14110
  -OEChem-04262407323D

 26 26  0     0  0  0  0  0  0999 V2000
    1.0479   -0.8198    0.7843 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4666   -0.2549    2.0594 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9746   -2.2654    0.6310 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0451   -0.1874   -0.4501 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5205   -0.1631    0.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2142   -0.6050   -0.7562 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1775    1.2674   -0.6130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0750    0.8202    1.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4625   -0.0635   -1.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6478   -1.6548   -1.6553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3233    1.3616    0.8824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0170    0.9198   -0.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5485    1.6448   -1.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652   -0.7656   -1.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4140    1.6094   -1.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0094    1.7764    0.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5589    1.1879    2.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0179   -0.3960   -1.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3527   -1.4065   -2.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6539   -2.6348   -1.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2594   -1.7610   -2.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7550    2.1279    1.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9889    1.3416   -0.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3325    1.3178   -0.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7418    1.1740   -2.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6280    2.7292   -1.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  9 12  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  2  0  0  0  0
 11 22  1  0  0  0  0
 12 23  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
M  END
> <PUBCHEM_COMPOUND_CID>
14110

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
8
4
3
6
7
2
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 1.45
10 0.14
11 -0.15
12 -0.15
14 0.42
17 0.15
18 0.15
2 -0.65
22 0.15
23 0.15
3 -0.65
4 -0.91
5 -0.01
6 -0.14
7 0.36
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 acceptor
1 4 donor
6 5 6 8 9 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
0000371E00000001

> <PUBCHEM_MMFF94_ENERGY>
15.6831

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.315

> <PUBCHEM_SHAPE_FINGERPRINT>
12202030 40 14691999362012688325
12326174 3 17532365379446242058
12716758 59 17561081440360655078
12808571 1 18341341023769208973
13024252 1 17607533719216833646
14817 1 12468895599327337846
15775835 57 18408891749604627156
16945 1 18116146662902970179
17357990 137 18198627639920109432
19837323 101 18194415600121620878
20645464 45 15791728598665257257
20645476 183 18341043039138913255
20653085 51 18268451155506443708
21061003 4 16735780139998483074
21524375 3 17822578334103172016
22802520 49 16630528478717008871
23419403 2 16455739368932369723
23552423 10 17700135400763551111
23557571 272 16986575709962744650
27216 239 16372422612644002796
3286 77 16444457980262473283
430814 3 18335990825916030734
5084963 1 18124582094763109707

> <PUBCHEM_SHAPE_MULTIPOLES>
254.66
4.47
1.85
1.62
1.73
0.55
-0.33
-2.66
1.83
0.16
0.17
0.59
0.15
-1.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
504.033

> <PUBCHEM_SHAPE_VOLUME>
152.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$