REMARK Name = BDB047223 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.676 2.104 1.081 0.00 0.00 +0.121 A ATOM 2 C LIG 1 -0.939 1.359 2.225 0.00 0.00 +0.047 A ATOM 3 C LIG 1 -0.166 0.228 2.526 0.00 0.00 +0.027 A ATOM 4 C LIG 1 0.887 -0.180 1.696 0.00 0.00 +0.037 A ATOM 5 C LIG 1 1.137 0.576 0.544 0.00 0.00 +0.027 A ATOM 6 C LIG 1 0.364 1.704 0.243 0.00 0.00 +0.047 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 1.692 -1.325 2.034 0.00 0.00 -0.263 N ATOM 8 C LIG 1 3.130 -1.324 1.633 0.00 0.00 +0.133 C ATOM 9 C LIG 1 3.901 -2.583 2.098 0.00 0.00 +0.107 C ATOM 10 N LIG 1 3.115 -3.793 1.876 0.00 0.00 -0.306 NA ATOM 11 H LIG 1 3.667 -4.611 2.134 0.00 0.00 +0.122 HD ATOM 12 C LIG 1 1.930 -3.730 2.739 0.00 0.00 +0.178 C ATOM 13 C LIG 1 1.058 -2.494 2.495 0.00 0.00 +0.234 C ATOM 14 O LIG 1 -0.147 -2.578 2.756 0.00 0.00 -0.274 OA BRANCH 8 15 ATOM 15 C LIG 1 3.889 -0.082 2.180 0.00 0.00 +0.253 C BRANCH 15 16 ATOM 16 O LIG 1 5.284 -0.104 1.857 0.00 0.00 -0.490 OA BRANCH 16 17 ATOM 17 C LIG 1 5.649 0.232 0.582 0.00 0.00 +0.123 A ATOM 18 C LIG 1 6.840 -0.353 0.138 0.00 0.00 +0.074 A ATOM 19 C LIG 1 7.350 -0.115 -1.131 0.00 0.00 +0.074 A ATOM 20 C LIG 1 6.640 0.759 -1.980 0.00 0.00 +0.001 A ATOM 21 C LIG 1 7.156 0.996 -3.261 0.00 0.00 +0.011 A ATOM 22 C LIG 1 8.335 0.376 -3.656 0.00 0.00 +0.020 A ATOM 23 C LIG 1 8.960 -0.463 -2.753 0.00 0.00 +0.111 A ATOM 24 C LIG 1 5.456 1.369 -1.533 0.00 0.00 +0.013 A ATOM 25 N LIG 1 8.492 -0.716 -1.511 0.00 0.00 -0.255 NA ATOM 26 C LIG 1 4.966 1.111 -0.251 0.00 0.00 +0.046 A ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 8 15 ENDBRANCH 4 7 BRANCH 1 27 ATOM 27 O LIG 1 -1.344 3.219 0.662 0.00 0.00 -0.492 OA BRANCH 27 28 ATOM 28 C LIG 1 -2.480 3.666 1.401 0.00 0.00 +0.231 C BRANCH 28 29 ATOM 29 C LIG 1 -3.744 2.898 1.029 0.00 0.00 +0.069 C BRANCH 29 30 ATOM 30 C LIG 1 -4.031 2.958 -0.470 0.00 0.00 +0.163 C BRANCH 30 31 ATOM 31 O LIG 1 -5.299 2.375 -0.771 0.00 0.00 -0.375 OA BRANCH 31 32 ATOM 32 C LIG 1 -5.241 0.949 -0.890 0.00 0.00 +0.198 C BRANCH 32 34 ATOM 33 C LIG 1 -6.726 -1.044 -1.344 0.00 0.00 +0.125 A ATOM 34 C LIG 1 -6.589 0.356 -1.246 0.00 0.00 +0.020 A ATOM 35 C LIG 1 -7.708 1.169 -1.492 0.00 0.00 +0.009 A ATOM 36 C LIG 1 -8.940 0.607 -1.825 0.00 0.00 +0.001 A ATOM 37 C LIG 1 -9.069 -0.775 -1.916 0.00 0.00 +0.004 A ATOM 38 C LIG 1 -7.967 -1.599 -1.676 0.00 0.00 +0.046 A BRANCH 33 40 ATOM 39 C LIG 1 -5.681 -3.185 -1.182 0.00 0.00 +0.277 C ATOM 40 O LIG 1 -5.588 -1.769 -1.099 0.00 0.00 -0.495 OA ENDBRANCH 33 40 ENDBRANCH 32 34 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 1 27 TORSDOF 12