REMARK Name = BDB050594 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.144 1.219 0.582 0.00 0.00 +0.233 C ATOM 2 N LIG 1 0.316 -0.055 0.315 0.00 0.00 -0.303 N ATOM 3 H LIG 1 0.030 -0.457 -0.572 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 0.422 1.987 1.357 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 1.649 -0.455 0.759 0.00 0.00 +0.160 C BRANCH 5 6 ATOM 6 C LIG 1 2.614 -0.211 -0.420 0.00 0.00 +0.234 C ATOM 7 N LIG 1 3.946 -0.204 -0.071 0.00 0.00 -0.310 N ATOM 8 H LIG 1 4.212 -0.288 0.901 0.00 0.00 +0.149 HD ATOM 9 O LIG 1 2.212 -0.084 -1.576 0.00 0.00 -0.274 OA BRANCH 7 10 ATOM 10 C LIG 1 4.996 -0.055 -1.052 0.00 0.00 +0.139 C BRANCH 10 11 ATOM 11 C LIG 1 5.468 -1.374 -1.619 0.00 0.00 -0.030 A ATOM 12 C LIG 1 5.851 -1.450 -2.965 0.00 0.00 +0.006 A ATOM 13 C LIG 1 6.335 -2.645 -3.508 0.00 0.00 +0.011 A ATOM 14 C LIG 1 6.454 -3.781 -2.704 0.00 0.00 +0.014 A ATOM 15 C LIG 1 6.078 -3.719 -1.360 0.00 0.00 +0.011 A ATOM 16 C LIG 1 5.601 -2.520 -0.820 0.00 0.00 +0.006 A BRANCH 14 17 ATOM 17 C LIG 1 6.950 -5.054 -3.293 0.00 0.00 +0.116 C ATOM 18 N LIG 1 7.597 -5.948 -2.615 0.00 0.00 -0.285 NA ATOM 19 H LIG 1 7.768 -5.640 -1.654 0.00 0.00 +0.188 HD BRANCH 17 20 ATOM 20 N LIG 1 6.721 -5.339 -4.606 0.00 0.00 -0.343 N ATOM 21 H LIG 1 6.925 -6.314 -4.803 0.00 0.00 +0.144 HD ATOM 22 H LIG 1 5.821 -5.051 -4.970 0.00 0.00 +0.144 HD ENDBRANCH 17 20 ENDBRANCH 14 17 ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 5 6 BRANCH 5 23 ATOM 23 C LIG 1 1.679 -1.934 1.156 0.00 0.00 +0.042 C BRANCH 23 24 ATOM 24 C LIG 1 0.892 -2.180 2.444 0.00 0.00 +0.071 C BRANCH 24 25 ATOM 25 S LIG 1 1.063 -3.912 2.994 0.00 0.00 -0.164 S ATOM 26 C LIG 1 -0.074 -4.711 1.833 0.00 0.00 +0.084 C ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 5 23 ENDBRANCH 2 5 BRANCH 1 27 ATOM 27 C LIG 1 -1.413 1.624 -0.190 0.00 0.00 +0.164 C BRANCH 27 28 ATOM 28 N LIG 1 -2.076 2.740 0.539 0.00 0.00 -0.182 NA ATOM 29 H LIG 1 -1.392 3.414 0.905 0.00 0.00 +0.148 HD BRANCH 28 30 ATOM 30 S LIG 1 -3.088 2.292 1.825 0.00 0.00 +0.034 S ATOM 31 O LIG 1 -2.756 0.933 2.192 0.00 0.00 -0.158 OA ATOM 32 O LIG 1 -3.007 3.389 2.764 0.00 0.00 -0.158 OA BRANCH 30 33 ATOM 33 C LIG 1 -4.692 2.330 1.011 0.00 0.00 +0.220 C BRANCH 33 34 ATOM 34 C LIG 1 -5.764 1.997 2.016 0.00 0.00 -0.024 A ATOM 35 C LIG 1 -6.410 3.017 2.734 0.00 0.00 +0.020 A ATOM 36 C LIG 1 -7.399 2.710 3.678 0.00 0.00 +0.059 A ATOM 37 C LIG 1 -7.743 1.375 3.910 0.00 0.00 +0.015 A ATOM 38 C LIG 1 -7.107 0.356 3.202 0.00 0.00 +0.001 A ATOM 39 C LIG 1 -6.122 0.665 2.261 0.00 0.00 +0.005 A BRANCH 36 40 ATOM 40 C LIG 1 -8.105 3.761 4.450 0.00 0.00 +0.337 C ATOM 41 O LIG 1 -8.914 3.572 5.340 0.00 0.00 -0.245 OA BRANCH 40 42 ATOM 42 O LIG 1 -7.777 5.003 4.052 0.00 0.00 -0.477 OA ATOM 43 H LIG 1 -8.307 5.588 4.634 0.00 0.00 +0.295 HD ENDBRANCH 40 42 ENDBRANCH 36 40 ENDBRANCH 33 34 ENDBRANCH 30 33 ENDBRANCH 28 30 ENDBRANCH 27 28 BRANCH 27 44 ATOM 44 C LIG 1 -1.084 2.039 -1.645 0.00 0.00 +0.013 C ATOM 45 C LIG 1 -2.381 2.241 -2.441 0.00 0.00 +0.009 C BRANCH 44 47 ATOM 46 C LIG 1 0.333 3.565 -3.140 0.00 0.00 +0.004 C ATOM 47 C LIG 1 -0.170 3.282 -1.729 0.00 0.00 +0.002 C ENDBRANCH 44 47 ENDBRANCH 27 44 ENDBRANCH 1 27 TORSDOF 18