REMARK Name = BDB060888 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.011 -1.156 2.816 0.00 0.00 +0.260 C ATOM 2 N LIG 1 -0.581 -0.533 1.730 0.00 0.00 -0.310 N ATOM 3 H LIG 1 0.066 -0.237 1.001 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -0.581 -1.460 3.851 0.00 0.00 -0.269 OA ENDROOT BRANCH 1 6 ATOM 5 C LIG 1 2.081 -2.467 3.567 0.00 0.00 +0.073 C ATOM 6 C LIG 1 1.480 -1.453 2.636 0.00 0.00 +0.118 C ATOM 7 N LIG 1 2.108 -0.774 1.717 0.00 0.00 -0.181 NA BRANCH 7 8 ATOM 8 N LIG 1 3.449 -0.967 1.569 0.00 0.00 -0.215 N ATOM 9 H LIG 1 3.982 -1.469 2.276 0.00 0.00 +0.176 HD BRANCH 8 10 ATOM 10 C LIG 1 4.236 -0.265 0.711 0.00 0.00 +0.178 A ATOM 11 S LIG 1 3.617 0.810 -0.491 0.00 0.00 -0.059 S ATOM 12 C LIG 1 5.215 1.188 -0.975 0.00 0.00 +0.077 A ATOM 13 C LIG 1 6.120 0.482 -0.210 0.00 0.00 +0.080 A ATOM 14 N LIG 1 5.547 -0.356 0.737 0.00 0.00 -0.224 NA BRANCH 13 15 ATOM 15 C LIG 1 7.569 0.560 -0.367 0.00 0.00 +0.001 A ATOM 16 C LIG 1 8.363 -0.533 0.006 0.00 0.00 +0.010 A ATOM 17 C LIG 1 9.754 -0.492 -0.138 0.00 0.00 +0.009 A ATOM 18 C LIG 1 10.392 0.648 -0.648 0.00 0.00 -0.018 A ATOM 19 C LIG 1 9.595 1.745 -1.008 0.00 0.00 +0.009 A ATOM 20 C LIG 1 8.202 1.703 -0.872 0.00 0.00 +0.010 A BRANCH 18 21 ATOM 21 C LIG 1 11.853 0.694 -0.799 0.00 0.00 -0.018 A ATOM 22 C LIG 1 12.522 -0.221 -1.628 0.00 0.00 +0.008 A ATOM 23 C LIG 1 13.910 -0.176 -1.775 0.00 0.00 +0.001 A ATOM 24 C LIG 1 14.652 0.786 -1.094 0.00 0.00 +0.000 A ATOM 25 C LIG 1 14.008 1.701 -0.265 0.00 0.00 +0.001 A ATOM 26 C LIG 1 12.619 1.656 -0.121 0.00 0.00 +0.008 A ENDBRANCH 18 21 ENDBRANCH 13 15 ENDBRANCH 8 10 ENDBRANCH 7 8 ENDBRANCH 1 6 BRANCH 2 27 ATOM 27 C LIG 1 -1.935 -0.031 1.739 0.00 0.00 +0.104 C BRANCH 27 28 ATOM 28 C LIG 1 -2.989 -1.130 1.610 0.00 0.00 +0.020 C BRANCH 28 29 ATOM 29 C LIG 1 -2.881 -1.897 0.286 0.00 0.00 +0.020 C BRANCH 29 30 ATOM 30 C LIG 1 -3.945 -2.990 0.156 0.00 0.00 +0.101 C BRANCH 30 31 ATOM 31 N LIG 1 -5.287 -2.436 0.028 0.00 0.00 -0.343 N ATOM 32 H LIG 1 -5.625 -1.980 0.883 0.00 0.00 +0.146 HD BRANCH 31 33 ATOM 33 C LIG 1 -5.730 -1.809 -1.131 0.00 0.00 +0.040 A ATOM 34 C LIG 1 -6.721 -0.834 -1.089 0.00 0.00 +0.070 A ATOM 35 C LIG 1 -7.381 -0.205 0.058 0.00 0.00 +0.256 C ATOM 36 N LIG 1 -8.255 0.723 -0.442 0.00 0.00 -0.222 N ATOM 37 C LIG 1 -8.259 0.718 -1.807 0.00 0.00 +0.255 C ATOM 38 O LIG 1 -8.949 1.361 -2.575 0.00 0.00 -0.270 OA ATOM 39 O LIG 1 -7.138 -0.464 1.224 0.00 0.00 -0.269 OA ATOM 40 C LIG 1 -7.249 -0.249 -2.228 0.00 0.00 +0.051 A ATOM 41 C LIG 1 -6.832 -0.598 -3.495 0.00 0.00 +0.014 A ATOM 42 C LIG 1 -5.843 -1.576 -3.583 0.00 0.00 +0.003 A ATOM 43 C LIG 1 -5.309 -2.175 -2.420 0.00 0.00 +0.024 A BRANCH 36 44 ATOM 44 C LIG 1 -9.191 1.456 0.397 0.00 0.00 +0.171 C ATOM 45 C LIG 1 -10.558 0.765 0.358 0.00 0.00 +0.240 C ATOM 46 O LIG 1 -10.720 -0.418 0.065 0.00 0.00 -0.273 OA ATOM 47 N LIG 1 -11.628 1.539 0.750 0.00 0.00 -0.255 N ATOM 48 H LIG 1 -12.530 1.081 0.740 0.00 0.00 +0.158 HD ATOM 49 C LIG 1 -11.640 2.885 1.020 0.00 0.00 +0.219 C ATOM 50 O LIG 1 -12.684 3.464 1.304 0.00 0.00 -0.275 OA ATOM 51 C LIG 1 -10.303 3.590 1.010 0.00 0.00 +0.098 C ATOM 52 C LIG 1 -9.338 2.931 0.036 0.00 0.00 +0.041 C ENDBRANCH 36 44 ENDBRANCH 31 33 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 2 27 TORSDOF 12