65712867
  -OEChem-05042412223D

 27 28  0     0  0  0  0  0  0999 V2000
   -3.8496   -1.8797   -0.7426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4267    2.6497   -0.0368 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9233    0.1623   -0.7556 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.3487    0.3671   -2.2716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5959    1.2911    0.2486 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6483    0.3850   -0.3925 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7122    0.2086   -1.0811 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.0127    0.0445    0.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3987   -0.0047    0.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7074   -1.0640   -0.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3703    0.1249   -0.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1576   -0.9105   -0.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7797   -0.1819    1.9139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1695   -2.4654   -0.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9243    1.5256   -0.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7229    0.0773   -0.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1322   -0.2299    2.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1039   -0.1000    1.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0157    2.0866    0.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0524    0.2624   -1.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0346   -0.2846    2.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7178   -3.1044    0.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1098   -2.5372    0.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2858   -2.8786   -1.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6290    0.5148   -0.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4285   -0.3682    3.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1478   -0.1421    1.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 15  2  0  0  0  0
  3  7  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  5 19  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  6 25  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 16  1  0  0  0  0
 11 20  1  0  0  0  0
 13 17  2  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 17 26  1  0  0  0  0
 18 27  1  0  0  0  0
M  CHG  2   3  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
65712867

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.57
10 -0.12
11 -0.15
12 0.62
13 -0.15
14 0.14
15 0.69
16 0.13
17 -0.15
18 -0.15
19 0.37
2 -0.57
20 0.15
21 0.15
25 0.37
26 0.15
27 0.15
3 -0.52
4 -0.52
5 -0.54
6 -0.49
7 0.91
8 0.08
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 anion
1 4 acceptor
1 5 donor
1 6 donor
6 5 6 8 10 12 15 rings
6 9 11 13 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
9

> <PUBCHEM_CONFORMER_ID>
03EAB2E300000001

> <PUBCHEM_MMFF94_ENERGY>
52.6607

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.797

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18410846634329564973
11137873 295 16128661825194530685
11471102 20 15936400144362684498
11543360 7 18341058505463741548
11640471 11 17821732719108357628
11796584 16 18058733490538542558
12186901 62 18343023281044551701
12236239 1 17894625942067680841
12363563 72 16056333730343501694
12788726 201 17968938733692853619
13296908 3 17203604904160117898
13538477 17 18114450266695788931
15219456 202 17131541834044110601
15342168 16 15719974499922277766
15534591 1 17895207587887284144
15669948 3 18335412495779901875
16752209 62 18338503210365618795
16945 1 18340193185428154211
18186145 218 17704069573294242305
19049666 15 17489585619513274755
19422 9 17967524653789857227
20325693 3 18413114956855557559
204376 136 15647346272677443192
20510252 161 18201427117268665625
20645476 183 17822286933309782563
20645477 70 15913037712378802276
20871999 31 18343304777163958309
21618674 53 17968389978020269377
21639500 275 16370720465543247796
21756936 100 17604450543016529024
22094290 60 18412547647315307735
22112679 90 18114166523870733832
23175994 123 16774085076294714992
23366157 5 17828478068933180411
23402539 116 18410009919171379316
23526113 38 16988002665839499390
23557571 272 18201710812638330584
23559900 14 17988641844797003994
23598291 2 17822280233107618226
474 4 16805611407984961924
57096353 35 17968087668315461159
6049 1 17560795571753915177
7615 1 17822273670276283617
77492 1 17894620435898502089
88987 49 18340190938790785480

> <PUBCHEM_SHAPE_MULTIPOLES>
332.01
7.71
1.79
1.6
2.14
0
-0.27
-1.08
2.81
-2.93
0.18
2.24
0.02
-0.69

> <PUBCHEM_SHAPE_SELFOVERLAP>
719.338

> <PUBCHEM_SHAPE_VOLUME>
181.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$