REMARK Name = BDB044341 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.733 -1.494 1.279 0.00 0.00 -0.308 N ATOM 2 H LIG 1 0.518 -2.152 2.018 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -0.344 -1.084 0.517 0.00 0.00 +0.233 C ATOM 4 O LIG 1 -0.325 -0.074 -0.185 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -1.561 -2.034 0.566 0.00 0.00 +0.156 C ATOM 6 C LIG 1 -1.273 -3.296 -0.234 0.00 0.00 +0.038 C BRANCH 5 7 ATOM 7 N LIG 1 -2.712 -1.327 0.017 0.00 0.00 -0.303 N ATOM 8 H LIG 1 -2.638 -1.071 -0.960 0.00 0.00 +0.149 HD ATOM 9 C LIG 1 -3.432 -0.467 0.826 0.00 0.00 +0.234 C ATOM 10 O LIG 1 -3.277 -0.420 2.046 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 -4.393 0.469 0.066 0.00 0.00 +0.166 C BRANCH 11 12 ATOM 12 N LIG 1 -5.386 0.964 1.008 0.00 0.00 -0.269 N ATOM 13 H LIG 1 -5.064 1.461 1.828 0.00 0.00 +0.153 HD ATOM 14 C LIG 1 -6.585 0.344 1.175 0.00 0.00 +0.401 C ATOM 15 O LIG 1 -7.027 -0.527 0.445 0.00 0.00 -0.226 OA BRANCH 14 16 ATOM 16 O LIG 1 -7.183 0.852 2.276 0.00 0.00 -0.445 OA BRANCH 16 17 ATOM 17 C LIG 1 -8.492 0.388 2.694 0.00 0.00 +0.107 C ATOM 18 C LIG 1 -9.547 0.630 1.607 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -8.443 -1.083 3.124 0.00 0.00 +0.055 C ATOM 20 C LIG 1 -8.840 1.252 3.917 0.00 0.00 +0.055 C ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 21 ATOM 21 C LIG 1 -3.580 1.616 -0.559 0.00 0.00 +0.067 C BRANCH 21 22 ATOM 22 C LIG 1 -4.345 2.628 -1.389 0.00 0.00 -0.045 A ATOM 23 C LIG 1 -3.828 3.929 -1.509 0.00 0.00 +0.004 A ATOM 24 C LIG 1 -4.473 4.889 -2.291 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -5.640 4.560 -2.974 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -6.158 3.271 -2.878 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -5.512 2.309 -2.097 0.00 0.00 +0.004 A ENDBRANCH 21 22 ENDBRANCH 11 21 ENDBRANCH 9 11 ENDBRANCH 5 7 ENDBRANCH 3 5 BRANCH 1 28 ATOM 28 C LIG 1 1.913 -0.649 1.472 0.00 0.00 +0.102 C BRANCH 28 29 ATOM 29 C LIG 1 2.626 -0.199 0.156 0.00 0.00 +0.136 C BRANCH 29 30 ATOM 30 O LIG 1 3.883 0.436 0.447 0.00 0.00 -0.390 OA ATOM 31 H LIG 1 3.682 1.216 0.998 0.00 0.00 +0.210 HD ENDBRANCH 29 30 BRANCH 29 32 ATOM 32 C LIG 1 2.858 -1.308 -0.885 0.00 0.00 +0.052 C BRANCH 32 33 ATOM 33 C LIG 1 3.192 -0.733 -2.264 0.00 0.00 +0.107 C BRANCH 33 35 ATOM 34 C LIG 1 4.953 0.481 -3.460 0.00 0.00 +0.213 C ATOM 35 N LIG 1 4.479 -0.074 -2.290 0.00 0.00 -0.315 N ATOM 36 H LIG 1 4.814 0.300 -1.405 0.00 0.00 +0.149 HD ATOM 37 O LIG 1 4.391 0.350 -4.543 0.00 0.00 -0.276 OA BRANCH 34 38 ATOM 38 C LIG 1 6.238 1.263 -3.266 0.00 0.00 +0.096 C BRANCH 38 39 ATOM 39 C LIG 1 6.710 1.919 -4.566 0.00 0.00 +0.012 C BRANCH 39 41 ATOM 40 C LIG 1 8.514 3.149 -5.808 0.00 0.00 +0.007 C ATOM 41 C LIG 1 8.051 2.661 -4.433 0.00 0.00 -0.017 C ATOM 42 C LIG 1 7.970 3.845 -3.468 0.00 0.00 +0.007 C ENDBRANCH 39 41 ENDBRANCH 38 39 ENDBRANCH 34 38 ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 29 32 ENDBRANCH 28 29 BRANCH 28 43 ATOM 43 C LIG 1 2.829 -1.205 2.591 0.00 0.00 +0.028 C BRANCH 43 44 ATOM 44 C LIG 1 3.775 -2.384 2.268 0.00 0.00 -0.009 C ATOM 45 C LIG 1 3.068 -3.679 1.840 0.00 0.00 +0.003 C ATOM 46 C LIG 1 2.341 -4.377 2.988 0.00 0.00 +0.000 C ATOM 47 C LIG 1 3.277 -4.648 4.160 0.00 0.00 +0.000 C ATOM 48 C LIG 1 3.983 -3.378 4.626 0.00 0.00 +0.000 C ATOM 49 C LIG 1 4.698 -2.677 3.471 0.00 0.00 +0.003 C ENDBRANCH 43 44 ENDBRANCH 28 43 ENDBRANCH 1 28 TORSDOF 19