193458
 OpenBabel05082101313D

 25 25  0  0  0  0  0  0  0  0999 V2000
   -1.6772   -0.7342    0.1929 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4887    0.0578   -0.3475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6235    1.4713    0.8499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7727    0.2897   -1.1374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3886   -0.6969    0.8792 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3922    0.3448    0.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1200    1.4689   -0.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0409   -0.8759    0.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1453    0.1518   -0.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4966    1.3723   -0.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4176   -0.9723    0.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0431    0.4464    0.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6700   -0.7100   -0.8383 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0879   -1.2202   -0.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0141   -0.3934   -0.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6296    2.4268   -0.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5012   -1.7650    0.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0584    2.2512   -0.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8584   -1.9495    0.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3980    0.0345   -1.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7102   -1.6966   -1.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7033   -1.9650   -0.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9905   -1.5450    0.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1585   -1.1121   -0.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6569    0.5102   -0.7740 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2  9  1  0  0  0  0
  2 14  1  0  0  0  0
  3 12  2  0  0  0  0
  4 15  1  0  0  0  0
  4 25  1  0  0  0  0
  5 15  2  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  2  0  0  0  0
  8 17  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
193458

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.43
10 -0.15
11 -0.15
12 0.63
13 0.34
14 0.28
15 0.66
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.36
25 0.5
3 -0.57
4 -0.65
5 -0.57
6 0.09
7 -0.15
8 -0.15
9 0.08

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
3 4 5 15 anion
6 6 7 8 9 10 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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>
0002F3B20000001C

>  <PUBCHEM_MMFF94_ENERGY>
53.0897

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.504

>  <PUBCHEM_SHAPE_FINGERPRINT>
11401426 45 18409724084596939736
11471102 20 18335982047161198228
11806522 49 18412545422875526866
12236239 1 18202286909417624483
12251169 10 9727631713153088713
13288520 33 18272655610877821518
13690532 89 18410013221842922122
13760787 5 18271810155007877797
14911166 2 18186804682060904126
14943859 89 11602543113070914880
14993402 34 18409169913641210430
15242439 84 17967246503581829663
17834072 8 18335695023408572877
18186145 218 17894903062216585129
200 152 18343581841319928281
20645477 70 18409733980117518558
20671657 53 18411985766867051284
21119208 17 18411134749045724687
21267235 1 18412273830165163003
21501925 9 18342173363183642000
221490 88 18117848921551152482
22485316 2 14476967778574220237
22854114 59 10592045760488682062
23402539 116 17704069564831239121
23402655 69 18335135384447707637
23557571 272 16414930672940147336
23559900 14 18272085063269750024
2871803 45 18334574612274768270
4047638 21 12685093674851388710

>  <PUBCHEM_SHAPE_MULTIPOLES>
279.35
9.62
1.36
0.85
2.14
0.3
0.04
-2.86
1.73
-0.71
-0.06
0.62
0.01
-0.13

>  <PUBCHEM_SHAPE_SELFOVERLAP>
579.384

>  <PUBCHEM_SHAPE_VOLUME>
159.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
