650823
  -OEChem-05092402343D

 25 26  0     1  0  0  0  0  0999 V2000
    2.5493   -1.3021   -0.4331 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3393    0.6796   -0.6385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0680    1.6065    0.0577 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0860   -0.3779   -0.4592 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8779    1.0645    0.2844 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2501    0.9982    0.4513 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6058   -1.4405    0.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2736   -0.2670   -0.7560 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5050   -0.8118    1.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2511    0.2200    0.3683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0264    0.4446   -0.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4318   -0.0575   -0.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.1810    0.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1478   -0.5757    0.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7482   -1.9510    0.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1782   -2.1848   -0.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1748   -0.5679   -1.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1683   -1.5250    1.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8974   -0.3164    1.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1150   -0.2234   -0.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5941    1.0662    0.9699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0403   -1.3224   -0.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2906   -1.4227    0.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5230   -0.8537   -0.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7609    0.2534    0.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  2  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  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
 13 14  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
650823

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
16
9
15
13
4
11
17
8
6
18
12
10
3
14
7
1
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.08
10 0.28
11 0.57
12 0.44
13 0.2
14 0.18
2 -0.56
22 0.37
3 -0.57
4 -0.49
5 -0.34
6 -0.34
8 0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 4 donor
1 6 acceptor
5 1 5 6 12 13 rings
5 2 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0009EE4700000002

> <PUBCHEM_MMFF94_ENERGY>
20.1234

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.462

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18201712981332777990
114248 4 8718825388127173482
11543360 7 16081094800698960606
12032990 46 18408324393272741948
12251169 10 18131355219381176199
124424 183 18411978066222460309
12500047 106 18040988510625856527
12932764 1 15936399070204109709
13214271 11 18342457049878677623
13296908 3 18333450962756630991
14252887 29 17989211408968633686
14445660 50 17846503659673183231
14993402 34 14129059227113558858
15309172 13 17704072901757058463
15375358 24 18411416189794708751
15653759 3 18333731320825508360
17834074 16 18409732829003064078
18186145 218 16081365297375356845
18522853 276 18131067117591785304
19050596 39 18341612637632922246
200 152 17846771901734186335
20279233 1 18411139125738946047
20528008 55 18343298176115624975
20645464 45 18342745117767428551
20645477 56 17531239501325569965
20645477 70 18129936759176879390
21061003 4 18410293648747587117
22485316 2 17676202455525794226
23402539 116 18410283714187395494
23557571 272 17749667385813701980
23559900 14 18260825969458789898
26918003 58 18335419062584268595
42 15 18408044004717152238
5104073 3 18341327889944010346
8809292 202 18260832634805227210

> <PUBCHEM_SHAPE_MULTIPOLES>
265.28
9.36
1.3
0.84
4.02
0.01
-0.05
1.24
-1.58
-0.07
-0.05
-0.45
0.1
0.52

> <PUBCHEM_SHAPE_SELFOVERLAP>
539.95

> <PUBCHEM_SHAPE_VOLUME>
156.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$