REMARK Name = BDB043305 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.008 1.238 -0.959 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -1.448 1.270 -0.759 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -1.399 2.151 -1.254 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.313 0.500 -0.649 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -0.345 -0.689 -0.329 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -2.793 0.770 -0.422 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 -3.716 1.997 -0.227 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -5.077 1.706 0.448 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -6.018 2.919 0.319 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -5.614 4.091 1.212 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -5.480 3.665 2.671 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -4.544 2.471 2.834 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -4.952 1.307 1.929 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -3.361 -0.219 -1.493 0.00 0.00 +0.163 C BRANCH 14 15 ATOM 15 O LIG 1 -2.551 -0.194 -2.681 0.00 0.00 -0.387 OA ATOM 16 H LIG 1 -1.734 -0.673 -2.451 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -3.491 -1.671 -0.955 0.00 0.00 +0.145 C BRANCH 17 18 ATOM 18 O LIG 1 -4.296 -1.664 0.220 0.00 0.00 -0.389 OA ATOM 19 H LIG 1 -4.013 -2.422 0.760 0.00 0.00 +0.210 HD ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 C LIG 1 -4.110 -2.597 -2.019 0.00 0.00 +0.037 C BRANCH 20 22 ATOM 21 C LIG 1 -5.474 -4.359 -0.740 0.00 0.00 +0.007 C ATOM 22 C LIG 1 -4.282 -4.090 -1.661 0.00 0.00 -0.015 C ATOM 23 C LIG 1 -3.008 -4.721 -1.101 0.00 0.00 +0.007 C ENDBRANCH 20 22 ENDBRANCH 17 20 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 N LIG 1 2.108 0.421 -0.440 0.00 0.00 -0.302 N ATOM 25 H LIG 1 2.094 -0.540 -0.769 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 2.556 0.594 0.854 0.00 0.00 +0.233 C ATOM 27 O LIG 1 2.200 1.528 1.571 0.00 0.00 -0.274 OA BRANCH 26 28 ATOM 28 C LIG 1 3.538 -0.480 1.327 0.00 0.00 +0.167 C BRANCH 28 29 ATOM 29 N LIG 1 4.587 0.160 2.162 0.00 0.00 -0.168 NA ATOM 30 H LIG 1 4.222 0.805 2.863 0.00 0.00 +0.150 HD BRANCH 29 31 ATOM 31 S LIG 1 5.937 0.743 1.386 0.00 0.00 +0.098 S ATOM 32 O LIG 1 6.382 -0.263 0.452 0.00 0.00 -0.141 OA ATOM 33 O LIG 1 6.811 1.307 2.382 0.00 0.00 -0.141 OA BRANCH 31 34 ATOM 34 N LIG 1 5.277 2.010 0.505 0.00 0.00 -0.162 NA ATOM 35 C LIG 1 6.040 2.381 -0.731 0.00 0.00 +0.138 C ATOM 36 C LIG 1 6.171 3.899 -0.907 0.00 0.00 +0.177 C ATOM 37 O LIG 1 4.912 4.571 -0.818 0.00 0.00 -0.377 OA ATOM 38 C LIG 1 4.147 4.189 0.337 0.00 0.00 +0.177 C ATOM 39 C LIG 1 4.858 3.211 1.283 0.00 0.00 +0.138 C ENDBRANCH 31 34 ENDBRANCH 29 31 ENDBRANCH 28 29 BRANCH 28 40 ATOM 40 C LIG 1 2.764 -1.526 2.144 0.00 0.00 +0.065 C BRANCH 40 41 ATOM 41 C LIG 1 3.425 -2.886 2.100 0.00 0.00 -0.045 A ATOM 42 C LIG 1 2.885 -3.912 1.311 0.00 0.00 +0.004 A ATOM 43 C LIG 1 3.514 -5.156 1.238 0.00 0.00 +0.000 A ATOM 44 C LIG 1 4.688 -5.386 1.950 0.00 0.00 +0.000 A ATOM 45 C LIG 1 5.230 -4.376 2.744 0.00 0.00 +0.000 A ATOM 46 C LIG 1 4.602 -3.132 2.821 0.00 0.00 +0.004 A ENDBRANCH 40 41 ENDBRANCH 28 40 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 47 ATOM 47 C LIG 1 1.178 1.568 -2.451 0.00 0.00 +0.086 C BRANCH 47 48 ATOM 48 C LIG 1 1.457 0.384 -3.317 0.00 0.00 +0.038 A ATOM 49 N LIG 1 2.713 -0.158 -3.468 0.00 0.00 -0.348 N ATOM 50 H LIG 1 3.567 0.160 -3.027 0.00 0.00 +0.166 HD ATOM 51 C LIG 1 2.600 -1.232 -4.303 0.00 0.00 +0.196 A ATOM 52 N LIG 1 1.367 -1.386 -4.722 0.00 0.00 -0.244 NA ATOM 53 C LIG 1 0.652 -0.372 -4.141 0.00 0.00 +0.133 A ENDBRANCH 47 48 ENDBRANCH 1 47 TORSDOF 19