53477707
  -OEChem-10221912023D

 47 48  0     1  0  0  0  0  0999 V2000
    3.6391    0.6576   -0.1644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2910   -0.6691   -0.4444 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1234    0.9998    1.3018 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4733   -1.4789   -0.6890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8472    1.0822   -0.7641 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1551    3.5468   -0.3578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3670   -0.7801   -2.3846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3451   -2.1600   -0.2563 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6070   -3.4484    0.4352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4133    3.2557    0.4247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9350    2.3115    1.8471 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0706   -1.6695    0.7682 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9716   -0.1354   -0.8237 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0822   -1.1680   -0.5908 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2544    1.1910   -0.1064 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6711    1.6771   -0.4537 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4365   -0.5322   -0.9314 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3398   -0.1653   -1.2679 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0800    2.9236    0.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4348   -1.2264   -1.3988 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1340   -1.4418   -0.0527 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3303   -2.7697    1.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3999   -0.1340    0.6279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7809    0.9920    0.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5190   -3.0900    2.6181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1255    2.2314    0.9400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9882    0.0629   -1.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9136   -2.0352   -1.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5191    1.9498   -0.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7276    1.8949   -1.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4708   -0.2782   -1.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9776    0.0475   -2.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6518   -1.2015    1.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4104    2.6789    1.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2564    3.6429    0.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0248   -2.1824   -1.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9488    0.6123    1.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4958   -2.0468    0.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2200   -1.2389   -1.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1090   -0.1406    1.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3954    4.3399    0.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8907   -0.7100   -3.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3824   -2.1895    3.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7827   -3.8360    2.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5247   -3.4882    2.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7533   -2.3075    0.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6171    4.1065    0.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2 13  1  0  0  0  0
  2 18  1  0  0  0  0
  3 15  1  0  0  0  0
  3 37  1  0  0  0  0
  4 17  1  0  0  0  0
  4 39  1  0  0  0  0
  5 18  1  0  0  0  0
  5 24  1  0  0  0  0
  6 19  1  0  0  0  0
  6 41  1  0  0  0  0
  7 20  1  0  0  0  0
  7 42  1  0  0  0  0
  8 21  1  0  0  0  0
  8 46  1  0  0  0  0
  9 22  2  0  0  0  0
 10 26  1  0  0  0  0
 10 47  1  0  0  0  0
 11 26  2  0  0  0  0
 12 14  1  0  0  0  0
 12 22  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 27  1  0  0  0  0
 14 17  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  1  0  0  0  0
 15 29  1  0  0  0  0
 16 19  1  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 20  1  0  0  0  0
 18 32  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 21  1  0  0  0  0
 20 36  1  0  0  0  0
 21 23  1  0  0  0  0
 21 38  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  2  0  0  0  0
 23 40  1  0  0  0  0
 24 26  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53477707

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.56
10 -0.65
11 -0.57
12 -0.73
13 0.28
14 0.3
15 0.28
16 0.28
17 0.56
18 0.56
19 0.28
2 -0.56
20 0.28
21 0.42
22 0.57
23 -0.29
24 0.09
25 0.06
26 0.71
3 -0.68
33 0.37
37 0.4
39 0.4
4 -0.68
40 0.15
41 0.4
42 0.4
46 0.4
47 0.5
5 -0.36
6 -0.68
7 -0.68
8 -0.68
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
20
1 1 acceptor
1 10 acceptor
1 11 acceptor
1 12 donor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
1 6 donor
1 7 acceptor
1 7 donor
1 8 acceptor
1 8 donor
1 9 acceptor
3 10 11 26 anion
6 1 13 14 15 16 17 rings
6 5 18 20 21 23 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0330014B00000003

> <PUBCHEM_MMFF94_ENERGY>
61.8051

> <PUBCHEM_FEATURE_SELFOVERLAP>
101.689

> <PUBCHEM_SHAPE_FINGERPRINT>
10064457 181 17897190007436800826
10366900 7 18041009396830179827
12160290 23 17463707728912621822
12553582 1 17758670053736085314
12788726 201 17396972930962754442
13140716 1 18341335513273920820
13583140 156 18116164264053898473
14178342 30 18267286677971123050
14251751 93 18272940388230695623
14713325 29 17759535756535302648
14787075 74 17761203715173375311
14955137 171 18049736122063015234
15209289 33 18335710429166398798
15375462 189 18044379318460153098
16752209 62 17702930462516689023
19078846 21 18196365923243170010
20691752 17 18259985985609530748
23419403 2 15958329147469164670
23558518 356 18338527442317810893
23559900 14 17987520312529101399
312423 11 18341618134911577669
34934 24 18124319302883450678
35225 105 17245529445830913952
352729 6 17615973643987694620
392239 28 18120945167991339651
474 4 18261957469744998156
5104073 3 18272369750670813384
633830 44 18410580599707126916
70251023 43 18130493224004146199
7097593 13 18119247255634003611
7615 1 18197760146994956767
7832392 63 18270684138841506204
81228 2 17391642464084124362
8509985 295 17688312283452998985
9981440 41 17767956898933701792

> <PUBCHEM_SHAPE_MULTIPOLES>
465.52
7.9
4.1
1.66
0.94
0.5
-0.36
2.57
0.57
-1.89
-2.11
0.75
-0.88
-1.96

> <PUBCHEM_SHAPE_SELFOVERLAP>
965.223

> <PUBCHEM_SHAPE_VOLUME>
258.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$