177583
  -OEChem-09042103023D

 37 38  0     1  0  0  0  0  0999 V2000
    0.5495    1.6797    1.0336 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2939   -0.4835   -0.0698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9637   -1.8216   -0.0687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4191    0.3690   -0.5993 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7487    0.3525    0.5488 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0010    0.1516   -0.7739 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2356    0.1280    0.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8644   -0.8338    1.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9351    0.8902   -0.5369 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2354   -1.0399    1.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3061    0.6840   -0.6899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3207   -0.6443   -0.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9564   -0.2810    0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7214   -0.2712   -0.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7173   -1.2225   -0.3603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0694    1.0385    0.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0610   -0.8643   -0.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4130    1.3968    0.3010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4087    0.4454    0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9702    0.3265   -1.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3438   -0.3270    1.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1655   -0.8569   -1.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3138    0.8757   -1.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7569    1.3044   -0.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3139   -1.4309    1.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4481    1.6549   -1.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -1.7932    1.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8055    1.3098   -1.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4098    1.8195    1.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4676   -2.2472   -0.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3273    1.8026    0.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8365   -1.6047   -0.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6845    2.4146    0.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4549    0.7240    0.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9316    1.3874   -0.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5995    0.1425   -2.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0246    0.0315   -1.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 29  1  0  0  0  0
  2 13  1  0  0  0  0
  2 20  1  0  0  0  0
  3 12  2  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  2  0  0  0  0
  9 26  1  0  0  0  0
 10 13  2  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 30  1  0  0  0  0
 16 18  2  0  0  0  0
 16 31  1  0  0  0  0
 17 19  2  0  0  0  0
 17 32  1  0  0  0  0
 18 19  1  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
177583

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
23
8
13
4
15
19
7
14
17
6
3
9
21
18
20
12
24
2
5
10
11
16
22

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.68
10 -0.15
11 -0.15
12 0.54
13 0.08
14 0.09
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.36
20 0.28
24 0.37
25 0.15
26 0.15
27 0.15
28 0.15
29 0.4
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
4 -0.73
5 0.42
6 0.3
7 -0.14
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 donor
6 14 15 16 17 18 19 rings
6 7 8 9 10 11 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
0002B5AF00000001

> <PUBCHEM_MMFF94_ENERGY>
59.9871

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.524

> <PUBCHEM_SHAPE_FINGERPRINT>
10299344 5 18260830392895498074
10638233 991 17676778642542425668
10968037 39 17676206883626513959
11315181 36 18334579066577840869
11646440 116 16773802519503295091
12091667 2 18273496780286040143
12107183 9 17613991894510982049
12166972 35 16272204223773627259
12236239 1 18335421257771499060
12516196 113 17917709110730094824
12730499 353 15791732993002110704
12788726 201 18200595787293146136
13288520 33 18341894108857965109
13533116 47 18334571296855720738
13914758 101 14261362310285532595
14123256 10 16805323297241392404
14251731 8 18343017783402211561
14251752 14 18342175540120137856
14251764 18 18408322190213105323
15048467 5 18186803582301369644
15183329 4 18410291398105252033
15537594 2 17967808353755072234
17834072 33 18334010610001488481
17844677 252 18130791187244072977
18006028 8 16774079566321198592
18927931 339 18201717393166466455
19489759 90 17489588957319925131
20567600 75 16916791747078568180
20681677 155 18409445921003481010
21033648 29 15554154879521323395
21150785 3 16877941672496140903
21267235 1 18341333388129843867
21521721 280 16732989738838872408
220451 1 18261109668843678499
22224240 67 13695589974813576649
22950370 63 18261108569374066709
2297311 6 18131636672777808689
23035841 295 18408884019259346146
23402539 116 17989199361669556613
23522609 53 18116738268805149780
23536379 177 18335421257291516209
23559900 14 18059004107278460985
26918003 58 13830129516138851535
29717793 49 18342463638632653972
3004659 81 18410575093801763176
335352 9 18413384333790740301
351380 180 10807933777770613650
4073 2 17676775382725304418
4214541 1 18411135849037400213
4325135 7 17676488346040069822
4340502 62 12973602236240857536
4463277 17 18342455954593581560
5385378 56 17631466579204441727
542803 24 18334856117073487955
59755656 215 17131838633733327950
6328613 192 18409733988370174292

> <PUBCHEM_SHAPE_MULTIPOLES>
389
18.05
1.34
0.95
1.08
0.06
-0.08
0.08
2.24
-0.87
-0.15
0.76
-0.03
-1.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
823.781

> <PUBCHEM_SHAPE_VOLUME>
217.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$