28516
  -OEChem-05102405223D

 23 24  0     1  0  0  0  0  0999 V2000
   -1.9379   -0.9313    0.0387 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1393   -1.9290   -0.2264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3414   -2.5143    0.3072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4240    1.4239    0.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2544    0.4010   -0.4247 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0199    1.0679    0.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3859   -0.2794    0.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7444    0.6225   -0.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6444   -1.3414    0.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0106    2.0555    0.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7305   -0.6346   -0.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3509    1.7007   -0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7095    0.3585   -0.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6490    1.3969    1.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6315    2.4323   -0.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0444    0.4376   -1.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0051    0.5239    0.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0546    1.6123   -0.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3251   -0.1350   -0.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7448    3.1049    0.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1160    2.4712   -0.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7592    0.1026   -0.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1067   -1.9562   -0.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2 11  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  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
 10 12  2  0  0  0  0
 10 20  1  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
28516

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 -0.15
11 0.08
12 -0.15
13 -0.15
2 -0.53
20 0.15
21 0.15
22 0.15
23 0.45
3 -0.57
4 0.14
5 0.28
6 -0.14
7 0.09
9 0.63

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 donor
1 3 acceptor
6 1 4 5 6 7 9 rings
6 6 7 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
13

> <PUBCHEM_CONFORMER_ID>
00006F6400000001

> <PUBCHEM_MMFF94_ENERGY>
36.8005

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.324

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18410856542465214633
11206711 2 17906457979946666492
11471102 20 18338229363350994309
12423570 1 16181291817732326827
12524768 44 18409732871730807676
13380535 21 18264502834640926509
13380535 76 18339073899554390066
13897977 150 18410571829373495109
14251717 144 18411129209033733093
14325111 11 18410009957594086549
14617773 55 17702955716444367529
14911166 2 18411427206602087996
15775835 57 18259987084572369669
16945 1 18411705425719339816
17844478 74 17970078948566703715
18186145 218 18412265008676916077
193761 8 18266460004077703362
20201158 50 18412261744169214732
20511035 2 18126562555680776332
20588541 1 18410013268750121188
20645476 183 17823432637262893382
20645477 70 18341886343551787199
21040471 1 18337670939813035424
21501502 16 18265891547859930198
2334 1 18410575119144214603
23402655 69 18342165662381458461
23552423 10 18336547204490380868
23559900 14 18270694168656201380
241688 4 17835805196823332104
25 1 18336261267354022573
2748010 2 18338241577694476671
2897 32 18266180539119287500
5084963 1 18130221536835357281
528886 8 18411132554270100073
53812653 166 18341890835402146568
63268167 104 18412827954087398193
66348 1 18411141329014730280
7364860 26 18272086076660310066

> <PUBCHEM_SHAPE_MULTIPOLES>
249.93
4.27
2.31
0.64
2.15
0.7
-0.01
-0.98
-0.5
-0.71
0.18
0.04
-0.04
0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
540.498

> <PUBCHEM_SHAPE_VOLUME>
137

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$