REMARK Name = BDB015814 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.683 0.260 1.842 0.00 0.00 +0.106 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 1.713 -0.598 1.253 0.00 0.00 -0.308 N ATOM 3 H LIG 1 1.476 -1.584 1.264 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 3.041 -0.244 1.215 0.00 0.00 +0.234 C ATOM 5 O LIG 1 3.449 0.867 1.551 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C LIG 1 3.988 -1.362 0.720 0.00 0.00 +0.161 C BRANCH 6 7 ATOM 7 N LIG 1 5.092 -0.705 0.029 0.00 0.00 -0.302 N ATOM 8 H LIG 1 5.690 -0.110 0.601 0.00 0.00 +0.150 HD ATOM 9 C LIG 1 4.990 -0.343 -1.302 0.00 0.00 +0.234 C ATOM 10 O LIG 1 4.134 -0.805 -2.054 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 6.079 0.660 -1.754 0.00 0.00 +0.162 C BRANCH 11 12 ATOM 12 N LIG 1 7.361 -0.034 -1.764 0.00 0.00 -0.270 N ATOM 13 H LIG 1 7.548 -0.704 -2.496 0.00 0.00 +0.153 HD ATOM 14 C LIG 1 8.063 -0.252 -0.620 0.00 0.00 +0.401 C ATOM 15 O LIG 1 7.801 0.252 0.461 0.00 0.00 -0.226 OA BRANCH 14 16 ATOM 16 O LIG 1 9.041 -1.149 -0.873 0.00 0.00 -0.445 OA BRANCH 16 17 ATOM 17 C LIG 1 9.854 -1.678 0.204 0.00 0.00 +0.107 C ATOM 18 C LIG 1 10.846 -2.628 -0.489 0.00 0.00 +0.055 C ATOM 19 C LIG 1 8.999 -2.493 1.182 0.00 0.00 +0.055 C ATOM 20 C LIG 1 10.648 -0.573 0.912 0.00 0.00 +0.055 C ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 21 ATOM 21 C LIG 1 5.753 1.238 -3.139 0.00 0.00 +0.035 C BRANCH 21 22 ATOM 22 C LIG 1 6.720 2.339 -3.617 0.00 0.00 -0.015 C ATOM 23 C LIG 1 6.695 3.573 -2.713 0.00 0.00 +0.007 C ATOM 24 C LIG 1 6.372 2.747 -5.053 0.00 0.00 +0.007 C ENDBRANCH 21 22 ENDBRANCH 11 21 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 25 ATOM 25 C LIG 1 4.505 -2.275 1.856 0.00 0.00 +0.012 C ATOM 26 C LIG 1 3.402 -3.173 2.423 0.00 0.00 +0.009 C ATOM 27 C LIG 1 5.185 -1.514 3.000 0.00 0.00 +0.009 C ENDBRANCH 6 25 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 28 ATOM 28 C LIG 1 -0.614 -0.572 2.060 0.00 0.00 +0.135 C BRANCH 28 29 ATOM 29 O LIG 1 -0.239 -1.924 2.404 0.00 0.00 -0.390 OA ATOM 30 H LIG 1 -1.077 -2.432 2.408 0.00 0.00 +0.210 HD ENDBRANCH 28 29 BRANCH 28 31 ATOM 31 C LIG 1 -1.492 -0.038 3.207 0.00 0.00 +0.042 C BRANCH 31 32 ATOM 32 C LIG 1 -2.810 0.564 2.731 0.00 0.00 +0.098 C BRANCH 32 35 ATOM 33 N LIG 1 -4.809 0.143 1.466 0.00 0.00 -0.304 N ATOM 34 H LIG 1 -4.874 1.157 1.441 0.00 0.00 +0.149 HD ATOM 35 C LIG 1 -3.689 -0.436 2.004 0.00 0.00 +0.214 C ATOM 36 O LIG 1 -3.425 -1.630 1.914 0.00 0.00 -0.276 OA BRANCH 33 37 ATOM 37 C LIG 1 -5.717 -0.560 0.567 0.00 0.00 +0.162 C BRANCH 37 38 ATOM 38 C LIG 1 -6.145 0.466 -0.510 0.00 0.00 +0.234 C ATOM 39 N LIG 1 -6.868 -0.048 -1.563 0.00 0.00 -0.310 N ATOM 40 H LIG 1 -7.124 -1.027 -1.548 0.00 0.00 +0.149 HD ATOM 41 O LIG 1 -5.873 1.664 -0.413 0.00 0.00 -0.274 OA BRANCH 39 42 ATOM 42 C LIG 1 -7.520 0.817 -2.526 0.00 0.00 +0.144 C BRANCH 42 43 ATOM 43 C LIG 1 -8.924 1.127 -2.111 0.00 0.00 +0.027 A ATOM 44 C LIG 1 -10.050 0.462 -2.568 0.00 0.00 +0.124 A ATOM 45 N LIG 1 -11.284 0.761 -2.139 0.00 0.00 -0.218 NA ATOM 46 C LIG 1 -11.411 1.734 -1.219 0.00 0.00 +0.128 A ATOM 47 C LIG 1 -12.792 2.052 -0.735 0.00 0.00 +0.088 C ATOM 48 N LIG 1 -10.387 2.425 -0.698 0.00 0.00 -0.240 NA ATOM 49 C LIG 1 -9.167 2.107 -1.162 0.00 0.00 +0.121 A BRANCH 44 50 ATOM 50 N LIG 1 -9.978 -0.533 -3.548 0.00 0.00 -0.343 N ATOM 51 H LIG 1 -9.710 -0.130 -4.440 0.00 0.00 +0.144 HD ATOM 52 H LIG 1 -9.319 -1.256 -3.293 0.00 0.00 +0.144 HD ENDBRANCH 44 50 ENDBRANCH 42 43 ENDBRANCH 39 42 ENDBRANCH 37 38 BRANCH 37 53 ATOM 53 C LIG 1 -6.943 -1.166 1.300 0.00 0.00 +0.015 C ATOM 54 C LIG 1 -6.532 -2.383 2.138 0.00 0.00 +0.010 C BRANCH 53 56 ATOM 55 C LIG 1 -9.010 -0.623 2.722 0.00 0.00 +0.004 C ATOM 56 C LIG 1 -7.690 -0.118 2.154 0.00 0.00 +0.002 C ENDBRANCH 53 56 ENDBRANCH 37 53 ENDBRANCH 33 37 ENDBRANCH 32 35 ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 1 28 BRANCH 1 57 ATOM 57 C LIG 1 0.427 1.570 1.048 0.00 0.00 +0.060 C BRANCH 57 58 ATOM 58 C LIG 1 -0.160 1.411 -0.343 0.00 0.00 -0.046 A ATOM 59 C LIG 1 -1.450 1.879 -0.631 0.00 0.00 +0.004 A ATOM 60 C LIG 1 -2.002 1.719 -1.904 0.00 0.00 +0.000 A ATOM 61 C LIG 1 -1.263 1.105 -2.913 0.00 0.00 +0.000 A ATOM 62 C LIG 1 0.034 0.667 -2.652 0.00 0.00 +0.000 A ATOM 63 C LIG 1 0.581 0.818 -1.376 0.00 0.00 +0.004 A ENDBRANCH 57 58 ENDBRANCH 1 57 TORSDOF 24