25429
  -OEChem-04252407573D

 23 24  0     0  0  0  0  0  0999 V2000
    4.0236   -0.5055   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6787    1.3415   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0525    0.6616    0.0011 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5217   -1.5110    0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7916   -0.8353    0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4216    0.5828    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6895   -0.7833   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4391   -0.6141    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4182    1.5593    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0253   -1.2192   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7420    1.1077   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0422   -0.2564   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8061    0.1234   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1737    0.3484   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4907    1.5145    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1825    2.6175    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2691   -2.2767   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5519    1.8330   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0810   -0.5768   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0756   -1.8110    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1831    0.9696   -0.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0657   -0.2837   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1838    0.9701    0.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 13  2  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  2  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25429

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.43
10 -0.15
11 -0.15
12 -0.15
13 0.78
14 0.28
15 0.27
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.57
20 0.37
3 0.03
4 -0.57
5 -0.49
6 -0.15
7 0.23
8 0.25
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 donor
1 5 donor
5 3 4 6 7 8 rings
6 6 7 9 10 11 12 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>
3

> <PUBCHEM_CONFORMER_ID>
0000635500000001

> <PUBCHEM_MMFF94_ENERGY>
26.0848

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.515

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18412822495041663512
11132069 177 18411133636680914889
13214271 11 18412543219467756911
13380535 76 18411139117022586111
14325111 11 18410855443001072609
15196674 1 18410575115039391656
15219456 202 18130796598644253679
15536298 74 18341332176390247998
17802600 8 18410288125198137396
18186145 218 18272095941683308813
18522853 276 18413670218823099040
200 152 17560797732127570487
20300324 65 18202560692176479693
20645477 56 18341895190372104580
20645477 70 17346326938780734342
21267235 1 18409458006709031883
23402539 116 18343012302781089271
23402655 69 18272366430181357085
23559900 14 18272089358263516990
366044 4 18410292505990926323
474 4 17024317533862170532
5104073 3 18410292493401216570
6333449 129 18412543206651296663
69090 78 18201434796100731679
7364860 26 18195526987112995830
77779 3 18410294713893870470
9709674 26 18412270540400056198

> <PUBCHEM_SHAPE_MULTIPOLES>
261.43
8.77
1.43
0.58
8.59
0.1
0
1.26
0
-0.83
0
-0.06
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
563.883

> <PUBCHEM_SHAPE_VOLUME>
145.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$