REMARK Name = BDB054112 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.127 -1.641 0.311 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -0.779 -1.410 0.429 0.00 0.00 -0.310 N ATOM 3 H LIG 1 -0.328 -0.699 -0.135 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -2.649 -2.668 0.753 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 0.136 -2.363 1.058 0.00 0.00 +0.087 C ATOM 6 C LIG 1 1.403 -1.615 1.503 0.00 0.00 +0.106 C ATOM 7 N LIG 1 2.049 -0.965 0.346 0.00 0.00 -0.300 NA ATOM 8 C LIG 1 2.304 -1.899 -0.762 0.00 0.00 +0.084 C ATOM 9 C LIG 1 1.893 -3.350 -0.501 0.00 0.00 +0.017 C ATOM 10 C LIG 1 0.487 -3.494 0.079 0.00 0.00 +0.025 C BRANCH 7 11 ATOM 11 C LIG 1 3.239 -0.190 0.773 0.00 0.00 +0.097 C BRANCH 11 12 ATOM 12 C LIG 1 3.687 0.940 -0.209 0.00 0.00 +0.063 C BRANCH 12 13 ATOM 13 C LIG 1 4.410 2.083 0.510 0.00 0.00 -0.039 A ATOM 14 C LIG 1 4.135 3.413 0.138 0.00 0.00 +0.004 A ATOM 15 C LIG 1 4.782 4.479 0.763 0.00 0.00 +0.000 A ATOM 16 C LIG 1 5.720 4.234 1.765 0.00 0.00 +0.000 A ATOM 17 C LIG 1 6.014 2.927 2.137 0.00 0.00 +0.000 A ATOM 18 C LIG 1 5.369 1.858 1.511 0.00 0.00 +0.004 A ENDBRANCH 12 13 BRANCH 12 19 ATOM 19 C LIG 1 4.490 0.473 -1.416 0.00 0.00 -0.039 A ATOM 20 C LIG 1 4.091 0.859 -2.708 0.00 0.00 +0.004 A ATOM 21 C LIG 1 4.827 0.467 -3.828 0.00 0.00 +0.000 A ATOM 22 C LIG 1 5.968 -0.317 -3.677 0.00 0.00 +0.000 A ATOM 23 C LIG 1 6.381 -0.705 -2.404 0.00 0.00 +0.000 A ATOM 24 C LIG 1 5.653 -0.308 -1.280 0.00 0.00 +0.004 A ENDBRANCH 12 19 ENDBRANCH 11 12 ENDBRANCH 7 11 ENDBRANCH 2 5 BRANCH 1 25 ATOM 25 C LIG 1 -2.927 -0.603 -0.530 0.00 0.00 +0.162 C BRANCH 25 26 ATOM 26 C LIG 1 -2.454 0.872 -0.490 0.00 0.00 +0.018 C ATOM 27 C LIG 1 -3.248 1.766 -1.467 0.00 0.00 +0.006 C ATOM 28 C LIG 1 -3.067 3.265 -1.202 0.00 0.00 +0.000 C ATOM 29 C LIG 1 -1.732 3.579 -0.534 0.00 0.00 +0.000 C ATOM 30 C LIG 1 -1.570 2.849 0.803 0.00 0.00 +0.000 C ATOM 31 C LIG 1 -2.373 1.546 0.883 0.00 0.00 +0.006 C ENDBRANCH 25 26 BRANCH 25 33 ATOM 32 C LIG 1 -5.010 -0.730 0.849 0.00 0.00 +0.230 C ATOM 33 N LIG 1 -4.356 -0.857 -0.367 0.00 0.00 -0.302 N ATOM 34 H LIG 1 -4.704 -1.687 -0.843 0.00 0.00 +0.150 HD ATOM 35 O LIG 1 -4.590 -0.091 1.803 0.00 0.00 -0.274 OA BRANCH 32 36 ATOM 36 C LIG 1 -6.351 -1.512 0.864 0.00 0.00 +0.137 C ATOM 37 C LIG 1 -6.820 -1.720 2.305 0.00 0.00 +0.034 C BRANCH 36 39 ATOM 38 C LIG 1 -7.359 -3.561 -0.037 0.00 0.00 +0.101 C ATOM 39 N LIG 1 -6.140 -2.779 0.117 0.00 0.00 -0.309 NA ATOM 40 H LIG 1 -5.435 -3.334 0.619 0.00 0.00 +0.122 HD ENDBRANCH 36 39 ENDBRANCH 32 36 ENDBRANCH 25 33 ENDBRANCH 1 25 TORSDOF 10