REMARK Name = BDB045725 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.573 3.914 -0.102 0.00 0.00 -0.266 N ATOM 2 H LIG 1 -2.405 3.632 -0.595 0.00 0.00 +0.156 HD ATOM 3 C LIG 1 -0.664 2.944 0.239 0.00 0.00 +0.307 C ATOM 4 N LIG 1 -0.847 1.718 -0.407 0.00 0.00 -0.285 N ATOM 5 O LIG 1 0.253 3.103 1.042 0.00 0.00 -0.252 OA ENDROOT BRANCH 1 7 ATOM 6 C LIG 1 -2.764 6.002 -0.068 0.00 0.00 +0.141 A ATOM 7 C LIG 1 -1.621 5.265 0.310 0.00 0.00 +0.077 A ATOM 8 C LIG 1 -0.607 5.891 1.040 0.00 0.00 +0.030 A ATOM 9 C LIG 1 -0.724 7.237 1.417 0.00 0.00 -0.048 A ATOM 10 C LIG 1 0.383 7.901 2.183 0.00 0.00 +0.044 C ATOM 11 C LIG 1 -1.853 7.961 1.025 0.00 0.00 +0.007 A ATOM 12 C LIG 1 -2.871 7.348 0.290 0.00 0.00 +0.048 A BRANCH 6 14 ATOM 13 C LIG 1 -4.910 5.987 -1.109 0.00 0.00 +0.277 C ATOM 14 O LIG 1 -3.707 5.300 -0.788 0.00 0.00 -0.493 OA ENDBRANCH 6 14 ENDBRANCH 1 7 BRANCH 4 15 ATOM 15 C LIG 1 -1.764 1.472 -1.529 0.00 0.00 +0.114 C BRANCH 15 16 ATOM 16 C LIG 1 -3.184 1.081 -1.092 0.00 0.00 +0.054 C BRANCH 16 17 ATOM 17 C LIG 1 -3.279 -0.320 -0.540 0.00 0.00 -0.046 A ATOM 18 C LIG 1 -3.240 -0.542 0.841 0.00 0.00 +0.004 A ATOM 19 C LIG 1 -3.294 -1.843 1.351 0.00 0.00 +0.009 A ATOM 20 C LIG 1 -3.389 -2.954 0.498 0.00 0.00 -0.018 A ATOM 21 C LIG 1 -3.430 -2.719 -0.885 0.00 0.00 +0.009 A ATOM 22 C LIG 1 -3.375 -1.420 -1.400 0.00 0.00 +0.004 A BRANCH 20 23 ATOM 23 C LIG 1 -3.440 -4.322 1.039 0.00 0.00 -0.018 A ATOM 24 C LIG 1 -4.408 -4.689 1.988 0.00 0.00 +0.008 A ATOM 25 C LIG 1 -4.456 -5.987 2.503 0.00 0.00 +0.001 A ATOM 26 C LIG 1 -3.534 -6.940 2.078 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -2.567 -6.597 1.137 0.00 0.00 +0.001 A ATOM 28 C LIG 1 -2.521 -5.299 0.622 0.00 0.00 +0.008 A ENDBRANCH 20 23 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 4 15 BRANCH 4 29 ATOM 29 C LIG 1 0.062 0.625 -0.041 0.00 0.00 +0.114 C BRANCH 29 30 ATOM 30 C LIG 1 1.370 0.669 -0.839 0.00 0.00 +0.054 C BRANCH 30 31 ATOM 31 C LIG 1 2.316 -0.432 -0.426 0.00 0.00 -0.046 A ATOM 32 C LIG 1 2.125 -1.744 -0.878 0.00 0.00 +0.005 A ATOM 33 C LIG 1 2.991 -2.764 -0.475 0.00 0.00 +0.015 A ATOM 34 C LIG 1 4.067 -2.484 0.370 0.00 0.00 +0.009 A ATOM 35 C LIG 1 4.243 -1.182 0.846 0.00 0.00 +0.015 A ATOM 36 C LIG 1 3.376 -0.162 0.447 0.00 0.00 +0.005 A BRANCH 34 37 ATOM 37 S LIG 1 5.159 -3.783 0.907 0.00 0.00 -0.108 S BRANCH 37 38 ATOM 38 C LIG 1 6.422 -3.838 -0.463 0.00 0.00 +0.112 C ATOM 39 C LIG 1 7.160 -2.497 -0.579 0.00 0.00 +0.034 C ATOM 40 C LIG 1 5.790 -4.205 -1.812 0.00 0.00 +0.034 C BRANCH 38 41 ATOM 41 C LIG 1 7.436 -4.921 -0.069 0.00 0.00 +0.321 C ATOM 42 O LIG 1 8.579 -4.746 0.327 0.00 0.00 -0.249 OA BRANCH 41 43 ATOM 43 O LIG 1 6.965 -6.183 -0.177 0.00 0.00 -0.480 OA ATOM 44 H LIG 1 7.699 -6.740 0.159 0.00 0.00 +0.295 HD ENDBRANCH 41 43 ENDBRANCH 38 41 ENDBRANCH 37 38 ENDBRANCH 34 37 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 4 29 TORSDOF 13