1833
  -OEChem-04192403573D

 28 29  0     0  0  0  0  0  0999 V2000
    2.9859    1.6474   -0.0265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5423   -2.5491   -0.0489 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0291    2.1427   -0.3437 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4611   -0.5688    0.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0631   -0.3808    0.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4583    0.4810    0.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4897   -1.6385   -0.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7251   -1.9120    0.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7878    0.7422    0.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0673    1.0858   -0.6377 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8563   -1.8302   -0.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1568    0.5657   -0.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6808   -0.7016   -0.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3890    2.9163    0.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2630    0.0636    1.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9982    1.2770    1.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6471   -2.4729    0.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4405   -3.5437   -0.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3278    1.7031    0.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5692    0.3020   -1.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2720    1.4947   -1.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2651   -2.8163   -0.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7470   -0.8224   -0.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3574    2.5534   -1.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5669    2.8922    0.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1915    3.6609    0.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9451    2.9570    1.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6757    3.1939   -0.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 18  1  0  0  0  0
  3 10  1  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 11  1  0  0  0  0
  8 17  1  0  0  0  0
  9 12  2  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 13  2  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 13 23  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1833

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
5
4
6
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.36
10 0.27
11 -0.15
12 0.08
13 -0.15
14 0.28
17 0.15
18 0.27
19 0.15
2 0.03
22 0.15
23 0.15
24 0.36
25 0.36
3 -0.99
4 -0.18
6 0.18
7 -0.15
8 -0.3
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 cation
1 2 donor
1 3 cation
1 3 donor
5 2 4 5 7 8 rings
6 5 7 9 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0000072900000001

> <PUBCHEM_MMFF94_ENERGY>
27.0488

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.612

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410013268713009521
10967382 1 18266743467602965184
11471102 20 18194118504390968317
12654215 9 18118967983764324358
13294875 104 18042951087041246570
13380536 305 18266459810841020343
13380536 55 18267856362364952246
13897977 150 18410856559819345517
13922767 16 18265048046448013210
14614273 12 18124601039615887035
14648413 74 18410298016581497866
14911166 2 18268438923329016334
15279308 100 18409455773452346438
16945 1 18269285572925574322
17134986 127 18409726227606434909
18186145 218 18200884980426118777
20233049 118 18116721703336997038
20510252 161 17766285649284615464
20606313 2 18194962929110110159
21029758 11 18125161524711930006
21501502 16 18338794619227164694
21524375 3 18261387824084735451
21639500 275 18265884770844778941
2334 1 18268153230599215322
23402655 69 18125996075623083437
23559900 14 18200894941462892948
238 59 17611990860642387397
25 1 18192151495231842471
2748010 2 18340499953198251990
3060560 45 18125715691288406887
8050 44 18269272524672504313
84936 182 18129934594582141721

> <PUBCHEM_SHAPE_MULTIPOLES>
272.28
5.23
3
0.7
2.56
0.67
0
3.97
0.59
-0.52
0.07
0.18
0.05
0.61

> <PUBCHEM_SHAPE_SELFOVERLAP>
581.658

> <PUBCHEM_SHAPE_VOLUME>
153.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$