5526432
  -OEChem-04242403503D

 25 25  0     1  0  0  0  0  0999 V2000
    3.8026   -1.0637    0.6954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6812   -0.7042   -0.1116 N   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6588    0.2454    0.2138 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9837   -0.0837   -0.0872 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4397   -0.3310    0.2573 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3624    1.8365   -0.2319 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5817    1.2748   -0.2529 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9637   -2.2116   -0.1493 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5156    0.5047    0.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4320   -1.1619   -1.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9509    0.1730    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2411    0.3761    1.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6698   -1.0913    0.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5898    2.2370   -0.3881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6881    1.0460   -0.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9907    0.7200   -0.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5016   -1.7377   -1.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3884   -0.3407   -2.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2271   -1.8472   -1.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2758    0.7302    1.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6020    1.2136    1.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1396   -0.4364    2.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8528    3.2806   -0.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3642   -3.1380   -0.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0281   -2.1623   -0.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  4 12  1  0  0  0  0
  4 16  1  0  0  0  0
  5  9  2  0  0  0  0
  6  9  1  0  0  0  0
  6 14  2  0  0  0  0
  7 11  2  0  0  0  0
  7 14  1  0  0  0  0
  8 13  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 13  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 14 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5526432

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
76
57
40
36
33
75
32
73
72
18
31
53
25
19
48
61
34
80
44
55
38
37
16
10
39
27
21
46
6
68
9
54
43
30
42
23
79
50
78
82
24
13
58
49
22
14
15
59
35
62
70
26
60
77
20
67
51
71
69
81
84
8
64
29
65
45
28
41
17
5
11
66
63
47
7
83
4
56
12
74
2
52
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.57
10 0.27
11 0.45
12 0.27
13 0.63
14 0.6
15 0.36
16 0.36
2 -0.27
23 0.06
24 0.37
25 0.37
3 -0.31
4 -0.63
5 -0.5
6 -0.66
7 -0.66
8 -0.8
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 4 donor
1 7 acceptor
1 8 donor
3 5 6 9 cation
3 6 7 14 cation
5 6 7 9 11 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
9

> <PUBCHEM_CONFORMER_ID>
005453A000000003

> <PUBCHEM_MMFF94_ENERGY>
34.5781

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.939

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18412263930386741833
10922523 26 18334571309392306869
11471102 20 18335136513992399365
12346645 6 18409732897706515236
12932764 1 17702668911703106697
14144814 61 18342178886268913521
14251717 144 18410004464025018422
14252887 29 18339927013398969762
15279307 12 18200031892541988207
15442244 35 18339366253710077145
17041 49 18343025488600063937
19422 9 18341614867027079367
20339313 130 18335707126077851521
20645477 70 18334286583135947967
20871998 22 18268151950989215406
2255824 54 18337394953946908532
22802520 49 17823119173301398549
23598291 2 18272932769053613079
2748010 2 17908135482709218518
6049 1 17240195556353777405
7364860 26 18340204189108116128
84936 182 17914053363201111080
9939556 21 18271524303443570975

> <PUBCHEM_SHAPE_MULTIPOLES>
247.38
6.87
1.96
0.94
5.52
0.28
0.09
-1.36
-1.62
-1.74
0.34
0.8
-0.15
-0.99

> <PUBCHEM_SHAPE_SELFOVERLAP>
500.846

> <PUBCHEM_SHAPE_VOLUME>
147.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$