91
  -OEChem-04182402003D

 22 22  0     0  0  0  0  0  0999 V2000
   -3.3930    1.8574   -0.0676 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1897    0.3948   -1.1408 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7489    0.0309    1.0574 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9915   -0.1590    0.7001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4513   -0.2788    0.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9087    0.0712   -0.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2570    0.8593    0.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9953   -1.5288    0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6067    0.7472   -0.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3448   -1.6409   -0.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1504   -0.5029   -0.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3596    0.1497   -0.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1229    0.6568    1.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3079   -1.0633    1.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8015   -0.7510   -1.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6411    1.0092   -1.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8388    1.8368    0.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3776   -2.4227    0.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7681   -2.6141   -0.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2002   -0.6037   -0.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2960    1.5955   -0.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1267    0.4558   -0.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 21  1  0  0  0  0
  2 12  1  0  0  0  0
  2 22  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  2  0  0  0  0
  8 18  1  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.53
10 -0.15
11 -0.15
12 0.66
17 0.15
18 0.15
19 0.15
2 -0.65
20 0.15
21 0.45
22 0.5
3 -0.57
4 0.14
5 -0.14
6 0.06
7 -0.15
8 -0.15
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
0000005B00000001

> <PUBCHEM_MMFF94_ENERGY>
22.4173

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.43

> <PUBCHEM_SHAPE_FINGERPRINT>
12138202 97 18202280277951397879
12932764 1 18272370901474394898
13024252 1 17967532406822959123
13296908 3 17274825778845444138
14144814 61 18186518821706163626
14325111 11 18410854339220935818
14897335 6 18337946784214182611
15669948 3 18410569630186891070
15775835 57 18187085018338550877
1741750 31 18270116795363543961
18186145 218 17775571926971645666
1986462 14 18272936033033695694
20201158 50 17632300077093882566
20279233 1 17489586775228755174
20645477 56 18413390921247133865
20645477 70 16343708703544296588
20711983 171 18334859407160816262
21061003 4 16916797343431452507
22169311 21 17632857534042686182
23402539 116 18271232863689247941
23557571 272 18130801065420583061
23559900 14 18131350779107594218
2748010 2 17836065042809236315
3248919 1 17676486172544102858
573450 72 18335405868882741402
6333449 129 18272930531433686547
77492 1 17822282496565854794

> <PUBCHEM_SHAPE_MULTIPOLES>
229.35
7.02
1.42
0.85
6.08
0.04
0
-1.35
1.05
-1.76
0.06
0.65
0
-0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
471.632

> <PUBCHEM_SHAPE_VOLUME>
131.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$