REMARK Name = BDB031162 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.635 -1.995 -0.117 0.00 0.00 +0.227 C ATOM 2 N LIG 1 1.664 -2.248 0.844 0.00 0.00 -0.288 N ATOM 3 C LIG 1 0.817 -3.444 0.758 0.00 0.00 +0.145 C ATOM 4 C LIG 1 0.048 -3.493 2.080 0.00 0.00 +0.063 C ATOM 5 C LIG 1 0.982 -2.780 3.048 0.00 0.00 +0.134 C ATOM 6 C LIG 1 1.608 -1.677 2.193 0.00 0.00 +0.140 C ATOM 7 O LIG 1 2.746 -2.721 -1.104 0.00 0.00 -0.275 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 -0.085 -3.519 -0.442 0.00 0.00 +0.131 A ATOM 9 N LIG 1 -0.898 -2.529 -0.953 0.00 0.00 -0.328 N ATOM 10 C LIG 1 -1.470 -3.014 -2.109 0.00 0.00 +0.107 A ATOM 11 C LIG 1 -1.050 -4.314 -2.204 0.00 0.00 +0.130 A ATOM 12 N LIG 1 -0.228 -4.625 -1.159 0.00 0.00 -0.239 NA BRANCH 9 13 ATOM 13 C LIG 1 -1.141 -1.185 -0.448 0.00 0.00 +0.161 C BRANCH 13 14 ATOM 14 C LIG 1 -2.485 -0.985 0.227 0.00 0.00 +0.014 A ATOM 15 C LIG 1 -2.877 0.329 0.565 0.00 0.00 +0.126 A ATOM 16 C LIG 1 -4.131 0.565 1.139 0.00 0.00 +0.046 A ATOM 17 C LIG 1 -4.979 -0.500 1.440 0.00 0.00 +0.004 A ATOM 18 C LIG 1 -4.585 -1.805 1.157 0.00 0.00 +0.001 A ATOM 19 C LIG 1 -3.350 -2.047 0.554 0.00 0.00 +0.009 A BRANCH 15 20 ATOM 20 O LIG 1 -1.977 1.316 0.260 0.00 0.00 -0.487 OA BRANCH 20 21 ATOM 21 C LIG 1 -2.042 2.532 1.014 0.00 0.00 +0.264 C BRANCH 21 22 ATOM 22 C LIG 1 -2.766 3.639 0.282 0.00 0.00 -0.010 A ATOM 23 C LIG 1 -2.762 3.717 -1.118 0.00 0.00 +0.007 A ATOM 24 C LIG 1 -3.373 4.785 -1.773 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -3.994 5.790 -1.038 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -4.005 5.728 0.354 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -3.394 4.660 1.010 0.00 0.00 +0.007 A ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 15 20 ENDBRANCH 13 14 ENDBRANCH 9 13 ENDBRANCH 3 8 BRANCH 5 28 ATOM 28 O LIG 1 1.987 -3.675 3.526 0.00 0.00 -0.390 OA ATOM 29 H LIG 1 2.518 -3.986 2.770 0.00 0.00 +0.210 HD ENDBRANCH 5 28 BRANCH 1 30 ATOM 30 C LIG 1 3.550 -0.774 0.079 0.00 0.00 +0.146 C BRANCH 30 34 ATOM 31 C LIG 1 1.563 2.230 -0.651 0.00 0.00 +0.255 A ATOM 32 N LIG 1 2.103 2.518 0.537 0.00 0.00 -0.040 NA ATOM 33 O LIG 1 2.862 1.407 0.866 0.00 0.00 -0.355 OA ATOM 34 C LIG 1 2.750 0.470 -0.121 0.00 0.00 +0.153 A ATOM 35 C LIG 1 1.899 0.943 -1.094 0.00 0.00 +0.115 A BRANCH 31 37 ATOM 36 C LIG 1 0.887 4.451 -0.854 0.00 0.00 +0.279 C ATOM 37 O LIG 1 0.762 3.104 -1.303 0.00 0.00 -0.478 OA ENDBRANCH 31 37 ENDBRANCH 30 34 BRANCH 30 38 ATOM 38 C LIG 1 4.854 -0.765 -0.770 0.00 0.00 +0.002 C ATOM 39 C LIG 1 4.668 -0.697 -2.290 0.00 0.00 +0.008 C ATOM 40 C LIG 1 5.756 -1.953 -0.408 0.00 0.00 +0.008 C ENDBRANCH 30 38 ENDBRANCH 1 30 TORSDOF 11