9964226
  -OEChem-04252405503D

 26 25  0     1  0  0  0  0  0999 V2000
    1.8678   -1.0872   -0.4731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2327   -1.5276    0.7663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1132   -0.1209   -0.7789 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8857    0.8172    0.3828 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2417    1.7496   -0.4012 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7297   -0.1372   -0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0607    0.5175    0.3702 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4833    0.7171    0.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7987    0.0278    0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2361   -0.3826    0.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2534    0.4012    0.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3253   -0.9748   -0.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7113   -0.3602   -1.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6464   -1.1106    0.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0956    0.7549    1.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4671    0.9365    1.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4644    1.6701   -0.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7268    1.7296    0.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1450    2.1674   -0.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2489    1.5424   -1.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7327    1.1487   -0.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7540    0.4126    1.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9213   -1.7629    0.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8994   -1.0089   -1.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3850   -1.2300   -0.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0005   -2.0997    0.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 10  1  0  0  0  0
  2 26  1  0  0  0  0
  3 10  2  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9964226

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
31
21
36
12
48
16
18
40
49
29
10
42
6
8
28
2
43
39
20
47
4
34
3
44
23
26
11
9
45
41
15
38
7
19
13
27
30
46
37
22
33
17
14
5
24
25
35
32

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.57
10 0.66
11 0.3
18 0.37
19 0.36
2 -0.65
20 0.36
26 0.5
3 -0.57
4 -0.73
5 -0.99
7 0.33
8 0.06
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 cation
1 5 donor
3 2 3 10 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00980AC200000001

> <PUBCHEM_MMFF94_ENERGY>
17.2484

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.58

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 13045941304743584720
11987891 38 18413110541713891398
12032990 46 18342463638273944504
12932764 1 13973678378237539256
14123238 8 16917065581688013744
14252887 29 17131838630050296414
14325111 11 18412826867666270608
17834074 16 18412547608861347990
17834076 25 14056717941848179740
190213 19 18408041823031930476
1986462 14 18336267851422836268
200 152 17704066300824645941
20201158 50 18413109463397447435
20279233 1 18410578387841310055
20645477 56 18187928305667163885
20645477 70 17988359256743574614
21061003 4 17775005717201629801
21119208 17 17530682108558402823
22485316 2 18114177540667498466
23402539 116 17968086551571008886
23557571 272 18338802208334390772
3248919 1 16443357437594665264
57812782 119 18410572894366979544

> <PUBCHEM_SHAPE_MULTIPOLES>
219.38
8.79
1.27
0.74
2.68
0.03
0
-1.65
-0.69
-0.35
0
-0.23
-0.05
0.65

> <PUBCHEM_SHAPE_SELFOVERLAP>
416.446

> <PUBCHEM_SHAPE_VOLUME>
134.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$