REMARK Name = BDB054574 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.948 -1.761 -0.668 0.00 0.00 +0.067 C ATOM 2 C LIG 1 0.545 -0.392 -0.202 0.00 0.00 +0.057 A ATOM 3 N LIG 1 1.472 0.257 0.599 0.00 0.00 -0.232 NA ATOM 4 C LIG 1 1.211 1.456 1.067 0.00 0.00 +0.167 A ATOM 5 C LIG 1 -0.062 2.074 0.724 0.00 0.00 +0.179 A ATOM 6 N LIG 1 -0.956 1.412 -0.078 0.00 0.00 -0.295 N ATOM 7 C LIG 1 -2.045 2.244 -0.214 0.00 0.00 +0.076 A ATOM 8 C LIG 1 -1.728 3.362 0.540 0.00 0.00 +0.140 A ATOM 9 N LIG 1 -0.488 3.254 1.118 0.00 0.00 -0.232 NA ATOM 10 C LIG 1 -0.640 0.150 -0.545 0.00 0.00 +0.116 A ENDROOT BRANCH 7 11 ATOM 11 C LIG 1 -3.364 2.048 -1.005 0.00 0.00 +0.038 A ATOM 12 C LIG 1 -3.726 0.992 -1.804 0.00 0.00 +0.118 A ATOM 13 N LIG 1 -4.981 1.282 -2.270 0.00 0.00 -0.262 N ATOM 14 N LIG 1 -5.457 2.462 -1.829 0.00 0.00 -0.179 NA ATOM 15 C LIG 1 -4.465 2.930 -1.065 0.00 0.00 +0.144 A BRANCH 13 16 ATOM 16 C LIG 1 -5.783 0.471 -3.162 0.00 0.00 +0.239 C BRANCH 16 17 ATOM 17 C LIG 1 -6.353 -0.719 -2.432 0.00 0.00 +0.235 C ATOM 18 N LIG 1 -7.431 -0.440 -1.625 0.00 0.00 -0.304 N ATOM 19 H LIG 1 -7.816 0.497 -1.609 0.00 0.00 +0.150 HD ATOM 20 O LIG 1 -5.881 -1.847 -2.564 0.00 0.00 -0.274 OA BRANCH 18 21 ATOM 21 C LIG 1 -8.148 -1.466 -0.909 0.00 0.00 +0.122 C ATOM 22 C LIG 1 -9.270 -1.938 -1.806 0.00 0.00 +0.019 C ATOM 23 C LIG 1 -10.554 -1.800 -1.435 0.00 0.00 +0.114 C ATOM 24 N LIG 1 -10.910 -1.228 -0.233 0.00 0.00 -0.239 N ATOM 25 C LIG 1 -9.954 -0.756 0.641 0.00 0.00 +0.114 C ATOM 26 C LIG 1 -8.639 -0.842 0.377 0.00 0.00 +0.019 C BRANCH 24 27 ATOM 27 O LIG 1 -12.250 -1.107 0.093 0.00 0.00 -0.283 OA ATOM 28 H LIG 1 -12.423 -1.938 0.574 0.00 0.00 +0.245 HD ENDBRANCH 24 27 ENDBRANCH 18 21 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 7 11 BRANCH 4 29 ATOM 29 N LIG 1 2.090 2.162 1.869 0.00 0.00 -0.290 N ATOM 30 H LIG 1 1.733 3.081 2.120 0.00 0.00 +0.154 HD BRANCH 29 31 ATOM 31 C LIG 1 3.314 1.824 2.342 0.00 0.00 +0.091 A ATOM 32 S LIG 1 4.247 2.908 3.296 0.00 0.00 +0.027 S ATOM 33 N LIG 1 5.539 1.901 3.522 0.00 0.00 -0.212 NA ATOM 34 C LIG 1 5.316 0.754 2.875 0.00 0.00 +0.066 A ATOM 35 C LIG 1 4.048 0.662 2.208 0.00 0.00 +0.057 A BRANCH 34 36 ATOM 36 C LIG 1 6.348 -0.344 2.935 0.00 0.00 +0.140 C BRANCH 36 37 ATOM 37 N LIG 1 7.389 -0.188 1.896 0.00 0.00 -0.296 NA ATOM 38 C LIG 1 6.876 -0.486 0.549 0.00 0.00 +0.088 C ATOM 39 C LIG 1 7.962 -0.303 -0.526 0.00 0.00 +0.000 C ATOM 40 C LIG 1 7.415 -0.641 -1.912 0.00 0.00 +0.009 C ATOM 41 C LIG 1 9.189 -1.160 -0.206 0.00 0.00 +0.006 C ATOM 42 C LIG 1 9.672 -0.875 1.210 0.00 0.00 +0.016 C ATOM 43 C LIG 1 8.540 -1.042 2.224 0.00 0.00 +0.085 C ENDBRANCH 36 37 ENDBRANCH 34 36 ENDBRANCH 29 31 ENDBRANCH 4 29 TORSDOF 9