REMARK Name = BDB055547 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.432 -0.427 0.088 0.00 0.00 +0.102 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -1.241 0.632 0.704 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -0.727 1.366 1.182 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -2.593 0.757 0.477 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -3.207 -0.024 -0.249 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C LIG 1 -3.256 1.995 1.131 0.00 0.00 +0.161 C BRANCH 6 7 ATOM 7 N LIG 1 -4.584 2.204 0.534 0.00 0.00 -0.302 N ATOM 8 H LIG 1 -4.553 2.448 -0.448 0.00 0.00 +0.150 HD ATOM 9 C LIG 1 -5.700 1.474 0.902 0.00 0.00 +0.234 C ATOM 10 O LIG 1 -5.758 0.753 1.895 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 -6.927 1.728 0.006 0.00 0.00 +0.166 C BRANCH 11 12 ATOM 12 N LIG 1 -7.794 0.561 0.106 0.00 0.00 -0.269 N ATOM 13 H LIG 1 -7.894 0.126 1.015 0.00 0.00 +0.153 HD ATOM 14 C LIG 1 -8.020 -0.264 -0.951 0.00 0.00 +0.401 C ATOM 15 O LIG 1 -7.695 -0.030 -2.102 0.00 0.00 -0.226 OA BRANCH 14 16 ATOM 16 O LIG 1 -8.661 -1.370 -0.510 0.00 0.00 -0.445 OA BRANCH 16 17 ATOM 17 C LIG 1 -9.052 -2.414 -1.437 0.00 0.00 +0.107 C ATOM 18 C LIG 1 -7.822 -3.103 -2.038 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -9.820 -3.434 -0.580 0.00 0.00 +0.055 C ATOM 20 C LIG 1 -9.999 -1.884 -2.521 0.00 0.00 +0.055 C ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 21 ATOM 21 C LIG 1 -7.626 3.008 0.488 0.00 0.00 +0.067 C BRANCH 21 22 ATOM 22 C LIG 1 -8.634 3.539 -0.504 0.00 0.00 -0.045 A ATOM 23 C LIG 1 -8.268 4.521 -1.436 0.00 0.00 +0.004 A ATOM 24 C LIG 1 -9.197 4.997 -2.363 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -10.496 4.494 -2.372 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -10.868 3.512 -1.456 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -9.942 3.038 -0.525 0.00 0.00 +0.004 A ENDBRANCH 21 22 ENDBRANCH 11 21 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 28 ATOM 28 C LIG 1 -3.223 2.082 2.681 0.00 0.00 +0.012 C ATOM 29 C LIG 1 -3.006 0.748 3.402 0.00 0.00 +0.009 C ATOM 30 C LIG 1 -2.160 3.087 3.148 0.00 0.00 +0.009 C ENDBRANCH 6 28 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 31 ATOM 31 C LIG 1 0.872 -0.568 0.925 0.00 0.00 +0.143 C BRANCH 31 32 ATOM 32 O LIG 1 1.523 0.718 0.989 0.00 0.00 -0.389 OA ATOM 33 H LIG 1 1.995 0.875 0.152 0.00 0.00 +0.210 HD ENDBRANCH 31 32 BRANCH 31 34 ATOM 34 C LIG 1 1.834 -1.628 0.395 0.00 0.00 +0.129 C BRANCH 34 37 ATOM 35 N LIG 1 4.147 -2.161 0.875 0.00 0.00 -0.304 N ATOM 36 H LIG 1 4.313 -2.003 -0.115 0.00 0.00 +0.149 HD ATOM 37 C LIG 1 2.901 -1.963 1.419 0.00 0.00 +0.216 C ATOM 38 O LIG 1 2.672 -2.089 2.617 0.00 0.00 -0.276 OA BRANCH 35 39 ATOM 39 C LIG 1 5.328 -2.358 1.704 0.00 0.00 +0.156 C ATOM 40 C LIG 1 5.564 -3.832 1.990 0.00 0.00 +0.038 C BRANCH 39 43 ATOM 41 N LIG 1 7.626 -1.481 1.726 0.00 0.00 -0.308 N ATOM 42 H LIG 1 7.609 -1.796 2.690 0.00 0.00 +0.149 HD ATOM 43 C LIG 1 6.524 -1.754 0.948 0.00 0.00 +0.233 C ATOM 44 O LIG 1 6.480 -1.524 -0.262 0.00 0.00 -0.274 OA BRANCH 41 45 ATOM 45 C LIG 1 8.921 -0.992 1.220 0.00 0.00 +0.102 C BRANCH 45 46 ATOM 46 C LIG 1 8.836 0.311 0.362 0.00 0.00 +0.145 C BRANCH 46 47 ATOM 47 O LIG 1 8.454 0.028 -0.985 0.00 0.00 -0.389 OA ATOM 48 H LIG 1 7.627 -0.505 -0.952 0.00 0.00 +0.210 HD ENDBRANCH 46 47 BRANCH 46 49 ATOM 49 C LIG 1 7.891 1.352 0.960 0.00 0.00 +0.153 C BRANCH 49 50 ATOM 50 C LIG 1 8.121 2.712 0.355 0.00 0.00 +0.309 C ATOM 51 O LIG 1 7.307 3.300 -0.344 0.00 0.00 -0.251 OA BRANCH 50 53 ATOM 52 C LIG 1 9.630 4.502 0.213 0.00 0.00 +0.280 C ATOM 53 O LIG 1 9.330 3.211 0.745 0.00 0.00 -0.468 OA ENDBRANCH 50 53 ENDBRANCH 49 50 ENDBRANCH 46 49 ENDBRANCH 45 46 BRANCH 45 54 ATOM 54 C LIG 1 9.668 -2.150 0.522 0.00 0.00 +0.028 C BRANCH 54 55 ATOM 55 C LIG 1 11.102 -1.836 0.052 0.00 0.00 -0.015 C ATOM 56 C LIG 1 12.020 -1.435 1.209 0.00 0.00 +0.007 C ATOM 57 C LIG 1 11.686 -3.054 -0.671 0.00 0.00 +0.007 C ENDBRANCH 54 55 ENDBRANCH 45 54 ENDBRANCH 41 45 ENDBRANCH 39 43 ENDBRANCH 35 39 ENDBRANCH 34 37 ENDBRANCH 31 34 ENDBRANCH 1 31 BRANCH 1 58 ATOM 58 C LIG 1 -0.197 -0.090 -1.407 0.00 0.00 +0.028 C BRANCH 58 59 ATOM 59 C LIG 1 -0.186 -1.308 -2.357 0.00 0.00 -0.015 C ATOM 60 C LIG 1 0.311 -0.875 -3.738 0.00 0.00 +0.007 C ATOM 61 C LIG 1 -1.573 -1.945 -2.493 0.00 0.00 +0.007 C ENDBRANCH 58 59 ENDBRANCH 1 58 TORSDOF 26