18690341
  -OEChem-10201915523D

 20 20  0     0  0  0  0  0  0999 V2000
   -3.1070   -0.1724   -0.2608 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0211    0.5034    0.7727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4355    0.7620   -0.0972 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1070    0.9773   -0.3786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6213   -0.0231   -1.6202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4390   -1.4902    0.2489 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0376   -1.2907   -0.2471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6917    0.3318    0.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0335   -0.0197    0.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1493   -0.9528    0.5046 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1285    1.4409    0.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2132   -1.1285    0.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4912    1.2651    0.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4541   -0.2031   -0.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7696   -1.8274    0.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2895    2.4436    0.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6169   -2.1375    0.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    2.1558   -0.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2051    0.5016   -0.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0639    0.8428   -0.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  2  8  1  0  0  0  0
  3 19  1  0  0  0  0
  4 14  1  0  0  0  0
  4 20  1  0  0  0  0
  7 14  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 13  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
18690341

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 1.67
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.63
15 0.15
16 0.15
17 0.15
18 0.15
19 0.5
2 -0.27
20 0.5
3 -0.68
4 -0.65
5 -0.65
6 -0.65
7 -0.57
8 0.08
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
3 4 7 14 anion
4 1 3 5 6 anion
6 8 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
1

> <PUBCHEM_CONFORMER_ID>
011D312500000001

> <PUBCHEM_MMFF94_ENERGY>
36.4511

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.714

> <PUBCHEM_SHAPE_FINGERPRINT>
11401426 45 18412258432944634408
11471102 20 18409445881952895852
11543360 7 16588600802142359894
12032990 46 18411987970158686066
12251169 10 10663809789274983369
12932764 1 17385992984303430481
13690532 89 18410294692435079242
13705890 14 18411136956954326770
14325111 11 18410296917064465400
14911166 2 18408046204040964758
14943859 89 14707208833377086632
14993402 34 18131072645029929460
15775835 57 18040150708593466515
16945 1 18334014982315203776
18186145 218 18040992938494383004
200 152 18131067121385475586
20281407 28 15626223515556054870
20645477 70 18411983520678406734
21119208 17 18131911546647955949
21293036 1 18333450962782985240
221490 88 18120941860829643579
22485316 2 17846775213212019724
23402539 116 18343016671253445918
23402655 69 18412826871634333244
23559900 14 18410292528304104250
25 1 18187358792834421883
2748010 2 18049451627818675896

> <PUBCHEM_SHAPE_MULTIPOLES>
256.75
7.46
1.39
0.85
0.67
0.02
-0.19
0.63
-1.51
-0.29
0.11
0.45
-0.01
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
527.413

> <PUBCHEM_SHAPE_VOLUME>
147.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$