70640790
  -OEChem-04192423213D

 27 27  0     1  0  0  0  0  0999 V2000
   -2.9596   -2.0986    0.5855 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0675    2.4638   -0.3755 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5384    1.0448    1.7023 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3631    1.4249   -0.3775 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4736   -0.8312   -1.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4710   -0.7801    0.1595 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0624   -0.4726   -0.6153 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7354   -1.5957   -0.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3628    0.8544   -0.6770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8170   -1.4677   -0.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8410    0.6695    0.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5469    0.1913    0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1217   -1.1357    0.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6675    1.1864   -0.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9418    0.5465    0.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4593   -1.8443   -1.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7971   -0.1809   -1.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0031   -1.1960    1.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2430   -1.2410   -1.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4931   -2.6545   -0.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4432   -1.5110    0.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3105    1.6395   -1.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4972   -2.5048   -0.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6010    0.4931   -0.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3233   -0.1320    1.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9920    1.5581    0.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7833    1.9788    1.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 11  1  0  0  0  0
  3 27  1  0  0  0  0
  4 11  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  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 14  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 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70640790

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.19
10 -0.15
11 0.66
12 -0.14
13 0.19
14 0.19
15 0.14
2 -0.19
22 0.15
23 0.15
27 0.5
3 -0.65
4 -0.57
5 0.14
6 0.06
7 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0435E49600000001

> <PUBCHEM_MMFF94_ENERGY>
27.2546

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.43

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18413103935874744732
10857977 72 18336264642987281551
11132069 177 18409725179507742593
12251169 10 18335981974173218902
12382932 28 18410298042393285161
124424 183 18127683842987973854
12500047 106 18044089060085184318
12696612 119 18409448124300468452
12932764 1 17774438394945023118
13296908 3 18335423494980338670
15219456 202 18343865519783764294
15653759 3 18336544924247933546
15775835 57 18131350851620949708
16945 1 18262530203876077631
17802600 8 18270675372744566208
17804303 29 18192438476320028278
18175812 5 18342460339401737159
19049666 15 18054793883929326518
20361792 2 15864069871035061870
20510252 161 18411141342084235777
20528008 55 18412823577742284511
20645464 45 18272092634843412143
20871998 184 18342463681276846055
21501502 16 18343016713876272726
21501925 9 18191027996391326111
21524375 3 17980756048270453725
22169311 14 18341895164686963298
23175994 123 17560526084553205614
23388829 49 17836641195001392111
23402539 116 18338792317794276231
23559900 14 18409449167882517358
2748010 2 18412544288566376214
69090 78 18271520919030713687
7364860 26 18052538768338189359
81228 2 18262248750458501823
84936 182 16967997953790009909

> <PUBCHEM_SHAPE_MULTIPOLES>
282.41
6.54
1.99
0.95
1.1
0.12
0.16
0.07
1.3
-0.35
0.03
0.37
0.15
0.64

> <PUBCHEM_SHAPE_SELFOVERLAP>
585.019

> <PUBCHEM_SHAPE_VOLUME>
163.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$