16928
  -OEChem-05012417213D

 24 24  0     0  0  0  0  0  0999 V2000
   -2.0262    1.3827   -0.5988 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8454    1.5131    0.7870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9282   -1.0265    0.4526 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0962   -0.5102   -0.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5425   -0.3289   -0.7432 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1962    0.5297   -0.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6434   -1.7194    0.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3456    0.2294    0.4357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1567    0.3604   -0.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6093   -0.8489    0.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7092   -1.8887    0.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2395    2.3074    0.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6401    0.3450   -1.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9784   -1.2852   -1.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5416    1.4744   -1.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3351   -2.5364    0.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4034    0.3270    0.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2662   -0.4189    1.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0483   -2.8358    0.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9479    2.0898    0.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3045    2.8131    0.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6490    1.7972    1.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9605    3.0573    0.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0561   -1.9223    0.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2  8  1  0  0  0  0
  2 20  1  0  0  0  0
  3 10  1  0  0  0  0
  3 24  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  9  1  0  0  0  0
  6 15  1  0  0  0  0
  7 11  2  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 19  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16928

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
10
3
5
8
7
9
6
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.36
10 0.08
11 -0.15
12 0.28
15 0.15
16 0.15
19 0.15
2 -0.68
20 0.4
24 0.45
3 -0.53
4 -0.14
5 0.14
6 -0.15
7 -0.15
8 0.28
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 donor
6 4 6 7 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0000422000000001

> <PUBCHEM_MMFF94_ENERGY>
36.8244

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18188773962740849334
12932764 1 18131637798391497950
13380535 21 18120390769043478111
13380535 76 18263639567916302335
13764800 53 18338806619444917841
13839132 238 18341334405340657044
15219456 202 18272655610783044982
15775835 57 18187929417868053400
16945 1 18335711592801842679
19973954 147 18413390955807306220
20510252 161 18411984692982516872
20645464 45 18342738520433826758
20653085 51 17631737045372578261
21028194 46 18341897389754088814
21040471 1 18189343380872879142
21501502 16 18263925440739297738
21524375 3 18193835942571182549
23211744 41 18272937124050568414
23402539 116 18339911727409877279
23419403 2 16678618046398912895
2748010 2 18189907413342850807
369184 2 18341609364857488086
5084963 1 18339377317535028782
53812653 166 18338801096100910216
6333449 129 18409728439366775861
7364860 26 18051691036272449558
81228 2 18261685868882003643

> <PUBCHEM_SHAPE_MULTIPOLES>
229.35
4.51
2.12
0.84
1.92
0.31
-0.02
1.69
0.74
-1.15
0.46
0.19
0.11
0.4

> <PUBCHEM_SHAPE_SELFOVERLAP>
469.098

> <PUBCHEM_SHAPE_VOLUME>
133.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$