69843175
  -OEChem-04262402303D

 28 29  0     0  0  0  0  0  0999 V2000
    3.3054    1.1853   -1.1880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8388   -0.6757    0.6721 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8081    1.6433    0.4896 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7725   -0.5422    0.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5925   -0.6163   -0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5133    0.0573    0.4682 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9557    0.1780    0.9916 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9258   -1.8154   -0.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8985    0.0054   -0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4391   -1.8895   -0.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8200   -2.4888   -0.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1302    1.2099   -0.6649 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6817    1.0396   -0.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4094    1.7500   -0.5941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0702   -0.1199    0.7188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4037    1.0788    0.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4015    1.0494    0.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6487    0.8204    1.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6707   -0.5427    1.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9018   -2.2924   -0.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2885   -2.4286   -1.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9398   -3.4794   -1.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3531    1.7289   -1.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6317    2.6918   -1.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8096   -0.6825    1.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4079    1.4810    0.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1000    1.5104    1.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3871    2.2476   -0.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  9  1  0  0  0  0
  2 15  2  0  0  0  0
  3 13  1  0  0  0  0
  3 27  1  0  0  0  0
  3 28  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 17  1  0  0  0  0
  7 13  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  2  0  0  0  0
  8 20  1  0  0  0  0
  9 12  2  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 14  1  0  0  0  0
 12 23  1  0  0  0  0
 14 16  2  0  0  0  0
 14 24  1  0  0  0  0
 15 16  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69843175

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
48
41
56
66
49
62
38
57
45
32
61
24
34
22
60
40
47
52
46
31
23
35
44
55
26
21
58
64
39
63
54
36
37
4
59
14
30
50
51
33
53
65
2
42
13
27
29
3
25
18
43
28
20
17
9
5
7
16
19
10
11
15
6
8
12

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.57
10 -0.15
11 -0.15
12 -0.15
13 0.57
14 -0.15
15 0.16
16 -0.15
17 0.15
2 -0.62
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.37
28 0.37
3 -0.8
4 -0.14
6 -0.15
7 0.2
8 -0.15
9 0.31

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 donor
6 2 9 12 14 15 16 rings
6 4 5 6 8 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0429B8E700000001

> <PUBCHEM_MMFF94_ENERGY>
45.3407

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18342737420658701629
10608611 8 18192147101596440605
107287 299 18272935981699972207
10980938 120 18271520905834529755
11031198 65 18201717323412800023
11132069 177 18114184125015919573
11543360 7 14189282807355423952
11615756 256 18267870471601739809
11796584 16 11600008738669210181
12403259 118 18040709316039838292
13214271 11 18333730243337317311
13296909 8 15357965729816426487
13380535 21 18272933829789767599
13583140 156 17023446599676066071
14026960 21 18261679254489865133
14123255 52 18341046406387946216
14289901 80 17822012016615686435
14341114 328 17168147870568296984
14415576 193 18339361855441571636
15219456 202 18337392626275055059
15342168 16 18413109437970619485
15375358 24 18187644653241727969
15775835 57 18273493481139298471
17134986 127 18413389856495820454
1741750 31 18271240625132826258
1798214 20 10952055541578699164
1798214 55 18413387648619230208
18186145 218 17417806270610160256
18222031 100 12685093674524354490
204376 136 18343017808913559042
20645477 56 18270963582784118968
20645477 70 18057599868011261951
21499 59 18272364269833821703
21524375 3 18410008870835478930
21756936 100 17533789462438521716
231179 274 18411983555132551344
23227448 37 18125720334074395412
23557571 272 17968958408800138847
23559900 14 18120651327693292835
25 1 18060699494194785714
2916195 48 17916858157850833728
449060 50 18410014312796231393
449060 62 18342177730611429097
458136 41 18201168667200671747
4921388 177 15625931097393188141
4990 188 17060344028176796070
5104073 3 18261680251518228161
633830 44 17560531607374616133
7364860 26 18269837510851945542
7808743 9 18194400228777053608
81228 2 17551491671795262282
81539 233 18409728430713875374
9882013 296 18040718082299749717

> <PUBCHEM_SHAPE_MULTIPOLES>
313.44
8.33
2.16
0.93
0.35
0.76
-0.03
-5.69
0.91
-1.07
-0.55
-0.12
-0.07
0.45

> <PUBCHEM_SHAPE_SELFOVERLAP>
675.472

> <PUBCHEM_SHAPE_VOLUME>
171.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$