REMARK Name = BDB054569 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.096 -1.048 -2.829 0.00 0.00 +0.067 C ATOM 2 C LIG 1 -0.175 -1.299 -1.351 0.00 0.00 +0.057 A ATOM 3 N LIG 1 -1.459 -1.404 -0.838 0.00 0.00 -0.232 NA ATOM 4 C LIG 1 -1.639 -1.623 0.444 0.00 0.00 +0.167 A ATOM 5 C LIG 1 -0.467 -1.754 1.297 0.00 0.00 +0.179 A ATOM 6 N LIG 1 0.791 -1.643 0.763 0.00 0.00 -0.295 N ATOM 7 C LIG 1 1.672 -1.803 1.810 0.00 0.00 +0.076 A ATOM 8 C LIG 1 0.867 -2.005 2.918 0.00 0.00 +0.140 A ATOM 9 N LIG 1 -0.466 -1.977 2.594 0.00 0.00 -0.232 NA ATOM 10 C LIG 1 0.933 -1.412 -0.592 0.00 0.00 +0.116 A ENDROOT BRANCH 7 11 ATOM 11 C LIG 1 3.223 -1.770 1.817 0.00 0.00 +0.038 A ATOM 12 C LIG 1 4.001 -1.934 2.941 0.00 0.00 +0.118 A ATOM 13 N LIG 1 5.297 -1.828 2.526 0.00 0.00 -0.262 N ATOM 14 N LIG 1 5.416 -1.612 1.196 0.00 0.00 -0.179 NA ATOM 15 C LIG 1 4.147 -1.580 0.772 0.00 0.00 +0.144 A BRANCH 13 16 ATOM 16 C LIG 1 6.492 -1.926 3.343 0.00 0.00 +0.239 C BRANCH 16 17 ATOM 17 C LIG 1 7.178 -0.586 3.523 0.00 0.00 +0.239 C ATOM 18 N LIG 1 7.406 0.092 2.337 0.00 0.00 -0.284 N ATOM 19 H LIG 1 6.975 -0.321 1.506 0.00 0.00 +0.155 HD ATOM 20 O LIG 1 7.528 -0.220 4.643 0.00 0.00 -0.273 OA BRANCH 18 21 ATOM 21 C LIG 1 8.059 1.326 2.153 0.00 0.00 +0.036 A ATOM 22 C LIG 1 8.661 2.054 3.179 0.00 0.00 +0.061 A ATOM 23 C LIG 1 9.284 3.266 2.892 0.00 0.00 +0.125 A ATOM 24 F LIG 1 9.860 3.962 3.882 0.00 0.00 -0.205 F ATOM 25 C LIG 1 9.324 3.771 1.597 0.00 0.00 +0.038 A ATOM 26 C LIG 1 8.732 3.049 0.566 0.00 0.00 +0.005 A ATOM 27 C LIG 1 8.102 1.832 0.845 0.00 0.00 +0.023 A ENDBRANCH 18 21 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 7 11 BRANCH 4 28 ATOM 28 N LIG 1 -2.889 -1.738 1.025 0.00 0.00 -0.290 N ATOM 29 H LIG 1 -2.835 -1.926 2.024 0.00 0.00 +0.154 HD BRANCH 28 30 ATOM 30 C LIG 1 -4.126 -1.611 0.488 0.00 0.00 +0.091 A ATOM 31 S LIG 1 -5.546 -1.819 1.438 0.00 0.00 +0.027 S ATOM 32 N LIG 1 -6.633 -1.532 0.225 0.00 0.00 -0.212 NA ATOM 33 C LIG 1 -5.965 -1.268 -0.900 0.00 0.00 +0.066 A ATOM 34 C LIG 1 -4.534 -1.312 -0.796 0.00 0.00 +0.057 A BRANCH 33 35 ATOM 35 C LIG 1 -6.739 -0.958 -2.155 0.00 0.00 +0.140 C BRANCH 35 36 ATOM 36 N LIG 1 -6.498 0.427 -2.613 0.00 0.00 -0.297 NA ATOM 37 C LIG 1 -6.970 1.410 -1.617 0.00 0.00 +0.085 C ATOM 38 C LIG 1 -7.220 2.787 -2.232 0.00 0.00 +0.015 C ATOM 39 C LIG 1 -8.320 2.728 -3.290 0.00 0.00 +0.002 C ATOM 40 C LIG 1 -8.408 1.355 -3.956 0.00 0.00 +0.015 C ATOM 41 C LIG 1 -7.054 0.649 -3.958 0.00 0.00 +0.085 C ENDBRANCH 35 36 ENDBRANCH 33 35 ENDBRANCH 28 30 ENDBRANCH 4 28 TORSDOF 8