135418940
  -OEChem-09272321133D

 32 34  0     0  0  0  0  0  0999 V2000
    5.9024    0.7039    0.5934 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4950    1.3789   -0.4732 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6643   -0.7770   -0.7002 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5855    0.0990    1.2823 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1047   -2.7988   -0.3608 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4399    0.8753    0.0880 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2504   -1.4542   -0.1753 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8098    0.7223    0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5483    2.0383    0.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4518   -0.4590   -0.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0056    2.0293   -0.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9377   -0.6871   -0.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7099   -0.1900   -0.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6095   -1.6855   -0.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7719   -0.0911   -0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3993    1.0575   -0.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5364   -1.1468    0.4859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5553    0.0945    0.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7909    1.1504   -0.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9280   -1.0541    0.5001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0434    0.1943    0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0279    2.7971   -0.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4805    2.3740    1.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0869    1.8905   -1.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4771    2.9864   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1853   -1.5492    0.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2792   -0.9116   -1.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6460   -2.2610   -0.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8231    1.8891   -0.8905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0812   -2.0452    0.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2600    2.0529   -0.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5154   -1.8793    0.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 21  1  0  0  0  0
  3 21  1  0  0  0  0
  4 21  1  0  0  0  0
  5 14  2  0  0  0  0
  6  8  1  0  0  0  0
  6 13  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 29  1  0  0  0  0
 17 20  2  0  0  0  0
 17 30  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
135418940

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.46
10 -0.12
11 0.23
12 0.37
13 0.42
14 0.62
15 0.09
16 -0.15
17 -0.15
18 -0.14
19 -0.15
2 -0.34
20 -0.15
21 1.16
28 0.37
29 0.15
3 -0.34
30 0.15
31 0.15
32 0.15
4 -0.34
5 -0.57
6 -0.62
7 -0.49
8 0.03
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 5 acceptor
1 7 donor
6 1 8 9 10 11 12 rings
6 15 16 17 18 19 20 rings
6 6 7 8 10 13 14 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>
0812543C00000001

> <PUBCHEM_MMFF94_ENERGY>
45.3412

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.393

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18114459063437794120
10411042 1 17979637828382990222
10595046 47 18272086106709269941
10912923 1 17846499214825189163
11089746 13 17275099557161840856
11471102 20 18413671318592916688
12107183 9 17623580743748093385
12236239 1 17275105020075209498
12403259 415 18113898213327462429
12730499 353 18409456894623771266
12788726 201 17060348374857767089
13402501 40 18334573555602309980
13533116 47 18202002096871770106
13631057 29 17915170446262729439
13675066 3 18040723571563275195
13955234 65 18412824660391061298
14341114 176 18334581243604208888
14528608 73 18271805760850087396
15196674 1 18409449223453341362
15375358 24 18260551142585181387
15961568 22 17458349684375877548
17834072 33 18273212023532341703
17844677 252 18340774728279285957
18222031 100 11530753800519296648
19489759 90 15864065469199901013
19784866 170 18334016133002487432
200 152 18060698390430304099
20157964 124 18412260614909392047
20645477 56 18259983782016604709
20645477 70 18201441346421710942
21267235 1 18411427176590031614
22224240 67 18342448280009055434
23402539 116 18114456850949043375
23402655 69 18272931630634143047
23557571 272 17458341901377671804
23559900 14 18409165541111406024
239999 70 18272094868696210038
2916195 48 18187080663610964953
300161 21 18272645753463679431
335352 9 18411700998599724374
33824 294 18409166589373777898
34934 24 18410852178868502442
351380 180 18408038515838501864
3545911 37 18408887347489611940
4072396 5 18411408511158016234
4073 2 18113904900264741611
4214541 1 18409729526231118797
42630746 31 18343302566004763790
4325135 7 18343015623360592831
4340502 62 17748545939782858754
5104073 3 18261115106620299121
542803 24 17203611479981888401
59755656 215 18408606946666149662
69090 78 18410571786640301311
77779 3 18411700954979917181
8272917 22 18343305842859264310
9709674 26 18409172090657301714
9999458 23 18333732434182270606

> <PUBCHEM_SHAPE_MULTIPOLES>
398.37
13.95
2
0.76
6.91
0.44
0.08
-3.46
0.94
-2.17
-0.23
0.32
-0.01
0.53

> <PUBCHEM_SHAPE_SELFOVERLAP>
856.137

> <PUBCHEM_SHAPE_VOLUME>
224

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$