REMARK Name = BDB044334 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.083 -1.611 2.029 0.00 0.00 +0.165 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.027 -1.879 0.836 0.00 0.00 +0.234 C ATOM 3 N LIG 1 1.159 -0.823 -0.039 0.00 0.00 -0.308 N ATOM 4 H LIG 1 0.536 -0.020 0.090 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 1.644 -2.933 0.691 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 1.751 -0.965 -1.369 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 0.585 -1.113 -2.377 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 0.989 -1.467 -3.822 0.00 0.00 -0.009 C ATOM 9 C LIG 1 1.796 -2.778 -3.893 0.00 0.00 +0.003 C ATOM 10 C LIG 1 1.726 -3.474 -5.256 0.00 0.00 +0.000 C ATOM 11 C LIG 1 1.450 -2.495 -6.387 0.00 0.00 +0.000 C ATOM 12 C LIG 1 0.120 -1.766 -6.190 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -0.253 -1.556 -4.720 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 2.682 0.231 -1.700 0.00 0.00 +0.136 C BRANCH 14 15 ATOM 15 O LIG 1 1.990 1.467 -1.515 0.00 0.00 -0.390 OA ATOM 16 H LIG 1 2.642 2.189 -1.584 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 4.009 0.221 -0.925 0.00 0.00 +0.052 C BRANCH 17 18 ATOM 18 C LIG 1 3.906 0.538 0.564 0.00 0.00 +0.107 C BRANCH 18 19 ATOM 19 N LIG 1 5.224 0.637 1.168 0.00 0.00 -0.315 N ATOM 20 H LIG 1 5.626 -0.197 1.577 0.00 0.00 +0.149 HD ATOM 21 C LIG 1 6.010 1.760 1.014 0.00 0.00 +0.213 C ATOM 22 O LIG 1 5.637 2.768 0.424 0.00 0.00 -0.276 OA BRANCH 21 23 ATOM 23 C LIG 1 7.370 1.617 1.673 0.00 0.00 +0.096 C BRANCH 23 24 ATOM 24 C LIG 1 8.337 2.753 1.334 0.00 0.00 +0.012 C BRANCH 24 25 ATOM 25 C LIG 1 8.834 2.767 -0.126 0.00 0.00 -0.017 C ATOM 26 C LIG 1 9.663 1.528 -0.474 0.00 0.00 +0.007 C ATOM 27 C LIG 1 9.668 4.028 -0.372 0.00 0.00 +0.007 C ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 21 23 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 29 ATOM 28 C LIG 1 -1.814 -0.358 1.002 0.00 0.00 +0.234 C ATOM 29 N LIG 1 -1.311 -1.508 1.566 0.00 0.00 -0.302 N ATOM 30 H LIG 1 -1.971 -2.008 2.168 0.00 0.00 +0.150 HD ATOM 31 O LIG 1 -1.091 0.561 0.619 0.00 0.00 -0.274 OA BRANCH 28 32 ATOM 32 C LIG 1 -3.349 -0.349 0.853 0.00 0.00 +0.166 C BRANCH 32 33 ATOM 33 N LIG 1 -3.776 0.997 0.489 0.00 0.00 -0.269 N ATOM 34 H LIG 1 -3.424 1.391 -0.374 0.00 0.00 +0.153 HD ATOM 35 C LIG 1 -3.990 1.940 1.448 0.00 0.00 +0.401 C ATOM 36 O LIG 1 -4.085 1.716 2.644 0.00 0.00 -0.226 OA BRANCH 35 37 ATOM 37 O LIG 1 -4.054 3.152 0.851 0.00 0.00 -0.445 OA BRANCH 37 38 ATOM 38 C LIG 1 -4.191 4.361 1.641 0.00 0.00 +0.107 C ATOM 39 C LIG 1 -2.967 4.570 2.539 0.00 0.00 +0.055 C ATOM 40 C LIG 1 -4.245 5.497 0.609 0.00 0.00 +0.055 C ATOM 41 C LIG 1 -5.497 4.368 2.445 0.00 0.00 +0.055 C ENDBRANCH 37 38 ENDBRANCH 35 37 ENDBRANCH 32 33 BRANCH 32 42 ATOM 42 C LIG 1 -3.772 -1.383 -0.204 0.00 0.00 +0.067 C BRANCH 42 46 ATOM 43 C LIG 1 -7.903 -2.570 0.294 0.00 0.00 +0.120 A ATOM 44 C LIG 1 -6.879 -3.267 0.939 0.00 0.00 +0.046 A ATOM 45 C LIG 1 -5.545 -2.890 0.775 0.00 0.00 +0.007 A ATOM 46 C LIG 1 -5.214 -1.805 -0.047 0.00 0.00 -0.045 A ATOM 47 C LIG 1 -6.242 -1.105 -0.689 0.00 0.00 +0.007 A ATOM 48 C LIG 1 -7.578 -1.486 -0.523 0.00 0.00 +0.046 A BRANCH 43 50 ATOM 49 C LIG 1 -10.242 -2.326 -0.041 0.00 0.00 +0.277 C ATOM 50 O LIG 1 -9.162 -3.041 0.544 0.00 0.00 -0.495 OA ENDBRANCH 43 50 ENDBRANCH 42 46 ENDBRANCH 32 42 ENDBRANCH 28 32 ENDBRANCH 1 29 BRANCH 1 51 ATOM 51 C LIG 1 0.235 -2.747 3.059 0.00 0.00 +0.088 C BRANCH 51 52 ATOM 52 C LIG 1 -0.704 -2.592 4.209 0.00 0.00 +0.061 A ATOM 53 N LIG 1 -2.066 -2.668 3.995 0.00 0.00 -0.241 NA ATOM 54 C LIG 1 -2.615 -2.474 5.172 0.00 0.00 +0.196 A ATOM 55 N LIG 1 -1.670 -2.274 6.138 0.00 0.00 -0.351 N ATOM 56 H LIG 1 -1.854 -2.098 7.116 0.00 0.00 +0.166 HD ATOM 57 C LIG 1 -0.443 -2.349 5.539 0.00 0.00 +0.107 A ENDBRANCH 51 52 ENDBRANCH 1 51 TORSDOF 22