REMARK Name = BDB052720 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.736 -0.009 2.176 0.00 0.00 +0.135 A ATOM 2 C LIG 1 -0.601 -0.251 1.998 0.00 0.00 +0.079 A ATOM 3 C LIG 1 -0.681 0.015 0.629 0.00 0.00 +0.102 A ATOM 4 C LIG 1 -2.029 -0.198 0.254 0.00 0.00 +0.051 A ATOM 5 C LIG 1 -2.859 -0.585 1.331 0.00 0.00 +0.077 A ATOM 6 N LIG 1 0.390 0.385 -0.050 0.00 0.00 -0.172 NA ATOM 7 S LIG 1 -2.020 -0.736 2.897 0.00 0.00 -0.079 S ATOM 8 N LIG 1 1.325 0.381 0.969 0.00 0.00 -0.262 N ATOM 9 H LIG 1 2.278 0.662 0.759 0.00 0.00 +0.190 HD ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 2.673 0.058 3.752 0.00 0.00 +0.249 C ATOM 11 N LIG 1 1.349 -0.109 3.414 0.00 0.00 -0.266 N ATOM 12 H LIG 1 0.740 -0.218 4.222 0.00 0.00 +0.157 HD ATOM 13 O LIG 1 3.002 0.226 4.924 0.00 0.00 -0.270 OA BRANCH 10 17 ATOM 14 C LIG 1 5.763 -0.080 0.756 0.00 0.00 +0.030 A ATOM 15 C LIG 1 5.584 1.038 1.592 0.00 0.00 +0.024 A ATOM 16 C LIG 1 4.589 1.081 2.576 0.00 0.00 +0.015 A ATOM 17 C LIG 1 3.732 -0.003 2.732 0.00 0.00 +0.037 A ATOM 18 C LIG 1 3.896 -1.143 1.946 0.00 0.00 +0.015 A ATOM 19 C LIG 1 4.895 -1.166 0.965 0.00 0.00 +0.024 A BRANCH 14 24 ATOM 20 C LIG 1 9.526 0.674 -3.139 0.00 0.00 +0.105 C ATOM 21 N LIG 1 8.968 -0.317 -2.224 0.00 0.00 -0.302 NA ATOM 22 C LIG 1 9.162 0.066 -0.810 0.00 0.00 +0.103 C ATOM 23 C LIG 1 7.949 0.736 -0.120 0.00 0.00 +0.120 C ATOM 24 N LIG 1 6.738 -0.100 -0.225 0.00 0.00 -0.327 N ATOM 25 C LIG 1 6.721 -1.081 -1.325 0.00 0.00 +0.120 C ATOM 26 C LIG 1 7.541 -0.560 -2.527 0.00 0.00 +0.103 C ENDBRANCH 14 24 ENDBRANCH 10 17 ENDBRANCH 1 11 BRANCH 5 27 ATOM 27 C LIG 1 -4.293 -0.879 1.326 0.00 0.00 +0.251 C ATOM 28 N LIG 1 -4.969 -0.438 0.209 0.00 0.00 -0.300 N ATOM 29 H LIG 1 -4.503 0.126 -0.482 0.00 0.00 +0.150 HD ATOM 30 O LIG 1 -4.873 -1.466 2.235 0.00 0.00 -0.270 OA BRANCH 28 31 ATOM 31 C LIG 1 -6.409 -0.573 0.076 0.00 0.00 +0.134 C BRANCH 31 32 ATOM 32 C LIG 1 -7.182 0.595 0.689 0.00 0.00 -0.023 A ATOM 33 C LIG 1 -6.591 1.837 0.979 0.00 0.00 +0.006 A ATOM 34 C LIG 1 -7.347 2.878 1.523 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -8.704 2.698 1.783 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -9.308 1.476 1.500 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -8.554 0.433 0.957 0.00 0.00 +0.006 A ENDBRANCH 31 32 BRANCH 31 38 ATOM 38 C LIG 1 -6.730 -0.815 -1.395 0.00 0.00 -0.023 A ATOM 39 C LIG 1 -6.862 0.238 -2.317 0.00 0.00 +0.006 A ATOM 40 C LIG 1 -7.120 -0.022 -3.664 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -7.238 -1.336 -4.112 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -7.096 -2.392 -3.216 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -6.839 -2.135 -1.868 0.00 0.00 +0.006 A ENDBRANCH 31 38 ENDBRANCH 28 31 ENDBRANCH 5 27 TORSDOF 7