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2244
RDKit 3D
13 13 0 0 0 0 0 0 0 0999 V2000
-17.2334 -5.4951 2.3053 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.0938 -3.8235 0.2824 O 0 0 0 0 0 0 0 0 0 0 0 0
-15.9621 -3.2015 1.3992 O 0 0 0 0 0 0 0 0 0 0 0 0
-17.3818 -6.7019 0.3049 O 0 0 0 0 0 0 0 0 0 0 0 0
-15.9632 -5.9632 2.4646 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.8724 -5.2643 1.9474 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.7617 -7.1573 3.1570 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.5802 -5.7595 2.1226 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.4695 -7.6525 3.3323 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.3789 -6.9536 2.8151 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.0605 -4.0152 1.2226 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.8696 -5.9525 1.1405 C 0 0 0 0 0 0 0 0 0 0 0 0
-19.2553 -5.3841 1.0571 C 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0
1 12 1 0
2 11 1 0
3 11 2 0
4 12 2 0
5 6 2 0
5 7 1 0
6 8 1 0
6 11 1 0
7 9 2 0
8 10 2 0
9 10 1 0
12 13 1 0
M END
> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 2 3 11 anion
6 5 6 7 8 9 10 rings
$$$$
166295140
RDKit 3D
16 17 0 0 1 0 0 0 0 0999 V2000
-2.8293 0.2150 1.4768 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.0626 0.7806 -0.2297 F 0 0 0 0 0 0 0 0 0 0 0 0
0.1990 -2.7308 -0.6547 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1655 0.9098 0.9439 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2386 -1.4812 1.2511 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5537 0.6911 -0.1687 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9396 -0.0288 -0.0987 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8484 -0.6331 -0.7303 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3589 -0.8260 -0.5838 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8195 0.4211 0.1395 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7941 1.4679 -0.2225 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5493 1.3657 -0.8388 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0875 -1.6304 0.0829 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8856 0.8393 -0.3872 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9644 0.2690 -1.0161 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4121 0.3708 1.0364 C 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0
2 10 1 0
3 13 1 0
4 14 1 0
4 16 1 0
5 13 2 0
6 8 1 0
6 11 1 0
6 12 1 0
7 15 1 0
7 16 2 0
8 9 1 0
8 13 1 1
9 10 1 0
10 11 1 0
12 14 1 0
14 15 2 0
M END
> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 3 acceptor
1 5 acceptor
1 6 cation
3 3 5 13 anion
5 4 7 14 15 16 rings
5 6 8 9 10 11 rings
$$$$
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