5281571
  -OEChem-04182420383D

 24 25  0     0  0  0  0  0  0999 V2000
    1.0015   -2.3623    0.7981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4397   -2.3401   -0.2753 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4846   -1.1729    0.3397 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6195    1.3548   -0.8026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4408   -0.7404   -1.1927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1541   -0.3251    0.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0096    1.1591    0.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1125   -1.0785    0.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3201    1.6853   -0.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3297   -0.9633   -0.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3088   -0.4961    0.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4005    0.8872   -0.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9314    2.0627    0.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6439   -0.2929   -0.3708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2623    1.8172    0.8760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0551    0.8054    0.5230 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3905    2.7222   -0.6637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6883    3.1247    0.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6757    2.5956    1.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0883    0.7896    0.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0908   -2.5165    1.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3692   -2.5576   -0.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2249   -0.5717    0.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5158    2.2855   -1.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  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
  3 11  1  0  0  0  0
  3 23  1  0  0  0  0
  4 12  1  0  0  0  0
  4 24  1  0  0  0  0
  5 14  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7  9  1  0  0  0  0
  7 13  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
  9 17  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5281571

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.53
10 0.09
11 0.08
12 0.08
13 -0.15
14 0.54
15 -0.15
16 -0.14
17 0.15
18 0.15
19 0.15
2 -0.53
20 0.15
21 0.45
22 0.45
23 0.45
24 0.45
3 -0.53
4 -0.53
5 -0.57
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 donor
1 2 donor
1 3 donor
1 4 donor
1 5 acceptor
6 6 7 8 9 11 12 rings
7 6 7 10 13 14 15 16 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>
164

> <PUBCHEM_CONFORMER_ID>
0050972300000002

> <PUBCHEM_MMFF94_ENERGY>
65.019

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.545

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18410294752200494528
11132069 177 18199462182104087096
12202030 40 15575859195871664697
12491281 212 18339936960142099200
13140716 1 18408885174136083298
13221675 6 18338524023317887595
14144814 61 18410858762984555176
14617773 55 18272654540835008809
15279307 12 18410302397189462384
15442244 35 18339080363670185090
15536298 74 18342459223337811964
15775835 57 18340218418023602897
16945 1 18341050808381193609
18186145 218 18187369830794858246
21267235 1 18411146804950631979
21501502 16 18413392012221509488
21634736 98 18197497531071904540
22112679 90 18202276987995899233
22445834 79 18192997023694237097
2334 1 18121217838021283866
23388829 49 18266169539644557145
23402539 116 18201144486381334118
23419403 2 16398224701604322249
23463225 33 18265053535511143546
23552423 10 18336546019158502465
23559900 14 18196382631542236228
2748010 2 17619348053256598497
2897 32 18409450258635392233
3312278 4 18265617765174908429
353137 74 18410009957330231969
528886 8 18336826497692367976
53812653 8 18411991260019264625
57096353 35 18339926012312705460
63268167 104 18333729134724298817
7364860 26 18198626536503884814
90525 40 18202286900674930247

> <PUBCHEM_SHAPE_MULTIPOLES>
299.93
5.17
2.38
0.84
0.93
0.32
0.04
-0.29
0.67
-0.07
-0.24
-0.23
0
-1.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
655.942

> <PUBCHEM_SHAPE_VOLUME>
158.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$