REMARK Name = BDB045724 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.916 3.712 -1.391 0.00 0.00 -0.266 N ATOM 2 H LIG 1 -1.716 3.142 -1.620 0.00 0.00 +0.156 HD ATOM 3 C LIG 1 0.226 3.074 -0.976 0.00 0.00 +0.307 C ATOM 4 N LIG 1 0.281 1.713 -1.290 0.00 0.00 -0.285 N ATOM 5 O LIG 1 1.141 3.617 -0.359 0.00 0.00 -0.252 OA ENDROOT BRANCH 1 7 ATOM 6 C LIG 1 -2.567 5.448 -1.610 0.00 0.00 +0.141 A ATOM 7 C LIG 1 -1.236 5.086 -1.310 0.00 0.00 +0.077 A ATOM 8 C LIG 1 -0.310 6.077 -0.975 0.00 0.00 +0.027 A ATOM 9 C LIG 1 -0.701 7.416 -0.925 0.00 0.00 +0.002 A ATOM 10 C LIG 1 -2.016 7.772 -1.216 0.00 0.00 +0.004 A ATOM 11 C LIG 1 -2.949 6.792 -1.560 0.00 0.00 +0.047 A BRANCH 6 13 ATOM 12 C LIG 1 -4.761 4.724 -2.208 0.00 0.00 +0.277 C ATOM 13 O LIG 1 -3.403 4.402 -1.936 0.00 0.00 -0.493 OA ENDBRANCH 6 13 ENDBRANCH 1 7 BRANCH 4 14 ATOM 14 C LIG 1 1.373 0.932 -0.699 0.00 0.00 +0.114 C BRANCH 14 15 ATOM 15 C LIG 1 1.163 0.658 0.797 0.00 0.00 +0.054 C BRANCH 15 16 ATOM 16 C LIG 1 2.239 -0.240 1.355 0.00 0.00 -0.046 A ATOM 17 C LIG 1 2.036 -1.622 1.452 0.00 0.00 +0.005 A ATOM 18 C LIG 1 3.042 -2.450 1.956 0.00 0.00 +0.015 A ATOM 19 C LIG 1 4.269 -1.911 2.352 0.00 0.00 +0.009 A ATOM 20 C LIG 1 4.468 -0.531 2.274 0.00 0.00 +0.015 A ATOM 21 C LIG 1 3.463 0.299 1.770 0.00 0.00 +0.005 A BRANCH 19 22 ATOM 22 S LIG 1 5.537 -2.967 3.021 0.00 0.00 -0.108 S BRANCH 22 23 ATOM 23 C LIG 1 6.520 -3.424 1.504 0.00 0.00 +0.112 C ATOM 24 C LIG 1 5.655 -4.123 0.449 0.00 0.00 +0.034 C ATOM 25 C LIG 1 7.188 -2.186 0.891 0.00 0.00 +0.034 C BRANCH 23 26 ATOM 26 C LIG 1 7.622 -4.377 1.990 0.00 0.00 +0.321 C ATOM 27 O LIG 1 8.786 -4.088 2.227 0.00 0.00 -0.249 OA BRANCH 26 28 ATOM 28 O LIG 1 7.207 -5.647 2.190 0.00 0.00 -0.480 OA ATOM 29 H LIG 1 7.998 -6.097 2.554 0.00 0.00 +0.295 HD ENDBRANCH 26 28 ENDBRANCH 23 26 ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 4 14 BRANCH 4 30 ATOM 30 C LIG 1 -0.689 0.991 -2.121 0.00 0.00 +0.109 C BRANCH 30 31 ATOM 31 C LIG 1 -1.792 0.343 -1.284 0.00 0.00 +0.019 C BRANCH 31 32 ATOM 32 C LIG 1 -2.860 -0.300 -2.165 0.00 0.00 +0.002 C BRANCH 32 33 ATOM 33 C LIG 1 -4.058 -0.875 -1.397 0.00 0.00 +0.003 C BRANCH 33 34 ATOM 34 C LIG 1 -3.709 -2.017 -0.420 0.00 0.00 -0.011 C ATOM 35 C LIG 1 -3.482 -1.520 1.014 0.00 0.00 +0.003 C ATOM 36 C LIG 1 -2.985 -2.644 1.929 0.00 0.00 +0.000 C ATOM 37 C LIG 1 -3.472 -4.031 1.508 0.00 0.00 +0.000 C ATOM 38 C LIG 1 -4.836 -3.968 0.837 0.00 0.00 +0.000 C ATOM 39 C LIG 1 -4.830 -3.080 -0.412 0.00 0.00 +0.003 C ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 4 30 TORSDOF 14