71300050
  -OEChem-04262410083D

 30 30  0     1  0  0  0  0  0999 V2000
   -1.5527    1.0068   -0.2679 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2294   -1.1547    1.8762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3028   -1.6604   -1.3925 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2283    2.5045   -0.3931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2657    0.8794    0.1375 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2403   -0.7229   -1.2636 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0516    0.4087    0.3875 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1811   -1.1864    0.4493 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7211    0.1391   -0.1072 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2699   -1.4017    0.0092 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1245   -0.1636    0.3258 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2370    1.2967    0.2099 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5480   -0.2925   -0.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1989   -0.0486   -0.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4499    0.3956    0.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8177   -2.0128    0.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7910    0.0481   -1.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7007   -2.2704    0.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1707    0.0043    1.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2806    1.4748    1.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0537   -1.1598    0.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5609   -0.3749   -1.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1393    0.9156    1.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0990   -2.0112    2.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7713   -2.4581   -1.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1299    3.2415    0.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1690    0.7737   -0.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4032    0.1135    1.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3217   -0.0838    0.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5534    1.4810    0.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2  8  1  0  0  0  0
  2 24  1  0  0  0  0
  3 10  1  0  0  0  0
  3 25  1  0  0  0  0
  4 12  1  0  0  0  0
  4 26  1  0  0  0  0
  5 13  1  0  0  0  0
  5 27  1  0  0  0  0
  6 14  2  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  9 12  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71300050

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
15
8
14
16
4
6
10
3
13
11
5
12
7
2
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.56
10 0.28
11 0.28
12 0.56
13 0.28
14 0.57
15 0.06
2 -0.68
23 0.37
24 0.4
25 0.4
26 0.4
27 0.4
3 -0.68
4 -0.68
5 -0.68
6 -0.57
7 -0.73
8 0.28
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
2

> <PUBCHEM_CONFORMER_ID>
043FF3D200000001

> <PUBCHEM_MMFF94_ENERGY>
30.1163

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.958

> <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 18260266360499321076
11132069 177 18411136943821557032
11401426 45 18411695491538988461
12032990 46 18410864273622794187
13024252 1 17458347458986094498
13221675 6 18407758136078536139
14115302 16 17458352961456359578
14713566 1 18201719587177056907
14911166 2 18335977640682910805
14943859 89 18334012800128997451
14993402 34 18341886399112120071
15048467 5 17275106128124154760
15775835 57 18333729104606618003
16945 1 18335428967010929163
17846911 113 18335136488396642968
18186145 218 17676765465629720478
18511873 20 18408605898134986101
20201158 50 18202285814364598118
20279233 1 17917998286983983262
20645476 183 17313683640683984062
21501502 16 18050286161091186356
22112679 90 18122310623872913715
22344851 262 18201718504592162142
23402539 116 18411408532184381590
23559900 14 18409450306787224888
2748010 2 17973442397496039905
528886 8 18343015601300479315
53655031 270 18187360987172333169
69090 78 18202560683191094718
7364860 26 17983576600237995464
81228 2 18336560317516672280

> <PUBCHEM_SHAPE_MULTIPOLES>
268.5
6.4
1.68
1.03
2.2
0.52
0.1
0.67
-0.34
-0.47
-0.18
0.25
-0.45
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
535.411

> <PUBCHEM_SHAPE_VOLUME>
155.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$