328
-OEChem-09232116323D
20 20 0 1 0 0 0 0 0999 V2000
-1.9317 -1.8194 -0.2002 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9314 0.4100 -0.3669 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2082 1.6820 0.6618 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3062 0.4116 -0.8600 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1014 -0.3516 0.2543 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5502 -0.6247 0.4775 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7788 -0.3282 1.3361 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3734 -0.1189 -1.0365 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1339 -0.0718 1.1270 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7286 0.1374 -1.2454 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6088 0.1609 -0.1637 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4571 0.5126 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7605 -0.7892 1.5413 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4241 -0.5072 2.3476 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2992 -0.1359 -1.8900 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8094 -0.0562 1.9782 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0927 0.3172 -2.2532 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8376 -2.0372 0.0791 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3915 0.3879 0.4898 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7888 2.4059 0.3437 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 18 1 0 0 0 0
2 11 1 0 0 0 0
2 19 1 0 0 0 0
3 12 1 0 0 0 0
3 20 1 0 0 0 0
4 12 2 0 0 0 0
5 6 1 0 0 0 0
5 7 2 0 0 0 0
5 8 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
7 9 1 0 0 0 0
7 14 1 0 0 0 0
8 10 2 0 0 0 0
8 15 1 0 0 0 0
9 11 2 0 0 0 0
9 16 1 0 0 0 0
10 11 1 0 0 0 0
10 17 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
328
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.68
10 -0.15
11 0.08
12 0.66
14 0.15
15 0.15
16 0.15
17 0.15
18 0.4
19 0.45
2 -0.53
20 0.5
3 -0.65
4 -0.57
5 -0.14
6 0.48
7 -0.15
8 -0.15
9 -0.15
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2
> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 2 donor
1 3 acceptor
1 4 acceptor
3 3 4 12 anion
6 5 7 8 9 10 11 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
12
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1
> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0
> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0
> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0
> <PUBCHEM_COMPONENT_COUNT>
1
> <PUBCHEM_CACTVS_TAUTO_COUNT>
2
> <PUBCHEM_CONFORMER_ID>
0000014800000001
> <PUBCHEM_MMFF94_ENERGY>
21.7634
> <PUBCHEM_FEATURE_SELFOVERLAP>
35.586
> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 16081088169184987944
12138202 97 18202558484310374615
124424 183 17775284937478661142
12491281 212 18261403225658247448
12716758 59 18271813401591878899
12897270 3 15913323563853295521
12932764 1 18271528684036172754
13839132 238 18128822945313086869
15775835 57 17821728321162157757
16945 1 18272932725861327146
17844478 74 17346324846640855187
18534176 82 18202285835501941423
20201158 50 16702024166489189382
21293036 1 15985101929409196832
23402539 116 18272362071237756341
2748010 2 15265637698528260054
5084963 1 15841543111001141554
528886 8 16588020234074614104
63268167 104 17240197720648048488
> <PUBCHEM_SHAPE_MULTIPOLES>
223.48
5.05
1.23
1.09
0.65
0.05
0.03
-0.9
-0.96
0.43
0.02
-0.97
0.1
-0.06
> <PUBCHEM_SHAPE_SELFOVERLAP>
467.154
> <PUBCHEM_SHAPE_VOLUME>
126.4
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$