70580389
  -OEChem-04162417423D

 33 35  0     1  0  0  0  0  0999 V2000
   -2.0811   -1.8562    0.2686 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9678    1.2199    0.0744 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0573    1.2345    1.3006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9192    0.1141   -1.1228 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7912   -0.6401   -0.0980 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1615    1.6177   -1.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1025    0.1328    1.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3716    2.2850    0.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4716    1.5846    0.9367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5845   -0.3628   -0.6674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7593   -1.5241    0.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6856    0.1090   -0.9448 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3068   -2.2526    0.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7799   -0.6035   -0.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5916   -1.7772    0.3038 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1647   -0.1191   -0.7207 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6888    0.8379    0.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0761   -0.3212   -2.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7376   -0.9304   -0.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3445    2.1176   -1.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0663    1.7835   -1.8049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2447    0.0950    1.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9159   -0.3734    1.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6418    3.3365   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4362    2.2745    0.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6249    2.0987    1.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4190    1.6375    0.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8274    1.0026   -1.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1566   -3.1570    1.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4477   -2.3280    0.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1960    0.3900   -1.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8513   -0.9723   -0.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3070    1.8400    0.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 17  1  0  0  0  0
  2 33  1  0  0  0  0
  3 17  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 28  1  0  0  0  0
 13 15  2  0  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 30  1  0  0  0  0
 16 17  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70580389

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
20
17
23
2
6
19
8
15
24
28
22
11
26
9
16
10
14
5
27
7
18
13
3
12
4
25
21

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.36
10 -0.14
11 0.08
12 -0.15
13 -0.15
14 -0.14
15 -0.15
16 0.2
17 0.66
2 -0.65
28 0.15
29 0.15
3 -0.57
30 0.15
33 0.5
4 0.14
5 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
3 2 3 17 anion
5 1 4 5 10 11 rings
6 10 11 12 13 14 15 rings
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
0434F8A500000001

> <PUBCHEM_MMFF94_ENERGY>
38.31

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.868

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 11024104343617780782
10608611 8 18413389821851290822
11127187 94 11743835867857439837
11132069 177 18186807980184227159
11615756 256 18341617070203228240
11715629 250 18342459222715430390
11769659 78 11097862895007655134
12202030 40 12035450553494281700
12346645 44 18409731750792063018
12363563 72 9583513231127674972
12382932 28 18114741542676826317
12390115 104 18339659892197687364
13140716 1 17828494887481350787
13583140 156 15936400169773967868
13764800 53 18408890615864778817
14178342 30 18041007219387476707
14289901 80 13623824872359233142
14350558 41 11530776898104087880
15209294 21 18410296904126789904
15309172 13 18040719177273921046
15534591 1 18131069307787592951
15775835 57 18341338786228436833
16945 1 18040444299530650535
18186145 218 18342461409270437550
18219364 16 18335132077186161869
18981168 100 18269255907507054073
19930381 70 15979725506369866897
20510252 161 18264487450221228538
20645476 183 14476971102936936285
20671657 53 10519694570991925063
20871999 31 10952053355149870504
21524375 3 18411696595361771654
23402539 116 18197210563017197295
23500284 214 18413674612484790128
23557571 272 18199470046316157583
23559900 14 18341620279255624054
25 1 18201439151703679426
27216 239 18334298664815648145
2748010 2 17751922419643016791
305870 269 18261668173616679250
449060 23 9439404627162707534
5104073 3 18117006485765671281
57003041 12 18408608054197980379
7364860 26 18196653982415769262
81228 2 18117564156545480050
90316 7 17167854262250843060

> <PUBCHEM_SHAPE_MULTIPOLES>
332.24
6.9
2.27
1.15
5.45
0.23
0
-4.24
-1.55
-0.46
-0.41
-0.35
-0.28
0.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
720.352

> <PUBCHEM_SHAPE_VOLUME>
181.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$