REMARK Name = BDB020353 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.726 -2.062 -1.640 0.00 0.00 -0.282 N ATOM 2 C LIG 1 2.684 -2.310 -0.188 0.00 0.00 +0.141 C ATOM 3 C LIG 1 1.876 -1.239 0.587 0.00 0.00 +0.179 C ATOM 4 N LIG 1 0.625 -0.809 -0.098 0.00 0.00 -0.286 N ATOM 5 C LIG 1 -0.378 -0.254 0.697 0.00 0.00 +0.234 C ATOM 6 O LIG 1 -0.244 -0.234 1.926 0.00 0.00 -0.274 OA ATOM 7 C LIG 1 0.707 -0.671 -1.565 0.00 0.00 +0.127 C ATOM 8 C LIG 1 1.395 -1.876 -2.220 0.00 0.00 +0.128 C ENDROOT BRANCH 1 13 ATOM 9 C LIG 1 5.232 1.200 -3.835 0.00 0.00 +0.037 C ATOM 10 C LIG 1 5.166 -0.272 -3.460 0.00 0.00 +0.152 C ATOM 11 C LIG 1 5.826 -0.579 -2.120 0.00 0.00 +0.231 C ATOM 12 O LIG 1 4.976 -1.582 -1.571 0.00 0.00 -0.455 OA ATOM 13 C LIG 1 3.789 -1.408 -2.209 0.00 0.00 +0.282 C ATOM 14 N LIG 1 3.758 -0.676 -3.279 0.00 0.00 -0.230 NA BRANCH 11 15 ATOM 15 C LIG 1 7.251 -1.070 -2.250 0.00 0.00 -0.005 A ATOM 16 C LIG 1 7.540 -2.405 -2.574 0.00 0.00 +0.007 A ATOM 17 C LIG 1 8.862 -2.831 -2.722 0.00 0.00 +0.000 A ATOM 18 C LIG 1 9.909 -1.929 -2.550 0.00 0.00 +0.000 A ATOM 19 C LIG 1 9.637 -0.601 -2.229 0.00 0.00 +0.000 A ATOM 20 C LIG 1 8.316 -0.173 -2.081 0.00 0.00 +0.007 A ENDBRANCH 11 15 ENDBRANCH 1 13 BRANCH 3 21 ATOM 21 C LIG 1 2.745 -0.008 0.934 0.00 0.00 +0.235 C ATOM 22 N LIG 1 2.381 0.612 2.114 0.00 0.00 -0.309 N ATOM 23 H LIG 1 1.420 0.447 2.425 0.00 0.00 +0.149 HD ATOM 24 O LIG 1 3.637 0.434 0.216 0.00 0.00 -0.274 OA BRANCH 22 25 ATOM 25 C LIG 1 3.002 1.856 2.502 0.00 0.00 +0.146 C BRANCH 25 26 ATOM 26 C LIG 1 2.611 2.190 3.907 0.00 0.00 +0.007 A ATOM 27 S LIG 1 2.151 3.793 4.310 0.00 0.00 -0.100 S ATOM 28 C LIG 1 1.886 3.376 5.946 0.00 0.00 +0.045 A ATOM 29 C LIG 1 2.155 2.049 6.192 0.00 0.00 +0.008 A ATOM 30 C LIG 1 2.581 1.367 5.018 0.00 0.00 +0.013 A ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 3 21 BRANCH 5 31 ATOM 31 C LIG 1 -1.657 0.304 0.003 0.00 0.00 +0.144 C BRANCH 31 32 ATOM 32 C LIG 1 -2.621 -0.876 -0.311 0.00 0.00 +0.015 C ATOM 33 C LIG 1 -3.684 -0.464 -1.348 0.00 0.00 +0.007 C ATOM 34 C LIG 1 -4.707 -1.579 -1.549 0.00 0.00 +0.019 C ATOM 35 C LIG 1 -5.473 -1.974 -0.256 0.00 0.00 +0.057 C ATOM 36 C LIG 1 -4.773 -1.356 0.980 0.00 0.00 +0.019 C ATOM 37 C LIG 1 -3.256 -1.521 0.943 0.00 0.00 +0.007 C BRANCH 35 38 ATOM 38 N LIG 1 -5.646 -3.448 -0.222 0.00 0.00 -0.299 NA ATOM 39 C LIG 1 -6.481 -3.959 -1.329 0.00 0.00 +0.084 C ATOM 40 C LIG 1 -7.883 -4.393 -0.903 0.00 0.00 +0.015 C ATOM 41 C LIG 1 -7.832 -5.500 0.146 0.00 0.00 +0.002 C ATOM 42 C LIG 1 -6.578 -5.410 1.011 0.00 0.00 +0.015 C ATOM 43 C LIG 1 -6.056 -3.975 1.090 0.00 0.00 +0.084 C ENDBRANCH 35 38 ENDBRANCH 31 32 BRANCH 31 44 ATOM 44 N LIG 1 -2.292 1.359 0.832 0.00 0.00 -0.303 NA ATOM 45 H LIG 1 -3.304 1.300 0.749 0.00 0.00 +0.123 HD BRANCH 44 46 ATOM 46 C LIG 1 -1.857 2.721 0.494 0.00 0.00 +0.054 C ATOM 47 C LIG 1 -2.755 3.742 1.208 0.00 0.00 +0.019 C ATOM 48 C LIG 1 -2.456 5.176 0.750 0.00 0.00 +0.014 C ATOM 49 C LIG 1 -1.013 5.371 0.261 0.00 0.00 +0.075 C ATOM 50 C LIG 1 -0.045 4.467 1.025 0.00 0.00 +0.014 C ATOM 51 C LIG 1 -0.383 2.981 0.853 0.00 0.00 +0.019 C BRANCH 49 52 ATOM 52 C LIG 1 -0.597 6.833 0.320 0.00 0.00 +0.214 C ATOM 53 O LIG 1 -0.383 7.501 -0.687 0.00 0.00 -0.276 OA ATOM 54 N LIG 1 -0.495 7.398 1.555 0.00 0.00 -0.329 N ATOM 55 H LIG 1 -0.486 6.856 2.408 0.00 0.00 +0.145 HD ATOM 56 H LIG 1 -0.153 8.350 1.593 0.00 0.00 +0.145 HD ENDBRANCH 49 52 ENDBRANCH 44 46 ENDBRANCH 31 44 ENDBRANCH 5 31 TORSDOF 11