52984115
  -OEChem-04262416583D

 28 29  0     0  0  0  0  0  0999 V2000
   -3.6247    2.1302   -0.7914 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9670   -0.1407   -0.0057 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2721   -1.0244   -0.8387 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5696    0.7000    0.6121 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2362   -0.9008   -0.7010 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8183   -0.0214    0.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6276    0.0196    0.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5414    1.0945   -0.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4895   -1.1770    0.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6067   -0.1007    0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3037    0.9470    0.8564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9356    1.0549   -0.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8837   -1.2166    0.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6938    0.9287    0.8293 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3560   -0.0033    0.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.8882   -0.7017 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8069   -0.0473   -0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5871   -1.3545    0.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0379    2.0034   -0.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9422   -2.0552    0.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7837    1.6699    1.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3404   -2.1453    0.7606 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2438    1.6468    1.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0222   -1.6469   -1.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6694   -1.2093    0.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3713   -1.5722    1.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3271   -2.1898   -0.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2526   -1.0445   -0.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 10  1  0  0  0  0
  2 18  1  0  0  0  0
  3 17  1  0  0  0  0
  3 28  1  0  0  0  0
  4 17  2  0  0  0  0
  5  7  2  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 19  1  0  0  0  0
  9 13  2  0  0  0  0
  9 20  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 24  1  0  0  0  0
 18 25  1  0  0  0  0
 18 26  1  0  0  0  0
 18 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
52984115

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
7
6
8
5
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.19
10 0.08
11 -0.15
12 0.19
13 -0.15
14 -0.15
15 0.09
16 0.16
17 0.63
18 0.28
19 0.15
2 -0.36
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
28 0.5
3 -0.65
4 -0.57
5 -0.62
7 0.31
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
3 3 4 17 anion
6 5 7 11 14 15 16 rings
6 6 8 9 10 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
0328793300000001

> <PUBCHEM_MMFF94_ENERGY>
62.3703

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.58

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18340476890073147240
11287383 113 18410856585837043272
11315181 36 16950569904225502048
11471102 20 17918274255886317408
12107183 9 17247217926392795808
12236239 1 16370722638543550451
12403259 415 18272925042138850704
12616971 3 15267058159702547232
12916748 109 18186523211051989864
13081056 2 18412823611764718080
13288520 33 18408324384746136863
13533116 47 15123519073302892246
13760787 5 16702300144477499156
1420 363 18410016550221179875
14386348 63 18343305872396468934
14573314 32 18336266760643535550
15042514 8 18190185775006738323
15219456 202 18343300344762821181
17834072 33 15864075407121201658
17844677 252 18408610253585635276
19141452 34 18130228272098860671
19433438 38 18412544288603390063
19489759 90 17967531268149983137
200 152 17203609285190277187
20279233 1 18341620321086984046
20510252 161 18411136905747327761
20645477 70 17774728567589470966
21033648 29 18131055035353169713
21267235 1 18335428979811590875
2297311 6 18408893927163277237
23175994 123 17846502538502310992
23402539 116 18260260872058741567
23402655 69 17917141698168697597
23557571 272 18408890611411692533
23559900 14 18337103566222744881
26918003 58 17632863048754398435
3004659 81 18188210893483496234
3268164 11 18113889460463441319
34797466 226 18340784727321815364
3545911 37 18272934942676335846
4214541 1 18408603638913733461
474 4 15194129808865041666
5104073 3 18339641127137087458
59755656 215 18334574638166508443
69090 78 18273210928606130359
7495541 125 18341051916619899696

> <PUBCHEM_SHAPE_MULTIPOLES>
340.57
11.84
1.45
0.85
2.56
0.27
0.02
-1.85
0.09
-1.1
-0.13
0.26
0.05
1.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
741.518

> <PUBCHEM_SHAPE_VOLUME>
187.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$