131751496
  -OEChem-09042105423D

 23 23  0     1  0  0  0  0  0999 V2000
    1.1656    1.0205    1.7212 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.7932   -0.1712   -0.7461 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3603    1.9284   -0.5794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2484   -0.0705   -0.0230 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6037   -1.4606    0.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0959   -1.4068    0.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1301    0.3677    0.0074 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5555   -0.1701   -0.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3442    0.7321   -0.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1190   -0.7696   -0.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0736   -1.9264    0.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3906   -1.9926   -0.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2814   -1.2621    1.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6156   -2.3175    0.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2508    1.1891   -0.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4146    0.3069    0.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7870   -0.4063   -1.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2380   -1.4147    0.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7890   -1.4061   -1.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3558    2.1605    1.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3966    1.7121    1.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4687   -1.4091   -0.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2098    0.3294    0.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  2 10  1  0  0  0  0
  2 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
131751496

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
8
11
4
5
7
10
6
9
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.36
10 0.17
2 -0.36
20 0.1
21 0.1
22 0.1
23 0.1
3 -0.57
4 -0.66
5 0.3
7 0.47
8 0.06
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
07DA5E4800000001

> <PUBCHEM_MMFF94_ENERGY>
18.5552

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18191011512137811867
12524768 44 18122612018902285001
12716758 59 18337668603572223194
12897270 3 18261396675949055198
12932741 1 18272356603343494040
12932764 1 18130498691365248326
13024252 1 17022912263016349251
16945 1 18408317778717300435
20201158 50 18202005412950636446
20645464 45 18128514111436613338
20653085 51 17824002051442716900
20711985 344 18188196659233532645
21040471 1 18046047290526433097
21061003 4 17489599964988912266
21922407 69 15936677182094956945
23235685 24 18260260811691673117
23552423 10 18041560359450912622
2748010 2 18194109952958289487
29004967 10 17275107219304271302
369184 2 11167940242734051478
5084963 1 18413668015298881449

> <PUBCHEM_SHAPE_MULTIPOLES>
202.64
4.55
1.57
1.1
3.3
0.25
0.37
-1.07
-1.21
-0.5
0.16
0.31
0.41
0.77

> <PUBCHEM_SHAPE_SELFOVERLAP>
378.321

> <PUBCHEM_SHAPE_VOLUME>
130.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$