5273569
  -OEChem-05102421023D

 23 24  0     0  0  0  0  0  0999 V2000
   -1.9891    0.8916   -0.0910 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2160   -0.9581    0.3396 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1093    2.6573   -0.0789 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7130    1.7553    0.1362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2359    0.4606   -0.1979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4358   -0.9704    0.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6730    0.3978    0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8817   -1.4207    0.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3674    1.3246    0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9357   -0.5023    0.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6787    0.8668    0.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5682   -1.8807    0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8115   -1.4052    0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0884    0.0392   -0.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9001   -1.2558   -0.8756 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0958   -2.4840    0.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3876   -2.9470    0.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6619   -2.0784   -0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8539    2.7788   -0.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5432    1.2646    0.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9188   -1.5662   -0.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9504   -0.3730   -1.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4026   -2.0766   -1.4019 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  9  1  0  0  0  0
  3 19  1  0  0  0  0
  4 11  1  0  0  0  0
  4 20  1  0  0  0  0
  5 14  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 12  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  2  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5273569

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.23
10 0.08
11 0.08
12 -0.18
13 -0.14
14 0.71
15 0.28
16 0.15
17 0.15
18 0.15
19 0.45
2 -0.36
20 0.45
3 -0.53
4 -0.53
5 -0.57
6 0.03
7 0.08
8 -0.15
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 donor
1 4 donor
1 5 acceptor
6 1 6 7 12 13 14 rings
6 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
10

> <PUBCHEM_CONFORMER_ID>
005077E100000002

> <PUBCHEM_MMFF94_ENERGY>
55.3747

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.478

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18335414660242855242
10465860 71 18268449996007744310
10608611 8 18337386153553657121
10967382 1 18410008831906258755
11132069 177 18411410722106012714
11206711 2 18191305983585392012
11471102 20 18410004460072611189
11680986 33 18339080522219880929
12032990 46 18410862057224653035
12932764 1 17458612419956080683
13140716 1 18409725183813376738
13221675 6 18408886200453970499
13296908 3 18336828692383960291
13380535 21 18264215887870619025
13571099 22 18343020021027217357
14115302 16 18113913636486573942
14325111 11 18337951293987709785
14648413 74 18192149519367694249
14911166 2 18409730621094319143
14993402 34 18410572851596784567
15196674 1 18410291445455497691
15219456 202 18339361971426937042
15442244 35 18411982464021077625
15536298 74 18342737455250165376
16945 1 18337384916476410450
17990270 104 18265612271969902138
18186145 218 18186513319652837799
193761 8 17977384163513527786
19591789 44 16972816013446855873
20201158 50 18412825750674418111
20588541 1 18339927004439711255
20645477 70 18341890813985371463
20871999 31 18196109763267926078
21267235 1 18411145731509579283
21501502 16 18265892634655643015
221490 88 18191873529201636883
2334 1 18265894833673578418
23402539 116 18271795775082980639
23402655 69 18341036485572421805
23463225 33 18408882940715983754
23552423 10 18189051069709459195
23559900 14 18412263918372388182
25 1 18044922494932529693
2748010 2 18338231673631780322
3071541 12 18265900339858938860
5104073 3 18410574028581296435
528886 8 18410848858874438235
53812653 166 18198054983425235744
63268167 104 18339365274378055289
7364860 26 18198624526353766792
81228 2 18195257624201951408
8809292 202 18333454252659784723
9709674 26 18193556890030470811

> <PUBCHEM_SHAPE_MULTIPOLES>
279.35
5.86
2.16
0.66
0.5
0.73
0.04
-1.29
0.87
-0.45
0.02
-0.22
-0.1
0.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
609.149

> <PUBCHEM_SHAPE_VOLUME>
152.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$