71228164
  -OEChem-04252422293D

 27 27  0     1  0  0  0  0  0999 V2000
    4.1186   -1.6182    0.4068 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8896    0.4011   -0.2849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5106    1.1102    0.2208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5958   -1.1490    0.4557 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5704    0.2031    0.4421 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7116    0.0507   -0.8240 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2296    0.0047   -0.5464 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6223    1.6492    0.9405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3980   -1.2188   -0.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5131    1.1851   -0.5241 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9780   -0.2917    0.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7683   -1.2618   -0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8835    1.1421   -0.2676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5111   -0.0814   -0.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9397   -0.1255    0.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1735   -0.4146    1.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9877   -0.8693   -1.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9295    0.8589   -1.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9512    2.3343    0.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3275    1.7459    1.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6428    1.9817    1.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1705   -2.1449   -0.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0366    2.1443   -0.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2384   -2.2249    0.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4234    2.0848   -0.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0256   -1.9348    0.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4737    1.0694    0.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 26  1  0  0  0  0
  2 11  2  0  0  0  0
  3 15  1  0  0  0  0
  3 27  1  0  0  0  0
  4 15  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 12  1  0  0  0  0
  9 22  1  0  0  0  0
 10 13  2  0  0  0  0
 10 23  1  0  0  0  0
 12 14  2  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71228164

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.65
10 -0.15
11 0.66
12 -0.15
13 -0.15
14 0.09
15 0.63
2 -0.57
22 0.15
23 0.15
24 0.15
25 0.15
26 0.5
27 0.5
3 -0.65
4 -0.57
5 0.06
6 0.14
7 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 8 hydrophobe
3 1 2 11 anion
3 3 4 15 anion
6 7 9 10 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
3

> <PUBCHEM_CONFORMER_ID>
043EDB0400000001

> <PUBCHEM_MMFF94_ENERGY>
35.649

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.713

> <PUBCHEM_SHAPE_FINGERPRINT>
11401426 45 18410291407080250213
12032990 46 18333733520028138047
12119455 92 17418091001314525597
12251169 10 18343299292796507516
13214271 11 18341894087288131429
13581323 91 18407757036645945268
13675066 3 18260829319269471683
14943859 89 12319734769481556781
15209294 21 18059303054598811113
15653759 3 18411412925777786800
17804303 29 18411703179456556444
17834072 33 17749397017648642718
200 152 17703500048104684293
20528008 55 18343015622885864701
23402539 116 18131062732408986277
23559900 14 18409165519778922836
351380 180 18131347501404190081
42 15 18334013874039639270
474 4 13757771760096340450
5104073 3 18410292505885081344
69090 78 18202277022229167263
77779 3 18408604764405999216

> <PUBCHEM_SHAPE_MULTIPOLES>
285.22
9.26
1.49
0.8
0.83
0.02
-0.01
-0.74
1.72
0.09
0.17
0.22
0.1
0.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
591.037

> <PUBCHEM_SHAPE_VOLUME>
162.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$