87174349
  -OEChem-06282409283D

 23 23  0     0  0  0  0  0  0999 V2000
   -0.4108    2.5479    0.9245 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4333    2.4321    0.0203 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2133    0.1744    0.1526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9091   -1.7530    0.9988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1652   -1.7325   -1.1544 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2048   -0.0146    1.0819 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5255    2.3943   -0.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6837    0.9435   -0.9191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7504    0.6769    0.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5224    0.1045   -0.9415 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7488   -1.2662   -0.8834 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2042   -2.0117    0.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4467   -1.3445    1.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4031   -1.1512   -0.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4976    2.7789   -0.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1866    3.0214   -1.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7375    0.5160   -1.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3904    0.9067   -1.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9454    0.6890   -1.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3482   -1.7527   -1.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3670   -3.0814    0.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9985   -1.8803    1.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0611   -2.7116    0.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3  8  1  0  0  0  0
  3 14  1  0  0  0  0
  4 14  1  0  0  0  0
  4 23  1  0  0  0  0
  5 14  2  0  0  0  0
  6  9  1  0  0  0  0
  6 13  2  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  2  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
87174349

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
34
56
21
12
39
27
3
41
22
35
31
15
4
48
16
20
43
50
49
17
14
23
47
45
5
40
54
9
19
28
30
46
25
6
36
37
18
44
2
29
7
33
51
42
53
38
57
13
11
55
32
8
26
10
52
24

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.23
10 -0.15
11 -0.15
12 -0.15
13 0.16
14 0.87
19 0.15
2 -0.1
20 0.15
21 0.15
22 0.15
23 0.5
3 -0.43
4 -0.65
5 -0.57
6 -0.62
7 0.23
8 0.28
9 0.41

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 4 acceptor
1 5 acceptor
1 6 acceptor
3 4 5 14 anion
6 6 9 10 11 12 13 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>
1

> <PUBCHEM_CONFORMER_ID>
05322CCD00000001

> <PUBCHEM_MMFF94_ENERGY>
16.0152

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.429

> <PUBCHEM_SHAPE_FINGERPRINT>
11067466 332 17898572239523533933
11321824 6 18125143957921045671
1420 336 18195798566510761229
14251711 518 18410285891704308735
19766037 51 18335997435950041391
20645476 183 17682406849122384565
20645477 70 17979059815672741911
21634736 98 18264222326691305862
22802520 49 18057046804845449014
232386 152 18117540848121442178
23419403 2 15375612942733834419
23557571 272 18270391694861174170
2748010 2 18340756087804554244
81228 2 18197485230217276313
90525 40 17110728865215690052

> <PUBCHEM_SHAPE_MULTIPOLES>
273.22
4.48
3.2
1.18
0.15
1.02
-0.05
-2.38
0.7
1.17
-0.35
-0.04
-0.14
0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
524.631

> <PUBCHEM_SHAPE_VOLUME>
168.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
