68279883
  -OEChem-04252409263D

 20 20  0     0  0  0  0  0  0999 V2000
   -2.7862   -1.4511    0.1088 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0629    0.3486   -1.1789 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.1904    0.1701    1.0055 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5069    2.0612    0.2169 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5434    0.1019   -0.0656 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.1654    0.6894    0.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1722    0.2964    0.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1700   -0.2688   -0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5055   -1.0548    0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8367   -1.6200   -0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5010   -2.0131   -0.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2474    1.2712    0.3078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2634    1.4689   -0.5535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6081   -2.3787   -0.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7607   -3.0650   -0.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1962    1.9003    1.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2102    2.7692    0.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4748    2.3513    0.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0091    2.2308   -0.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3633    0.8842   -1.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  5  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  2  0  0  0  0
 12 16  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
M  CHG  2   2  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
68279883

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.19
10 -0.15
11 -0.15
12 -0.18
13 -0.3
14 0.15
15 0.15
16 0.15
17 0.4
18 0.4
19 0.15
2 -0.52
20 0.15
3 -0.52
4 -0.9
5 0.91
6 0.1
7 0.03
8 0.13
9 0.19

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 13 hydrophobe
1 2 acceptor
1 2 anion
1 3 acceptor
1 4 cation
1 4 donor
6 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
0411DE4B00000001

> <PUBCHEM_MMFF94_ENERGY>
52.3722

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.602

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18410855507752714543
12138202 97 18334009459103312143
12423570 1 12175084140702311043
12524768 44 18126574409727209719
13380535 21 18267600030358835843
13380535 76 18337946788641103123
14325111 11 18410293588232630792
14897335 6 18338507530902070119
15775835 57 18186806863424320676
16945 1 18339080517999156171
193761 8 17979070810277192897
20645476 183 17968392207440728790
21040471 1 18411420574813841010
22802520 49 17916322544968404414
2334 1 18411422782517065683
23402655 69 18197481949722079421
23463225 33 18262233318345881146
23552423 10 17613155582409938294
23559900 14 18272378551718146756
2748010 2 18340779134646777831
369184 2 15123521331943908426
5084963 1 17987525968668740067
528886 8 18339637850077000921
53812653 166 18343576330850566049
6333449 129 18343017796118126561
7364860 26 17983571901633437814

> <PUBCHEM_SHAPE_MULTIPOLES>
238.56
4.53
2.02
0.77
0.5
0.46
0.06
-1.51
0.39
-0.82
0
0.33
-0.11
0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
503.627

> <PUBCHEM_SHAPE_VOLUME>
134.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$