REMARK Name = BDB053860 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.503 -1.672 -1.015 0.00 0.00 -0.294 N ATOM 2 C LIG 1 2.380 -0.755 -0.427 0.00 0.00 +0.223 C ATOM 3 O LIG 1 2.660 -0.828 0.777 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 4 ATOM 4 C LIG 1 3.033 0.331 -1.304 0.00 0.00 +0.125 C ATOM 5 C LIG 1 4.205 1.063 -0.569 0.00 0.00 +0.104 C ATOM 6 C LIG 1 3.632 2.065 0.464 0.00 0.00 +0.055 C ATOM 7 C LIG 1 2.633 3.022 -0.171 0.00 0.00 +0.084 C ATOM 8 N LIG 1 1.525 2.293 -0.784 0.00 0.00 -0.315 NA ATOM 9 H LIG 1 0.885 2.965 -1.210 0.00 0.00 +0.122 HD ATOM 10 C LIG 1 1.991 1.351 -1.804 0.00 0.00 +0.096 C BRANCH 5 11 ATOM 11 C LIG 1 5.237 1.761 -1.487 0.00 0.00 -0.012 A ATOM 12 C LIG 1 6.355 2.398 -0.898 0.00 0.00 +0.047 A ATOM 13 C LIG 1 7.319 3.038 -1.673 0.00 0.00 +0.159 A ATOM 14 F LIG 1 8.355 3.638 -1.072 0.00 0.00 -0.202 F ATOM 15 C LIG 1 7.209 3.050 -3.053 0.00 0.00 +0.158 A ATOM 16 F LIG 1 8.132 3.666 -3.804 0.00 0.00 -0.202 F ATOM 17 C LIG 1 6.143 2.411 -3.670 0.00 0.00 +0.041 A ATOM 18 C LIG 1 5.170 1.766 -2.894 0.00 0.00 +0.009 A ENDBRANCH 5 11 BRANCH 5 19 ATOM 19 O LIG 1 5.019 0.100 0.126 0.00 0.00 -0.383 OA ATOM 20 H LIG 1 4.436 -0.330 0.790 0.00 0.00 +0.211 HD ENDBRANCH 5 19 ENDBRANCH 2 4 BRANCH 1 21 ATOM 21 C LIG 1 1.174 -1.749 -2.419 0.00 0.00 +0.077 C ATOM 22 C LIG 1 2.206 -2.017 -3.486 0.00 0.00 +0.024 C ATOM 23 C LIG 1 1.194 -3.066 -3.163 0.00 0.00 +0.024 C ENDBRANCH 1 21 BRANCH 1 24 ATOM 24 C LIG 1 0.749 -2.554 -0.113 0.00 0.00 +0.145 C BRANCH 24 28 ATOM 25 C LIG 1 -3.767 -2.048 2.067 0.00 0.00 -0.023 A ATOM 26 C LIG 1 -2.579 -1.647 1.391 0.00 0.00 +0.055 A ATOM 27 C LIG 1 -1.576 -2.583 1.065 0.00 0.00 +0.040 A ATOM 28 C LIG 1 -0.521 -1.909 0.366 0.00 0.00 -0.002 A ATOM 29 C LIG 1 -0.908 -0.591 0.283 0.00 0.00 +0.092 A ATOM 30 C LIG 1 -1.743 -3.928 1.449 0.00 0.00 +0.133 A ATOM 31 F LIG 1 -0.800 -4.836 1.155 0.00 0.00 -0.205 F ATOM 32 C LIG 1 -2.877 -4.339 2.131 0.00 0.00 +0.039 A ATOM 33 N LIG 1 -2.100 -0.425 0.945 0.00 0.00 -0.346 N ATOM 34 C LIG 1 -3.868 -3.414 2.429 0.00 0.00 +0.008 A BRANCH 25 35 ATOM 35 C LIG 1 -4.947 -1.162 2.407 0.00 0.00 +0.039 C BRANCH 35 36 ATOM 36 C LIG 1 -5.910 -0.963 1.233 0.00 0.00 +0.033 C BRANCH 36 37 ATOM 37 C LIG 1 -6.707 -2.220 0.886 0.00 0.00 +0.160 C BRANCH 37 39 ATOM 38 C LIG 1 -7.262 -1.901 -1.404 0.00 0.00 +0.193 C ATOM 39 O LIG 1 -7.733 -1.926 -0.063 0.00 0.00 -0.383 OA ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 25 35 BRANCH 33 40 ATOM 40 C LIG 1 -2.668 0.899 1.138 0.00 0.00 +0.124 C BRANCH 40 41 ATOM 41 C LIG 1 -2.313 1.539 2.478 0.00 0.00 +0.049 C BRANCH 41 42 ATOM 42 C LIG 1 -0.821 1.836 2.630 0.00 0.00 +0.161 C BRANCH 42 43 ATOM 43 O LIG 1 -0.591 2.576 3.830 0.00 0.00 -0.383 OA ATOM 44 C LIG 1 -0.641 3.983 3.632 0.00 0.00 +0.193 C ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 33 40 ENDBRANCH 24 28 ENDBRANCH 1 24 TORSDOF 14