ENDBRANCH 10 15 ENDBRANCH 1 12 BRANCH 8 22 ATOM 22 N LIG 1 -0.439 1.952 2.876 0.00 0.00 -0.266 N ATOM 23 H LIG 1 0.180 2.474 3.493 0.00 0.00 +0.157 HD ATOM 24 C LIG 1 -1.758 2.004 3.266 0.00 0.00 +0.249 C ATOM 25 O LIG 1 -2.072 2.502 4.344 0.00 0.00 -0.270 OA BRANCH 24 26 ATOM 26 C LIG 1 -2.829 1.506 2.388 0.00 0.00 +0.037 A ATOM 27 C LIG 1 -3.016 2.050 1.119 0.00 0.00 +0.015 A ATOM 28 C LIG 1 -4.029 1.544 0.295 0.00 0.00 +0.024 A ATOM 29 C LIG 1 -4.886 0.510 0.713 0.00 0.00 +0.030 A ATOM 30 C LIG 1 -4.683 0.009 2.011 0.00 0.00 +0.024 A ATOM 31 C LIG 1 -3.676 0.503 2.849 0.00 0.00 +0.015 A BRANCH 29 32 ATOM 32 N LIG 1 -5.871 0.007 -0.119 0.00 0.00 -0.327 N ATOM 33 C LIG 1 -6.441 0.820 -1.211 0.00 0.00 +0.120 C ATOM 34 C LIG 1 -7.916 0.442 -1.489 0.00 0.00 +0.103 C ATOM 35 N LIG 1 -8.175 -0.985 -1.772 0.00 0.00 -0.302 NA ATOM 36 C LIG 1 -8.273 -1.247 -3.205 0.00 0.00 +0.105 C ATOM 37 C LIG 1 -7.148 -1.851 -1.154 0.00 0.00 +0.103 C ATOM 38 C LIG 1 -6.539 -1.279 0.147 0.00 0.00 +0.120 C ENDBRANCH 29 32 ENDBRANCH 24 26 ENDBRANCH 8 22 TORSDOF 6