REMARK Name = BDB043271 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.242 -1.695 -0.091 0.00 0.00 -0.308 N ATOM 2 H LIG 1 0.014 -1.005 -0.816 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -0.813 -2.037 0.727 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -0.674 -2.450 1.877 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -2.215 -1.784 0.130 0.00 0.00 +0.162 C BRANCH 5 6 ATOM 6 N LIG 1 -2.551 -0.343 0.262 0.00 0.00 -0.288 N ATOM 7 C LIG 1 -1.963 0.578 -0.605 0.00 0.00 +0.237 C ATOM 8 O LIG 1 -1.268 0.224 -1.565 0.00 0.00 -0.274 OA ATOM 9 C LIG 1 -2.276 2.073 -0.405 0.00 0.00 +0.170 C ATOM 10 C LIG 1 -2.667 2.453 1.038 0.00 0.00 +0.050 C ATOM 11 C LIG 1 -3.654 1.456 1.632 0.00 0.00 +0.029 C ATOM 12 C LIG 1 -3.032 0.067 1.582 0.00 0.00 +0.109 C BRANCH 10 13 ATOM 13 C LIG 1 -3.063 3.912 1.193 0.00 0.00 -0.042 A ATOM 14 C LIG 1 -2.076 4.856 1.530 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -2.391 6.210 1.651 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -3.697 6.643 1.429 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -4.686 5.722 1.088 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -4.373 4.366 0.972 0.00 0.00 +0.004 A ENDBRANCH 10 13 BRANCH 9 19 ATOM 19 N LIG 1 -3.118 2.592 -1.485 0.00 0.00 -0.269 N ATOM 20 H LIG 1 -2.853 3.486 -1.878 0.00 0.00 +0.153 HD ATOM 21 C LIG 1 -4.379 2.229 -1.840 0.00 0.00 +0.401 C ATOM 22 O LIG 1 -5.026 2.904 -2.628 0.00 0.00 -0.226 OA BRANCH 21 23 ATOM 23 O LIG 1 -4.799 1.090 -1.248 0.00 0.00 -0.445 OA BRANCH 23 24 ATOM 24 C LIG 1 -6.108 0.538 -1.545 0.00 0.00 +0.107 C ATOM 25 C LIG 1 -7.234 1.528 -1.216 0.00 0.00 +0.055 C ATOM 26 C LIG 1 -6.250 -0.677 -0.615 0.00 0.00 +0.055 C ATOM 27 C LIG 1 -6.172 0.058 -2.998 0.00 0.00 +0.055 C ENDBRANCH 23 24 ENDBRANCH 21 23 ENDBRANCH 9 19 ENDBRANCH 5 6 BRANCH 5 28 ATOM 28 C LIG 1 -2.412 -2.389 -1.275 0.00 0.00 +0.032 C BRANCH 28 29 ATOM 29 C LIG 1 -2.349 -3.924 -1.319 0.00 0.00 +0.002 C BRANCH 29 30 ATOM 30 C LIG 1 -3.477 -4.630 -0.562 0.00 0.00 -0.003 C ATOM 31 C LIG 1 -3.005 -5.263 0.742 0.00 0.00 +0.004 C ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 5 28 ENDBRANCH 3 5 BRANCH 1 32 ATOM 32 C LIG 1 1.626 -1.629 0.390 0.00 0.00 +0.102 C BRANCH 32 33 ATOM 33 C LIG 1 2.481 -0.834 -0.634 0.00 0.00 +0.135 C BRANCH 33 34 ATOM 34 O LIG 1 1.807 0.395 -0.919 0.00 0.00 -0.390 OA ATOM 35 H LIG 1 2.278 0.846 -1.640 0.00 0.00 +0.210 HD ENDBRANCH 33 34 BRANCH 33 36 ATOM 36 C LIG 1 3.930 -0.542 -0.199 0.00 0.00 +0.046 C BRANCH 36 37 ATOM 37 C LIG 1 4.098 0.336 1.068 0.00 0.00 +0.080 C BRANCH 37 40 ATOM 38 N LIG 1 4.097 2.430 -0.229 0.00 0.00 -0.315 N ATOM 39 H LIG 1 4.990 2.105 -0.578 0.00 0.00 +0.149 HD ATOM 40 C LIG 1 3.546 1.750 0.840 0.00 0.00 +0.216 C ATOM 41 O LIG 1 2.701 2.240 1.586 0.00 0.00 -0.276 OA BRANCH 38 42 ATOM 42 C LIG 1 3.763 3.822 -0.462 0.00 0.00 +0.104 C BRANCH 42 43 ATOM 43 C LIG 1 4.085 4.227 -1.898 0.00 0.00 +0.018 C BRANCH 43 45 ATOM 44 C LIG 1 4.581 6.693 -1.501 0.00 0.00 +0.004 C ATOM 45 C LIG 1 3.705 5.674 -2.212 0.00 0.00 -0.002 C ENDBRANCH 43 45 ENDBRANCH 42 43 ENDBRANCH 38 42 ENDBRANCH 37 40 BRANCH 37 46 ATOM 46 C LIG 1 5.579 0.401 1.552 0.00 0.00 -0.005 C ATOM 47 C LIG 1 6.122 -0.982 1.938 0.00 0.00 +0.008 C ATOM 48 C LIG 1 5.734 1.335 2.762 0.00 0.00 +0.008 C ENDBRANCH 37 46 ENDBRANCH 36 37 ENDBRANCH 33 36 ENDBRANCH 32 33 BRANCH 32 49 ATOM 49 C LIG 1 2.178 -3.036 0.725 0.00 0.00 +0.028 C BRANCH 49 50 ATOM 50 C LIG 1 2.160 -4.051 -0.451 0.00 0.00 -0.009 C ATOM 51 C LIG 1 1.717 -5.448 0.029 0.00 0.00 +0.003 C ATOM 52 C LIG 1 2.771 -6.136 0.893 0.00 0.00 +0.000 C ATOM 53 C LIG 1 4.107 -6.240 0.164 0.00 0.00 +0.000 C ATOM 54 C LIG 1 4.585 -4.884 -0.343 0.00 0.00 +0.000 C ATOM 55 C LIG 1 3.515 -4.173 -1.173 0.00 0.00 +0.003 C ENDBRANCH 49 50 ENDBRANCH 32 49 ENDBRANCH 1 32 TORSDOF 21