92222
  -OEChem-04242405313D

 25 25  0     1  0  0  0  0  0999 V2000
   -2.5127   -2.0512    0.5308 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8070   -1.4464   -1.2028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0464   -0.0236   -0.5931 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5169   -1.3743    0.2947 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5583    1.3781   -0.0233 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3147    0.9592    0.8695 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3013    0.6688   -0.2697 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1213    0.6924    0.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6568   -0.5673    0.6874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8713    1.7134   -0.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9817   -0.8134    0.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6397   -0.8070   -0.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1962    1.4673   -0.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7514    0.2040   -0.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3872    2.0112    1.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5650    0.3745    1.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9200    0.9995   -1.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0558   -1.3568    1.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4471    2.6996   -0.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7903    2.2639   -0.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9133    1.1409    0.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3837    2.3825   -0.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8355   -2.6252    0.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9994   -2.4070   -1.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2637   -0.9483   -0.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 23  1  0  0  0  0
  2 12  1  0  0  0  0
  2 24  1  0  0  0  0
  3 14  1  0  0  0  0
  3 25  1  0  0  0  0
  4 12  2  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 12  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
 10 13  2  0  0  0  0
 10 19  1  0  0  0  0
 11 14  2  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
92222

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
6
19
10
14
15
8
5
4
17
7
13
18
3
20
9
16
12
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.53
10 -0.15
11 0.08
12 0.66
13 -0.15
14 0.08
18 0.15
19 0.15
2 -0.65
20 0.15
21 0.36
22 0.36
23 0.45
24 0.5
25 0.45
3 -0.53
4 -0.57
5 -0.99
6 0.14
7 0.33
8 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 donor
1 2 acceptor
1 3 donor
1 4 acceptor
1 5 cation
1 5 donor
3 2 4 12 anion
6 8 9 10 11 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
18

> <PUBCHEM_CONFORMER_ID>
0001683E00000001

> <PUBCHEM_MMFF94_ENERGY>
26.6589

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.656

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410289207572269360
12032990 46 18334579079351908203
12716758 59 18333448720815344689
13296908 3 18335425694008622307
15219456 202 18411982485327089544
15775835 57 17917990624382480268
16945 1 18265341603072781961
17134986 127 17611739012144673949
18186145 218 18040714723361095693
200 152 17703787007300989988
20201158 50 18343022146983547806
20279233 1 18411980290677916104
20645476 183 16732985314827353059
20645477 70 18272087184266325471
20871998 22 18046355390332700059
21501502 16 18342463595066231024
22721475 48 18343869896059909857
22802520 49 18410857667968322425
23402539 116 17969210295736753548
23552423 10 18186804698744823368
23557571 272 18189628291817898246
23559900 14 18409442579845764424
2748010 2 17901656387415491705
58051976 378 18411420656851054820
8809292 202 18408327674411861674
93112 12 18333733507148530388
9709674 26 18341615875901373470

> <PUBCHEM_SHAPE_MULTIPOLES>
259.66
6.01
1.84
0.86
0.91
0.21
0.02
0.87
0.9
0.02
0
0.08
0.09
0.54

> <PUBCHEM_SHAPE_SELFOVERLAP>
540.59

> <PUBCHEM_SHAPE_VOLUME>
147.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$