2724488
  -OEChem-04202400073D

 24 24  0     1  0  0  0  0  0999 V2000
   -0.7876   -1.1013    0.5679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5434    2.3494   -0.7043 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0898    1.8487    0.3109 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8378   -0.9658    0.1118 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5784   -1.9224   -1.1849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4464   -0.6958    0.0492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2180    1.2351    0.1232 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2249    0.8229   -0.1798 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1936    0.0793   -0.1345 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5560   -0.4967    0.5157 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5110   -1.5641    0.1942 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6091    0.4107    0.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2850    1.5666    1.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4086    0.7765   -1.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2441   -0.1500   -1.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5907   -0.3384    1.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7193   -2.4752    0.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0105    1.2875   -0.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6340    0.5829    1.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3793    2.7255   -0.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9737    1.9079    1.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4784   -0.2588    0.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8858   -1.1657   -1.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3394   -0.4661    0.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2  7  1  0  0  0  0
  2 20  1  0  0  0  0
  3  8  1  0  0  0  0
  3 21  1  0  0  0  0
  4 10  1  0  0  0  0
  4 22  1  0  0  0  0
  5 11  1  0  0  0  0
  5 23  1  0  0  0  0
  6 12  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2724488

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1
5
4
7
6
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.56
10 0.28
11 0.56
12 0.28
2 -0.68
20 0.4
21 0.4
22 0.4
23 0.4
24 0.4
3 -0.68
4 -0.68
5 -0.68
6 -0.68
7 0.28
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
6 1 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0029928800000002

> <PUBCHEM_MMFF94_ENERGY>
28.6374

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.96

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18410293644410110083
11206711 2 18190462657961140052
12423570 1 11136668530049228328
161256 15 18409166588888318772
16945 1 18335690594790914194
18185500 45 15384162040787385104
193761 8 17543910100939714803
20201158 50 18336825273901047027
20511035 2 18264776638932777026
21040471 1 18194404626242822280
23552423 10 18187652332152681841
241688 4 17691415109244519386
2748010 2 18265057001418038426
5084963 1 18342734079152728338
528862 383 18262230144080056833
66348 1 18337957912231794992

> <PUBCHEM_SHAPE_MULTIPOLES>
211.74
3.55
2.12
0.77
1.78
0.56
0.1
-0.5
-0.4
-0.57
0.38
-0.06
-0.13
0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
422.212

> <PUBCHEM_SHAPE_VOLUME>
123.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$