REMARK Name = BDB011945 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.994 0.658 2.087 0.00 0.00 +0.177 C ATOM 2 C LIG 1 -0.280 1.432 2.256 0.00 0.00 +0.242 C ATOM 3 O LIG 1 -0.864 1.362 3.344 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 -0.787 2.169 1.185 0.00 0.00 -0.262 N ATOM 5 C LIG 1 -0.147 2.493 -0.093 0.00 0.00 +0.058 A ATOM 6 C LIG 1 1.235 2.383 -0.440 0.00 0.00 +0.059 A ATOM 7 C LIG 1 1.657 2.888 -1.707 0.00 0.00 +0.044 A ATOM 8 C LIG 1 0.783 3.391 -2.667 0.00 0.00 +0.054 A ATOM 9 C LIG 1 -0.563 3.416 -2.379 0.00 0.00 +0.021 A ATOM 10 N LIG 1 2.304 1.853 0.379 0.00 0.00 -0.267 N ATOM 11 C LIG 1 3.417 1.215 -0.220 0.00 0.00 +0.222 C ATOM 12 O LIG 1 3.410 0.779 -1.374 0.00 0.00 -0.275 OA ATOM 13 C LIG 1 -1.004 2.980 -1.125 0.00 0.00 +0.026 A ATOM 14 C LIG 1 2.075 1.681 1.800 0.00 0.00 +0.145 C ENDROOT BRANCH 1 16 ATOM 15 C LIG 1 1.662 -1.466 0.998 0.00 0.00 +0.230 C ATOM 16 N LIG 1 0.792 -0.408 1.111 0.00 0.00 -0.301 N ATOM 17 H LIG 1 -0.034 -0.367 0.519 0.00 0.00 +0.150 HD ATOM 18 O LIG 1 2.680 -1.552 1.682 0.00 0.00 -0.274 OA BRANCH 15 19 ATOM 19 C LIG 1 1.230 -2.529 -0.035 0.00 0.00 +0.137 C ATOM 20 C LIG 1 0.123 -3.388 0.575 0.00 0.00 +0.034 C BRANCH 19 22 ATOM 21 C LIG 1 3.305 -2.727 -1.287 0.00 0.00 +0.101 C ATOM 22 N LIG 1 2.357 -3.409 -0.411 0.00 0.00 -0.309 NA ATOM 23 H LIG 1 2.850 -3.661 0.452 0.00 0.00 +0.122 HD ENDBRANCH 19 22 ENDBRANCH 15 19 ENDBRANCH 1 16 BRANCH 8 24 ATOM 24 C LIG 1 1.272 3.864 -3.928 0.00 0.00 +0.099 C ATOM 25 N LIG 1 1.657 4.257 -4.950 0.00 0.00 -0.191 NA ENDBRANCH 8 24 BRANCH 4 26 ATOM 26 C LIG 1 -2.208 2.516 1.397 0.00 0.00 +0.171 C BRANCH 26 27 ATOM 27 C LIG 1 -3.106 1.372 0.986 0.00 0.00 +0.089 A ATOM 28 C LIG 1 -4.480 1.216 1.301 0.00 0.00 +0.025 A ATOM 29 C LIG 1 -4.869 0.034 0.668 0.00 0.00 +0.075 A ATOM 30 C LIG 1 -6.216 -0.371 0.645 0.00 0.00 +0.028 A ATOM 31 C LIG 1 -7.148 0.392 1.358 0.00 0.00 +0.002 A ATOM 32 C LIG 1 -6.762 1.537 2.047 0.00 0.00 +0.001 A ATOM 33 N LIG 1 -3.708 -0.490 0.112 0.00 0.00 -0.231 N ATOM 34 C LIG 1 -5.431 1.967 2.020 0.00 0.00 +0.012 A ATOM 35 N LIG 1 -2.668 0.382 0.192 0.00 0.00 -0.169 NA BRANCH 33 36 ATOM 36 C LIG 1 -3.498 -1.729 -0.556 0.00 0.00 +0.083 A ATOM 37 C LIG 1 -4.052 -2.944 -0.119 0.00 0.00 +0.077 A ATOM 38 C LIG 1 -3.802 -4.113 -0.860 0.00 0.00 +0.021 A ATOM 39 C LIG 1 -2.991 -4.085 -1.996 0.00 0.00 +0.001 A ATOM 40 C LIG 1 -2.403 -2.890 -2.398 0.00 0.00 +0.002 A ATOM 41 C LIG 1 -2.645 -1.720 -1.679 0.00 0.00 +0.029 A BRANCH 37 42 ATOM 42 C LIG 1 -4.751 -3.103 1.125 0.00 0.00 +0.101 C ATOM 43 N LIG 1 -5.314 -3.267 2.127 0.00 0.00 -0.191 NA ENDBRANCH 37 42 ENDBRANCH 33 36 ENDBRANCH 26 27 ENDBRANCH 4 26 BRANCH 11 44 ATOM 44 C LIG 1 4.673 1.102 0.629 0.00 0.00 +0.124 C BRANCH 44 45 ATOM 45 C LIG 1 5.891 0.790 -0.228 0.00 0.00 +0.168 C BRANCH 45 46 ATOM 46 O LIG 1 7.056 0.880 0.597 0.00 0.00 -0.382 OA ATOM 47 C LIG 1 8.235 0.550 -0.128 0.00 0.00 +0.194 C ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 11 44 TORSDOF 11