REMARK Name = BDB033871 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.141 -0.776 0.283 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -1.504 -0.903 0.187 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -1.963 -1.780 0.416 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 0.441 0.290 0.079 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -2.375 0.218 -0.139 0.00 0.00 +0.159 C BRANCH 5 6 ATOM 6 C LIG 1 -3.770 -0.067 0.453 0.00 0.00 +0.234 C ATOM 7 N LIG 1 -4.653 0.984 0.358 0.00 0.00 -0.303 N ATOM 8 H LIG 1 -4.279 1.908 0.205 0.00 0.00 +0.150 HD ATOM 9 O LIG 1 -4.056 -1.160 0.941 0.00 0.00 -0.274 OA BRANCH 7 10 ATOM 10 C LIG 1 -5.960 0.935 0.998 0.00 0.00 +0.134 C BRANCH 10 11 ATOM 11 C LIG 1 -5.820 1.569 2.380 0.00 0.00 -0.023 A ATOM 12 C LIG 1 -5.683 0.748 3.511 0.00 0.00 +0.006 A ATOM 13 C LIG 1 -5.514 1.306 4.780 0.00 0.00 +0.000 A ATOM 14 C LIG 1 -5.470 2.690 4.934 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -5.592 3.519 3.821 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -5.760 2.964 2.551 0.00 0.00 +0.006 A ENDBRANCH 10 11 BRANCH 10 17 ATOM 17 C LIG 1 -7.061 1.552 0.132 0.00 0.00 -0.023 A ATOM 18 C LIG 1 -6.848 1.943 -1.202 0.00 0.00 +0.006 A ATOM 19 C LIG 1 -7.889 2.472 -1.970 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -9.163 2.609 -1.425 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -9.401 2.210 -0.113 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -8.362 1.681 0.656 0.00 0.00 +0.006 A ENDBRANCH 10 17 ENDBRANCH 7 10 ENDBRANCH 5 6 BRANCH 5 23 ATOM 23 C LIG 1 -2.433 0.487 -1.652 0.00 0.00 +0.032 C BRANCH 23 24 ATOM 24 C LIG 1 -3.005 -0.685 -2.463 0.00 0.00 +0.003 C BRANCH 24 25 ATOM 25 C LIG 1 -3.020 -0.428 -3.975 0.00 0.00 +0.015 C BRANCH 25 26 ATOM 26 C LIG 1 -3.999 0.671 -4.388 0.00 0.00 +0.077 C BRANCH 26 27 ATOM 27 N LIG 1 -4.049 0.812 -5.839 0.00 0.00 -0.330 NA ATOM 28 H LIG 1 -4.341 -0.071 -6.258 0.00 0.00 +0.118 HD ATOM 29 H LIG 1 -3.110 0.990 -6.199 0.00 0.00 +0.118 HD ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 5 23 ENDBRANCH 2 5 BRANCH 1 30 ATOM 30 C LIG 1 0.607 -2.067 0.693 0.00 0.00 +0.162 C BRANCH 30 32 ATOM 31 C LIG 1 2.651 -2.100 -0.693 0.00 0.00 +0.234 C ATOM 32 N LIG 1 2.037 -1.827 0.514 0.00 0.00 -0.302 N ATOM 33 H LIG 1 2.419 -1.059 1.052 0.00 0.00 +0.150 HD ATOM 34 O LIG 1 2.106 -2.729 -1.599 0.00 0.00 -0.274 OA BRANCH 31 35 ATOM 35 C LIG 1 4.053 -1.487 -0.844 0.00 0.00 +0.168 C BRANCH 35 37 ATOM 36 C LIG 1 5.562 -3.385 -1.278 0.00 0.00 +0.213 C ATOM 37 N LIG 1 4.813 -2.333 -1.764 0.00 0.00 -0.304 N ATOM 38 H LIG 1 4.402 -2.466 -2.683 0.00 0.00 +0.149 HD ATOM 39 O LIG 1 5.768 -3.568 -0.084 0.00 0.00 -0.276 OA BRANCH 36 41 ATOM 40 C LIG 1 6.899 -5.449 -1.833 0.00 0.00 +0.013 C ATOM 41 C LIG 1 6.108 -4.274 -2.378 0.00 0.00 +0.092 C ENDBRANCH 36 41 ENDBRANCH 35 37 BRANCH 35 42 ATOM 42 C LIG 1 3.887 -0.059 -1.367 0.00 0.00 +0.127 C BRANCH 42 43 ATOM 43 C LIG 1 5.153 0.708 -1.270 0.00 0.00 +0.199 A ATOM 44 O LIG 1 5.539 1.081 -0.008 0.00 0.00 -0.440 OA ATOM 45 C LIG 1 6.700 1.769 -0.213 0.00 0.00 +0.159 A ATOM 46 C LIG 1 6.948 1.782 -1.575 0.00 0.00 +0.110 A ATOM 47 C LIG 1 8.091 2.436 -2.046 0.00 0.00 +0.035 A ATOM 48 C LIG 1 8.930 3.050 -1.102 0.00 0.00 +0.048 A ATOM 49 C LIG 1 8.646 3.017 0.274 0.00 0.00 +0.124 A ATOM 50 C LIG 1 7.506 2.362 0.754 0.00 0.00 +0.094 A ATOM 51 N LIG 1 5.953 1.109 -2.239 0.00 0.00 -0.213 NA BRANCH 49 52 ATOM 52 O LIG 1 9.569 3.669 1.050 0.00 0.00 -0.495 OA ATOM 53 C LIG 1 9.337 3.678 2.453 0.00 0.00 +0.277 C ENDBRANCH 49 52 ENDBRANCH 42 43 ENDBRANCH 35 42 ENDBRANCH 31 35 ENDBRANCH 30 32 BRANCH 30 54 ATOM 54 C LIG 1 0.260 -2.510 2.138 0.00 0.00 +0.015 C ATOM 55 C LIG 1 0.854 -3.897 2.414 0.00 0.00 +0.010 C BRANCH 54 56 ATOM 56 C LIG 1 0.707 -1.481 3.200 0.00 0.00 +0.002 C ATOM 57 C LIG 1 0.188 -1.790 4.598 0.00 0.00 +0.004 C ENDBRANCH 54 56 ENDBRANCH 30 54 ENDBRANCH 1 30 TORSDOF 20