1320
  -OEChem-05102422073D

 27 29  0     0  0  0  0  0  0999 V2000
    2.5573   -2.3179   -0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0146   -2.3878    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3146    2.9479   -0.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8074   -0.7780   -0.0011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9300   -1.3923   -0.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1632   -0.3381    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0774    1.0557    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3781   -0.4945    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4640    0.8992    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0614   -1.1641    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2394    1.7254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4173   -0.9605   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2457    1.8272    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5465   -1.2659    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7181    1.5216   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5790   -0.1879   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4933    1.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7942   -0.6417    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8799    0.7489   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2057    2.9131    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4945   -2.3520    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8117    2.6042   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958    1.8084   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8500    1.2385   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6935   -2.7561    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6829   -1.7430   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6866   -2.3340   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 25  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  2  0  0  0  0
  4 16  1  0  0  0  0
  4 26  1  0  0  0  0
  5 18  1  0  0  0  0
  5 27  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 13 20  1  0  0  0  0
 14 18  2  0  0  0  0
 14 21  1  0  0  0  0
 15 19  2  0  0  0  0
 15 22  1  0  0  0  0
 16 17  1  0  0  0  0
 17 23  1  0  0  0  0
 18 19  1  0  0  0  0
 19 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1320

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.53
10 0.4
11 0.4
12 0.08
13 -0.15
14 -0.15
15 -0.15
16 0.08
17 -0.15
18 0.08
19 -0.15
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.45
26 0.45
27 0.45
3 -0.57
4 -0.53
5 -0.53
6 0.09
7 0.09
8 0.09
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 donor
6 6 7 12 13 16 17 rings
6 6 7 8 9 10 11 rings
6 8 9 14 15 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
96

> <PUBCHEM_CONFORMER_ID>
0000052800000001

> <PUBCHEM_MMFF94_ENERGY>
57.2263

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.643

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18411693279757457563
10608611 8 18409726248949584341
10616163 171 18340488867897983215
10967382 1 18410575131918281670
11132069 177 18412257328921845944
11471102 20 18410008879319691140
11680986 33 18120376720379344441
11806522 49 18338233873003195607
12032990 46 18410577296703267557
12403259 226 18410849932832832136
13140716 1 18339359652260720025
13221675 6 18411135818582265038
13288520 33 18412266099629991342
13583140 156 14333119724737496623
13862211 1 18410569600064221130
14178342 30 18123459480801836416
14790565 3 18266189515622840724
15196674 1 18410855468723611493
15442244 35 18194965136791950074
15536298 74 18343020012506036456
16945 1 18122624946611505505
17492 89 18338797806241247507
17804303 29 18413110558492846980
193761 8 17834394523157027300
19591789 44 18410855485914212087
200 152 18202561787166319249
20028762 73 18058166305573813983
20510252 161 18344146977322416144
20905425 154 18196936578294086966
21029758 11 18341045298471091145
21267235 1 18410864269132803959
21421861 104 17825950316805504834
21501502 16 18339083678999893769
221490 88 18263369264054596091
2334 1 18410855490319682821
23402539 116 18343012294217677774
23463225 33 18409730651159012053
23559900 14 18196647402794500658
2748010 2 18410572894319617237
2871803 45 18335133207046897007
335352 9 18050285864801649245
34934 24 18411410717805718487
350125 39 18410578383245987193
474 4 17169276042924354732
5104073 3 18411418410092257009
537710 114 18337678610513973341
69090 78 18342736359770001151
7364860 26 18196934585202869385
8809292 202 18260834820901181506
9709674 26 18410580577969039686

> <PUBCHEM_SHAPE_MULTIPOLES>
361.66
7.67
2.48
0.59
1.25
0.34
0
-1.82
0
-0.26
0
0.01
0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
823.769

> <PUBCHEM_SHAPE_VOLUME>
186.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$