8778
  -OEChem-05042421553D

 43 42  0     0  0  0  0  0  0999 V2000
    6.8251   -0.1097   -0.0043 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3178    0.5233    0.0272 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7887    1.1858    0.2292 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9625   -0.9711    1.1554 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0895   -0.6287   -1.3332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1781    0.4694   -0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4647   -0.3632   -0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9058   -0.3804   -0.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7757    0.4295   -0.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3800    0.4523   -0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0240   -0.4553   -0.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6531   -0.3975   -0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3322    0.3416    0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9062    0.4826    0.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5808   -0.5383    0.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1894   -0.3385   -0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8509    0.2981    0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1707    1.0969    0.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1818    1.1494   -0.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4747   -1.0039    0.8687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4354   -1.0385   -0.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9123   -0.9994   -0.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9076   -1.0686    0.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7940    1.0374   -0.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7989    1.1277    0.7716 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3871    1.1313   -0.8769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3767    1.0812    0.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9759   -1.0995    0.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0278   -1.1188   -0.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6470   -1.0848    0.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6741   -1.0095   -0.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3178    1.0175    0.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3856    0.9744   -0.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8967    1.0941    0.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9081    1.1926   -0.8075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5644   -1.1304    1.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5870   -1.2431   -0.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2262   -1.0179    0.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2282   -0.9355   -0.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9107    0.8748   -0.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7320   -0.3487    0.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8884    0.9966    0.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7560    0.9953    0.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  2 16  1  0  0  0  0
  3 43  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 15  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 16  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 17  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8778

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 1.67
16 0.28
2 -0.46
3 -0.68
4 -0.65
43 0.5
5 -0.65

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 17 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 acceptor
4 1 3 4 5 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
0000224A00000001

> <PUBCHEM_MMFF94_ENERGY>
1.4086

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.43

> <PUBCHEM_SHAPE_FINGERPRINT>
11315181 36 17988928886468010091
12091667 2 18334576846306413733
14123256 10 18407759236033152075
14251764 18 18040153998496067849
14251764 46 18410855464423129095
17834076 25 18410292510174740494
18006028 8 18273214197049875321
22224240 67 17821446871839290971
232437 2 18408604755542063346
23521765 1 18341895195273629389
246663 6 18411421713491682447
28498 318 17847063268189410781
33684 2 18410573980856490346
67123 10 18410574002336608069
8209 1 18411700989460981301

> <PUBCHEM_SHAPE_MULTIPOLES>
330.22
32.81
0.87
0.74
19.97
0.03
0.04
-0.23
-0.62
-0.6
-0.04
-0.93
-0.1
0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
589.624

> <PUBCHEM_SHAPE_VOLUME>
213.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$