3233811
  -OEChem-04182416413D

 38 40  0     0  0  0  0  0  0999 V2000
    4.7076   -1.2512    0.6510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0964   -2.3816   -0.2369 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2493   -0.9245   -0.1971 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5615    1.4487    0.0810 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4704   -0.0025    0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5865   -1.0641   -0.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8929    1.2737    0.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1879    0.3403   -0.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6125    0.5358   -0.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8639   -0.1735    0.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7457    2.3611    0.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6926    0.9306    0.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4376   -2.9231   -1.5334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2653   -3.1974    0.9452 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4837   -0.4642    0.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1325    2.1992    0.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1356    1.7269   -0.6703 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8641   -0.2750    0.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5160    1.9163   -0.7387 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3802    0.9153   -0.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1070   -0.9908    0.5527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3307   -1.1515    0.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3325    3.3645    0.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5303   -3.2295   -2.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9615   -2.1834   -2.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0926   -3.7967   -1.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0466   -2.7872    1.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3322   -3.2434    1.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5450   -4.2262    0.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7693    0.8028    0.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1073   -1.3980    0.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7722    3.0666    0.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4897    2.5229   -1.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9172    2.8427   -1.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4405    1.1281   -0.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4034   -0.1421    1.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4214   -0.8681   -0.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6278   -1.8718    0.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 21  1  0  0  0  0
  2  6  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  6  2  0  0  0  0
  3  8  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  2  0  0  0  0
  7 11  2  0  0  0  0
  8  9  1  0  0  0  0
  9 15  2  0  0  0  0
  9 17  1  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  0  0  0  0
 11 16  1  0  0  0  0
 11 23  1  0  0  0  0
 12 16  2  0  0  0  0
 12 30  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 18  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 19  2  0  0  0  0
 17 33  1  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3233811

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
7
3
8
2
5
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.36
10 -0.15
11 -0.15
12 -0.15
13 0.37
14 0.37
15 -0.15
16 -0.15
17 -0.15
18 0.08
19 -0.15
2 -0.84
20 -0.15
21 0.28
22 0.15
23 0.15
3 -0.62
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
4 -0.62
6 0.41
7 0.31
8 0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
3 2 3 6 cation
3 3 4 8 cation
6 3 4 5 6 7 8 rings
6 5 7 10 11 12 16 rings
6 9 15 17 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
0031581300000001

> <PUBCHEM_MMFF94_ENERGY>
96.3287

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.619

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18410288146720401166
10616163 171 18339929323890927790
11036077 51 18335422370173862563
11405975 8 18409729590840069432
11578080 2 17273128235945097801
12107183 9 18192148192549782696
12236239 1 18260550009183358960
12403814 3 17967531277183471429
12553582 1 17764590210813176583
12616971 3 17530962493346649740
12633257 1 18335981991500657926
12788726 201 18267016335930062243
13004483 165 17770487940019506327
13140716 1 18410576235777643984
13167823 11 18334576862837521016
13583140 156 17313383392600252129
13862211 1 18341330089526499247
14420673 8 18265054626961143490
15042514 8 18338239362172080899
15131766 46 16445057428552896356
15196674 1 18408887351668723064
15250474 111 18337101363268863118
15442244 35 18408040719452357692
16752209 62 18199740500396243527
17349148 13 18272930501131870140
17492 89 18263085586087112970
1813 80 17096376042806883494
18186145 218 16805877498388694682
19141452 34 18409728431177696374
21065198 57 18413106191022862000
21267235 1 18335430040847685728
21478907 32 18124592248461988559
21524375 3 18340488864072520745
21781055 127 17629508331203664864
21859007 373 17824521003467244284
23402539 116 18272080579070925773
23503953 91 18410004434445414224
23558518 356 18042975452670421258
23559900 14 18272367581976449376
23569917 315 18341054013297981743
23598288 3 18341051933837159951
23622692 118 18270388524917145734
23728640 28 18413388748247110563
25147074 1 18261673770444284836
312423 11 18115313405114713230
335352 9 18409167671304363356
352729 6 18342188773246764181
4073 2 18260551165178395610
4214541 1 18409730655701983608
474 4 17459478929977781940
474229 33 18412548696099522865
5104073 3 18410292558036761440
5309563 4 17473834299323313787
532947 4 17983018842894825575
5364581 5 18056175090315975344
53777708 50 18190186861279522980
5486654 36 18113622309002670402
559249 180 18337949000470184802
58051976 100 18408609192580578716
5924683 9 18129932494116039958
633830 44 17167864192563422832
67856867 119 18337105800186377104
69090 78 18409730642869835721
7226269 152 17917147191479426992
9709674 26 18343028786960874150
9953998 17 18270661110250395138

> <PUBCHEM_SHAPE_MULTIPOLES>
411.36
10.68
3.08
0.88
11.2
1.73
0.15
-0.58
-1.61
-3.09
0.2
-0.1
0.41
-1.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
900.83

> <PUBCHEM_SHAPE_VOLUME>
222.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$