25227054
  -OEChem-12272223473D

 29 29  0     1  0  0  0  0  0999 V2000
   -2.5785    2.7258   -0.4836 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3914   -1.2650    1.0939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1674   -2.6580    0.4984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2699   -1.6948   -1.3624 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3816   -0.6689   -1.5522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1573    0.2211    0.2282 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4635    1.6308    1.1443 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3417   -0.4697    0.7205 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4589    0.5573    0.6094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0315    1.4251   -0.5752 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5138    1.4608   -0.4572 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1288   -0.2109    0.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5720   -1.6463   -0.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2374    0.7010    0.0502 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4884   -0.1082   -0.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1684   -0.8120    1.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4494    0.1169    0.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5107    1.1670    1.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3362    0.9699   -1.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0474    1.5006   -1.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1699    2.3180    0.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9617    1.2488   -0.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5466    2.6348   -0.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3710    0.5409   -0.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6939   -0.9103    0.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6447    2.2184    1.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2267    2.2636    0.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3281   -3.4380   -0.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6260   -1.2810   -1.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 23  1  0  0  0  0
  2 12  2  0  0  0  0
  3 13  1  0  0  0  0
  3 28  1  0  0  0  0
  4 13  2  0  0  0  0
  5 15  1  0  0  0  0
  5 29  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 22  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25227054

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
29
40
21
22
36
18
37
25
39
5
35
38
20
14
32
19
13
23
26
11
8
34
24
33
31
9
27
28
30
17
2
4
6
16
3
10
12
7
15

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.68
10 0.28
11 0.3
12 0.57
13 0.66
14 0.33
15 0.28
2 -0.57
23 0.4
26 0.36
27 0.36
28 0.5
29 0.4
3 -0.65
4 -0.57
5 -0.68
6 -0.66
7 -0.99
8 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 5 donor
1 7 cation
1 7 donor
3 3 4 13 anion
5 6 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
0180EF2E00000001

> <PUBCHEM_MMFF94_ENERGY>
30.5322

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.878

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17760631586948461205
10353120 184 18116715316383329266
10922049 32 18269280054256504853
10922523 26 18272377490107012782
12138202 97 18339927008707980390
12186901 62 18190198826699421375
12716758 59 18412824672658407552
12932764 1 18408887338957596024
13024252 1 16877942758842934771
13380535 21 18189624855918025130
15279308 100 18340485547951729300
15775835 57 18189055287425496056
16945 1 18333728031128694001
18186145 218 18058156233632339545
18380122 1 17984131836661846192
20511035 2 17825666655859238441
20645476 183 17969233239082686398
20645477 56 18412263926197665744
20711985 344 18338505426357746935
20871998 184 18342181110998792807
20871998 22 18050855721173557307
21296965 12 17823972325831792517
21524375 3 17972869259928028953
22802520 49 18342744039382392982
23419403 2 16677875395240459299
23557571 272 18341896329150686072
23559900 14 18270120103321772486
25 1 17911806769077250333
2748010 2 18268423701716661376
3248919 1 17418372493671571864
53812653 217 18335138683008971107
6333449 129 18410568483451592113
74978 22 18342170038541461784
8030462 33 18040425612122430458
81228 2 18336819913808274553
81539 233 17756419371098908197

> <PUBCHEM_SHAPE_MULTIPOLES>
269.38
4.89
2.39
1.11
3.65
0.11
0.16
-0.54
0.66
-2.21
0.17
0.4
0.18
0.59

> <PUBCHEM_SHAPE_SELFOVERLAP>
546.839

> <PUBCHEM_SHAPE_VOLUME>
157

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$