REMARK Name = BDB042025 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.135 1.959 1.850 0.00 0.00 +0.122 C ENDROOT BRANCH 1 8 ATOM 2 N LIG 1 5.640 0.159 0.014 0.00 0.00 -0.282 N ATOM 3 C LIG 1 5.114 -0.717 0.954 0.00 0.00 +0.248 C ATOM 4 O LIG 1 5.601 -1.741 1.390 0.00 0.00 -0.270 OA ATOM 5 C LIG 1 3.802 -0.188 1.339 0.00 0.00 +0.044 A ATOM 6 C LIG 1 2.912 -0.654 2.288 0.00 0.00 +0.014 A ATOM 7 C LIG 1 1.715 0.050 2.448 0.00 0.00 +0.008 A ATOM 8 C LIG 1 1.424 1.188 1.655 0.00 0.00 +0.002 A ATOM 9 C LIG 1 2.366 1.624 0.713 0.00 0.00 +0.133 A ATOM 10 F LIG 1 2.128 2.705 -0.042 0.00 0.00 -0.205 F ATOM 11 C LIG 1 3.547 0.933 0.557 0.00 0.00 +0.017 A ATOM 12 C LIG 1 4.672 1.176 -0.382 0.00 0.00 +0.147 C BRANCH 2 19 ATOM 13 O LIG 1 9.787 -2.379 -2.579 0.00 0.00 -0.275 OA ATOM 14 C LIG 1 8.909 -1.753 -1.991 0.00 0.00 +0.219 C ATOM 15 N LIG 1 7.590 -1.882 -2.347 0.00 0.00 -0.255 N ATOM 16 H LIG 1 7.394 -2.541 -3.088 0.00 0.00 +0.158 HD ATOM 17 C LIG 1 6.515 -1.156 -1.887 0.00 0.00 +0.240 C ATOM 18 O LIG 1 5.411 -1.281 -2.415 0.00 0.00 -0.273 OA ATOM 19 C LIG 1 6.822 -0.118 -0.796 0.00 0.00 +0.163 C ATOM 20 C LIG 1 8.042 -0.542 0.020 0.00 0.00 +0.041 C ATOM 21 C LIG 1 9.226 -0.743 -0.913 0.00 0.00 +0.098 C ENDBRANCH 2 19 ENDBRANCH 1 8 BRANCH 1 22 ATOM 22 N LIG 1 -1.053 1.096 1.935 0.00 0.00 -0.296 NA ATOM 23 C LIG 1 -2.195 1.853 2.492 0.00 0.00 +0.100 C ATOM 24 C LIG 1 -3.555 1.218 2.136 0.00 0.00 +0.100 C ATOM 25 N LIG 1 -3.824 1.249 0.684 0.00 0.00 -0.289 NA ATOM 26 C LIG 1 -2.582 1.151 -0.099 0.00 0.00 +0.100 C ATOM 27 C LIG 1 -1.405 0.473 0.639 0.00 0.00 +0.100 C BRANCH 25 28 ATOM 28 C LIG 1 -4.950 0.357 0.295 0.00 0.00 +0.123 C BRANCH 28 29 ATOM 29 C LIG 1 -4.574 -1.116 0.123 0.00 0.00 +0.009 A ATOM 30 C LIG 1 -4.713 -2.004 1.197 0.00 0.00 +0.128 A ATOM 31 F LIG 1 -5.188 -1.569 2.374 0.00 0.00 -0.205 F ATOM 32 C LIG 1 -4.375 -3.351 1.084 0.00 0.00 +0.039 A ATOM 33 C LIG 1 -3.894 -3.845 -0.126 0.00 0.00 +0.003 A ATOM 34 C LIG 1 -3.762 -2.989 -1.217 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -4.102 -1.638 -1.096 0.00 0.00 +0.008 A ENDBRANCH 28 29 BRANCH 28 36 ATOM 36 C LIG 1 -5.800 0.907 -0.861 0.00 0.00 +0.009 A ATOM 37 C LIG 1 -7.051 0.323 -1.118 0.00 0.00 +0.128 A ATOM 38 F LIG 1 -7.490 -0.686 -0.352 0.00 0.00 -0.205 F ATOM 39 C LIG 1 -7.874 0.766 -2.152 0.00 0.00 +0.039 A ATOM 40 C LIG 1 -7.463 1.825 -2.955 0.00 0.00 +0.003 A ATOM 41 C LIG 1 -6.236 2.437 -2.713 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -5.414 1.986 -1.673 0.00 0.00 +0.008 A ENDBRANCH 28 36 ENDBRANCH 25 28 ENDBRANCH 1 22 TORSDOF 6