54688618
  -OEChem-04232418003D

 24 25  0     0  0  0  0  0  0999 V2000
   -1.5601   -1.5550    0.1535 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9475   -0.1312    0.7914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8659    2.3888   -0.3582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7208   -2.2656   -0.0946 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2928   -0.2649   -1.5199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0578    0.8384    0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6404   -0.4862    0.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0823    1.8384    0.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6914   -0.8290    0.4627 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6441    0.1790    0.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4830    1.0773   -0.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2577    1.5100    0.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3412    0.0539   -0.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9148   -1.3427   -0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7085   -0.3382   -0.3712 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1243   -0.6730   -0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9788   -1.8702    0.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3476    2.8875    0.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9952    2.3052    0.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3987    0.2203   -0.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8263    2.4059   -0.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5637    0.1509    0.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7093   -0.8194   -0.9188 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1463   -1.5974    0.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 14  1  0  0  0  0
  2 10  1  0  0  0  0
  2 15  1  0  0  0  0
  3 11  1  0  0  0  0
  3 21  1  0  0  0  0
  4 14  2  0  0  0  0
  5 15  2  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  2  0  0  0  0
  8 18  1  0  0  0  0
  9 10  2  0  0  0  0
  9 17  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  0  0  0  0
 15 16  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54688618

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.23
10 0.08
11 0.05
12 -0.15
13 -0.14
14 0.71
15 0.66
16 0.06
17 0.15
18 0.15
19 0.15
2 -0.23
20 0.15
21 0.45
3 -0.53
4 -0.57
5 -0.57
6 0.03
7 0.08
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 3 donor
1 4 acceptor
1 5 acceptor
6 1 6 7 11 13 14 rings
6 6 7 8 9 10 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
3

> <PUBCHEM_CONFORMER_ID>
03427B6A00000001

> <PUBCHEM_MMFF94_ENERGY>
51.2473

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.398

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18187077304788342682
10465860 71 18338250318332816988
10751810 167 18260269650560340202
11206711 2 18334287682652525717
11543360 7 15502651667374697427
12032990 46 18341613758329314234
12236239 1 17603586301033096050
13288520 33 18412827971683920686
13296908 3 18272083924581125008
13760787 19 18040993986461200170
14911166 2 18339071606058029213
15219456 202 18059284461590447584
15536298 74 18341329015204563088
16752209 62 18335971026291233411
16945 1 18337663140368736353
17804303 29 18413107286033540761
17870717 6 18199483090474324374
19141452 34 17917714660234419407
1986462 14 18411138030353311454
200 152 16486966272081014104
20279233 1 17917711275662507246
20645476 183 17894353254594363202
20871999 31 18408889537949274364
21267235 1 18409454699568454843
22094290 60 18407761447398081523
22926399 65 18335981956888004100
23175994 123 17203892954927035416
23402539 116 18336261263491474542
23403322 49 18342460309732747702
23557571 272 18342745126483833588
23559900 14 18270959026166592250
2748010 2 18267289001622620633
3312278 4 18340204098586424144
5104073 3 18413105091120637088
559249 180 18189610541372757042
573450 72 18188196612263167002
7364860 26 18055071231574756832
77492 1 17531245032947722744
8809292 202 18334858363526325227
9709674 26 18194115441710040746

> <PUBCHEM_SHAPE_MULTIPOLES>
299.93
7.69
1.98
0.81
6.23
0.29
-0.13
-2.7
-1.28
-2.21
-0.01
0.52
-0.01
0.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
649.103

> <PUBCHEM_SHAPE_VOLUME>
162.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$