REMARK Name = BDB025563 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.687 -0.252 -1.563 0.00 0.00 +0.241 C ATOM 2 N LIG 1 2.414 -1.010 -0.441 0.00 0.00 -0.286 N ATOM 3 C LIG 1 1.373 -2.033 -0.484 0.00 0.00 +0.164 C ATOM 4 C LIG 1 1.671 -2.914 0.724 0.00 0.00 +0.065 C ATOM 5 C LIG 1 2.223 -1.918 1.745 0.00 0.00 +0.134 C ATOM 6 C LIG 1 3.005 -0.918 0.886 0.00 0.00 +0.140 C ATOM 7 O LIG 1 2.090 -0.481 -2.618 0.00 0.00 -0.273 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 -0.024 -1.391 -0.349 0.00 0.00 +0.234 C ATOM 9 N LIG 1 -1.064 -2.228 -0.683 0.00 0.00 -0.302 N ATOM 10 H LIG 1 -0.880 -3.081 -1.207 0.00 0.00 +0.150 HD ATOM 11 O LIG 1 -0.205 -0.257 0.092 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 -2.450 -1.757 -0.694 0.00 0.00 +0.163 C BRANCH 12 13 ATOM 13 C LIG 1 -3.227 -2.705 -1.626 0.00 0.00 +0.231 C ATOM 14 O LIG 1 -2.772 -3.784 -2.005 0.00 0.00 -0.274 OA ATOM 15 N LIG 1 -4.463 -2.296 -2.028 0.00 0.00 -0.328 N ATOM 16 H LIG 1 -4.992 -2.904 -2.639 0.00 0.00 +0.145 HD ATOM 17 H LIG 1 -4.888 -1.430 -1.720 0.00 0.00 +0.145 HD ENDBRANCH 12 13 BRANCH 12 18 ATOM 18 C LIG 1 -3.043 -1.753 0.726 0.00 0.00 +0.067 C BRANCH 18 19 ATOM 19 C LIG 1 -4.288 -0.907 0.862 0.00 0.00 -0.045 A ATOM 20 C LIG 1 -5.533 -1.499 1.099 0.00 0.00 +0.004 A ATOM 21 C LIG 1 -6.684 -0.711 1.203 0.00 0.00 +0.009 A ATOM 22 C LIG 1 -6.621 0.686 1.081 0.00 0.00 -0.018 A ATOM 23 C LIG 1 -5.365 1.270 0.855 0.00 0.00 +0.009 A ATOM 24 C LIG 1 -4.212 0.486 0.750 0.00 0.00 +0.004 A BRANCH 22 25 ATOM 25 C LIG 1 -7.834 1.514 1.194 0.00 0.00 -0.018 A ATOM 26 C LIG 1 -7.894 2.592 2.092 0.00 0.00 +0.008 A ATOM 27 C LIG 1 -9.045 3.378 2.200 0.00 0.00 +0.001 A ATOM 28 C LIG 1 -10.156 3.099 1.409 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -10.118 2.036 0.512 0.00 0.00 +0.001 A ATOM 30 C LIG 1 -8.967 1.250 0.406 0.00 0.00 +0.008 A ENDBRANCH 22 25 ENDBRANCH 18 19 ENDBRANCH 12 18 ENDBRANCH 9 12 ENDBRANCH 3 8 BRANCH 5 31 ATOM 31 O LIG 1 3.040 -2.567 2.706 0.00 0.00 -0.390 OA ATOM 32 H LIG 1 3.730 -3.071 2.240 0.00 0.00 +0.210 HD ENDBRANCH 5 31 BRANCH 1 33 ATOM 33 C LIG 1 3.710 0.891 -1.439 0.00 0.00 +0.197 C BRANCH 33 34 ATOM 34 N LIG 1 5.048 0.340 -1.275 0.00 0.00 -0.239 N ATOM 35 N LIG 1 5.520 -0.617 -2.091 0.00 0.00 -0.064 NA ATOM 36 N LIG 1 6.746 -0.922 -1.684 0.00 0.00 -0.129 NA ATOM 37 C LIG 1 7.048 -0.130 -0.610 0.00 0.00 +0.119 A ATOM 38 C LIG 1 5.977 0.687 -0.332 0.00 0.00 +0.140 A BRANCH 37 39 ATOM 39 C LIG 1 8.400 -0.173 0.160 0.00 0.00 +0.041 A ATOM 40 S LIG 1 9.674 -1.231 -0.257 0.00 0.00 -0.095 S ATOM 41 C LIG 1 10.662 -0.639 1.009 0.00 0.00 +0.046 A ATOM 42 C LIG 1 10.032 0.347 1.735 0.00 0.00 +0.008 A ATOM 43 C LIG 1 8.719 0.618 1.243 0.00 0.00 +0.018 A ENDBRANCH 37 39 ENDBRANCH 33 34 BRANCH 33 45 ATOM 44 C LIG 1 4.759 2.921 -2.627 0.00 0.00 +0.010 C ATOM 45 C LIG 1 3.623 1.889 -2.630 0.00 0.00 +0.016 C ATOM 46 C LIG 1 2.287 2.650 -2.608 0.00 0.00 +0.010 C ENDBRANCH 33 45 ENDBRANCH 1 33 TORSDOF 11