5745355
  -OEChem-04272400493D

 30 29  0     1  0  0  0  0  0999 V2000
    0.2597    1.6641   -0.6990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1701   -0.6672   -1.5819 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3382   -1.5365    0.7116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4585    1.0614    1.3685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9157   -1.1747    0.4792 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8742   -0.4736   -0.0588 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1597    0.4889    0.1035 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1702   -0.2315   -0.2236 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4107   -0.3872   -0.1290 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4122    0.6583    0.0013 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7082    0.3732    0.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7297   -0.0358   -0.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1056    0.2604    0.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1357    0.7964    1.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2446   -1.1228    0.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4390   -0.7273   -1.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3496    1.5600   -0.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7029    0.6816    1.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7771    1.2712   -0.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7592   -0.3527   -1.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5744    0.6381   -0.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8687    2.2766   -0.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0574    0.1192   -2.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8643   -0.7986   -1.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3149   -1.2309    1.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7823    1.7473    1.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1625    0.6017    1.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2021    1.1237   -0.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9630   -0.3967    0.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8730   -0.8766    1.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 22  1  0  0  0  0
  2  8  1  0  0  0  0
  2 23  1  0  0  0  0
  3  9  1  0  0  0  0
  3 25  1  0  0  0  0
  4 10  1  0  0  0  0
  4 26  1  0  0  0  0
  5 12  1  0  0  0  0
  5 30  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5745355

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.68
10 0.28
11 0.27
12 0.28
13 0.27
2 -0.68
22 0.4
23 0.4
24 0.36
25 0.4
26 0.4
3 -0.68
30 0.4
4 -0.68
5 -0.68
6 -0.9
7 0.28
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 cation
1 6 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
0057AACB00000003

> <PUBCHEM_MMFF94_ENERGY>
26.1706

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.916

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17967255291016338956
11062470 55 10809344434103860234
12032990 46 18335706035345997270
12932764 1 17774140354089411154
13214271 11 18335134280466954805
14123238 8 17489869353948581980
14993402 34 18201429273041626053
17834076 25 13695864822581688351
18175812 5 15864360172137663710
190213 19 18342176656943484060
19422 9 18271249326567853642
200 152 17748821929948889443
20201158 50 17022904527569103459
20279233 1 16081374020511918435
20645464 45 15267346236418408173
20711985 327 18187654604159090628
20871999 31 12685097033668918833
21061003 4 17749113287587696484
22485316 2 17894625933319601163
23402539 116 14779537998202532455
3248919 1 16226341317309266103
449060 50 17418374705627240844

> <PUBCHEM_SHAPE_MULTIPOLES>
233.21
8.11
1.19
0.95
5.58
0.03
-0.07
-0.57
0.93
-0.29
0.08
-0.51
0
-0.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
434.781

> <PUBCHEM_SHAPE_VOLUME>
145.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$