REMARK Name = BDB043269 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.319 -1.876 0.011 0.00 0.00 -0.308 N ATOM 2 H LIG 1 -0.197 -1.557 -0.803 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -0.441 -1.997 1.156 0.00 0.00 +0.234 C ATOM 4 O LIG 1 0.040 -1.970 2.288 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -1.978 -2.032 0.951 0.00 0.00 +0.162 C BRANCH 5 6 ATOM 6 N LIG 1 -2.496 -0.661 1.132 0.00 0.00 -0.288 N ATOM 7 C LIG 1 -2.162 0.344 0.233 0.00 0.00 +0.237 C ATOM 8 O LIG 1 -1.403 0.142 -0.719 0.00 0.00 -0.274 OA ATOM 9 C LIG 1 -2.885 1.688 0.425 0.00 0.00 +0.170 C ATOM 10 C LIG 1 -3.058 2.085 1.909 0.00 0.00 +0.050 C ATOM 11 C LIG 1 -3.128 0.902 2.894 0.00 0.00 +0.029 C ATOM 12 C LIG 1 -3.445 -0.410 2.205 0.00 0.00 +0.109 C BRANCH 10 13 ATOM 13 C LIG 1 -1.999 3.088 2.351 0.00 0.00 -0.042 A ATOM 14 C LIG 1 -2.369 4.405 2.665 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -1.413 5.332 3.087 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -0.078 4.956 3.204 0.00 0.00 +0.000 A ATOM 17 C LIG 1 0.302 3.654 2.893 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -0.646 2.728 2.457 0.00 0.00 +0.004 A ENDBRANCH 10 13 BRANCH 9 19 ATOM 19 N LIG 1 -4.178 1.557 -0.252 0.00 0.00 -0.269 N ATOM 20 H LIG 1 -4.841 0.858 0.047 0.00 0.00 +0.153 HD ATOM 21 C LIG 1 -4.368 1.968 -1.535 0.00 0.00 +0.401 C ATOM 22 O LIG 1 -3.601 2.662 -2.179 0.00 0.00 -0.226 OA BRANCH 21 23 ATOM 23 O LIG 1 -5.550 1.469 -1.964 0.00 0.00 -0.445 OA BRANCH 23 24 ATOM 24 C LIG 1 -6.030 1.754 -3.304 0.00 0.00 +0.107 C ATOM 25 C LIG 1 -5.087 1.184 -4.369 0.00 0.00 +0.055 C ATOM 26 C LIG 1 -6.277 3.254 -3.498 0.00 0.00 +0.055 C ATOM 27 C LIG 1 -7.377 1.022 -3.397 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 -2.518 -2.699 -0.325 0.00 0.00 +0.032 C BRANCH 28 29 ATOM 29 C LIG 1 -2.182 -4.191 -0.398 0.00 0.00 +0.002 C BRANCH 29 30 ATOM 30 C LIG 1 -2.859 -4.859 -1.594 0.00 0.00 -0.003 C ATOM 31 C LIG 1 -2.502 -6.334 -1.678 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 1.749 -1.531 0.051 0.00 0.00 +0.102 C BRANCH 32 33 ATOM 33 C LIG 1 2.061 -0.569 -1.145 0.00 0.00 +0.135 C BRANCH 33 34 ATOM 34 O LIG 1 1.286 0.629 -1.079 0.00 0.00 -0.390 OA ATOM 35 H LIG 1 0.355 0.397 -0.877 0.00 0.00 +0.210 HD ENDBRANCH 33 34 BRANCH 33 36 ATOM 36 C LIG 1 3.530 -0.142 -1.319 0.00 0.00 +0.046 C BRANCH 36 37 ATOM 37 C LIG 1 4.206 0.511 -0.089 0.00 0.00 +0.080 C BRANCH 37 40 ATOM 38 N LIG 1 3.224 2.743 -0.453 0.00 0.00 -0.315 N ATOM 39 H LIG 1 3.070 2.428 -1.402 0.00 0.00 +0.149 HD ATOM 40 C LIG 1 3.433 1.722 0.452 0.00 0.00 +0.216 C ATOM 41 O LIG 1 3.104 1.789 1.635 0.00 0.00 -0.276 OA BRANCH 38 42 ATOM 42 C LIG 1 2.445 3.902 -0.061 0.00 0.00 +0.104 C BRANCH 42 43 ATOM 43 C LIG 1 2.551 5.010 -1.105 0.00 0.00 +0.018 C BRANCH 43 45 ATOM 44 C LIG 1 2.199 6.995 0.452 0.00 0.00 +0.004 C ATOM 45 C LIG 1 1.703 6.237 -0.769 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 5.684 0.924 -0.375 0.00 0.00 -0.005 C ATOM 47 C LIG 1 6.532 -0.240 -0.903 0.00 0.00 +0.008 C ATOM 48 C LIG 1 6.364 1.483 0.885 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 2.652 -2.790 -0.012 0.00 0.00 +0.028 C BRANCH 49 50 ATOM 50 C LIG 1 2.537 -3.795 1.164 0.00 0.00 -0.009 C ATOM 51 C LIG 1 3.892 -4.500 1.411 0.00 0.00 +0.003 C ATOM 52 C LIG 1 4.067 -5.729 0.528 0.00 0.00 +0.000 C ATOM 53 C LIG 1 2.998 -6.785 0.808 0.00 0.00 +0.000 C ATOM 54 C LIG 1 1.741 -6.214 1.462 0.00 0.00 +0.000 C ATOM 55 C LIG 1 1.410 -4.825 0.927 0.00 0.00 +0.003 C ENDBRANCH 49 50 ENDBRANCH 32 49 ENDBRANCH 1 32 TORSDOF 21