REMARK Name = BDB031031 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.441 0.117 1.389 0.00 0.00 +0.221 A ATOM 2 N LIG 1 -1.742 0.133 1.041 0.00 0.00 -0.211 NA ATOM 3 C LIG 1 -2.660 0.460 1.990 0.00 0.00 +0.111 A ATOM 4 C LIG 1 -2.280 0.741 3.288 0.00 0.00 +0.167 A ATOM 5 F LIG 1 -3.153 1.042 4.258 0.00 0.00 -0.202 F ATOM 6 C LIG 1 -0.939 0.671 3.559 0.00 0.00 +0.155 A ATOM 7 N LIG 1 -0.011 0.356 2.637 0.00 0.00 -0.220 NA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 -4.065 0.477 1.524 0.00 0.00 +0.005 A ATOM 9 C LIG 1 -4.488 -0.424 0.523 0.00 0.00 +0.027 A ATOM 10 C LIG 1 -5.823 -0.402 0.080 0.00 0.00 +0.041 A ATOM 11 C LIG 1 -6.755 0.493 0.596 0.00 0.00 +0.080 A ATOM 12 N LIG 1 -8.027 0.399 0.063 0.00 0.00 -0.225 NA ATOM 13 C LIG 1 -8.076 -0.553 -0.838 0.00 0.00 +0.159 A ATOM 14 C LIG 1 -6.338 1.399 1.588 0.00 0.00 +0.029 A ATOM 15 S LIG 1 -6.592 -1.380 -1.107 0.00 0.00 -0.052 S ATOM 16 C LIG 1 -5.008 1.382 2.035 0.00 0.00 +0.012 A BRANCH 13 17 ATOM 17 N LIG 1 -9.178 -0.904 -1.545 0.00 0.00 -0.321 N ATOM 18 H LIG 1 -9.005 -1.436 -2.390 0.00 0.00 +0.148 HD BRANCH 17 19 ATOM 19 C LIG 1 -10.308 0.009 -1.590 0.00 0.00 +0.072 C ATOM 20 C LIG 1 -11.293 -0.414 -2.687 0.00 0.00 +0.022 C ATOM 21 C LIG 1 -12.647 0.020 -2.154 0.00 0.00 +0.002 C ATOM 22 C LIG 1 -12.561 -0.354 -0.685 0.00 0.00 +0.002 C ATOM 23 C LIG 1 -11.127 -0.017 -0.287 0.00 0.00 +0.022 C ENDBRANCH 17 19 ENDBRANCH 13 17 ENDBRANCH 3 8 BRANCH 1 24 ATOM 24 N LIG 1 0.438 -0.246 0.372 0.00 0.00 -0.268 N ATOM 25 H LIG 1 -0.099 -0.293 -0.482 0.00 0.00 +0.156 HD BRANCH 24 29 ATOM 26 C LIG 1 4.299 1.194 -0.347 0.00 0.00 -0.015 A ATOM 27 C LIG 1 3.459 1.740 0.613 0.00 0.00 +0.117 A ATOM 28 N LIG 1 2.204 1.303 0.870 0.00 0.00 -0.240 NA ATOM 29 C LIG 1 1.728 0.265 0.153 0.00 0.00 +0.125 A ATOM 30 C LIG 1 2.503 -0.337 -0.839 0.00 0.00 +0.044 A ATOM 31 C LIG 1 3.790 0.133 -1.094 0.00 0.00 +0.010 A BRANCH 26 32 ATOM 32 C LIG 1 5.675 1.759 -0.590 0.00 0.00 +0.121 C BRANCH 32 36 ATOM 33 N LIG 1 9.044 -0.880 -0.583 0.00 0.00 -0.297 NA ATOM 34 C LIG 1 9.273 0.544 -0.840 0.00 0.00 +0.100 C ATOM 35 C LIG 1 7.972 1.296 -1.234 0.00 0.00 +0.100 C ATOM 36 N LIG 1 6.724 0.737 -0.675 0.00 0.00 -0.296 NA ATOM 37 C LIG 1 6.996 0.075 0.608 0.00 0.00 +0.100 C ATOM 38 C LIG 1 8.028 -1.079 0.467 0.00 0.00 +0.100 C BRANCH 33 40 ATOM 39 C LIG 1 11.167 -1.315 0.733 0.00 0.00 +0.024 C ATOM 40 C LIG 1 10.269 -1.681 -0.456 0.00 0.00 +0.051 C ATOM 41 C LIG 1 9.954 -3.182 -0.432 0.00 0.00 +0.024 C ENDBRANCH 33 40 ENDBRANCH 32 36 ENDBRANCH 26 32 ENDBRANCH 24 29 ENDBRANCH 1 24 TORSDOF 8