5498524
  -OEChem-06192423193D

 28 29  0     0  0  0  0  0  0999 V2000
    0.3674   -1.5686   -0.1603 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0073   -2.0641    0.2263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7333   -2.3809   -0.4410 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8349    0.0122    0.4010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0692    0.1993    0.2449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2746    0.1605    1.6424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6773    1.0524   -0.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7686    0.8309   -0.1832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5015   -0.0108   -0.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2407   -0.4737   -0.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9809    0.0718   -0.7833 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7161    1.8632   -0.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9908   -1.4059   -0.3741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1471    2.4849   -0.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5918   -0.7711    0.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5115    0.2672    0.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0741    1.5841    0.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7377    0.1485    0.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2230    0.9485   -1.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3279   -0.7996   -1.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4266    2.9073   -0.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2341    2.5873   -0.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7421    2.9885   -1.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8312    3.0309    0.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7783    2.4098    0.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9713   -2.0677    0.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3184    0.8554    0.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6045    0.2480    1.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 15  1  0  0  0  0
  2 26  1  0  0  0  0
  3 13  2  0  0  0  0
  4 16  1  0  0  0  0
  4 27  1  0  0  0  0
  5 18  1  0  0  0  0
  5 28  1  0  0  0  0
  6 18  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 14  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 15  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 17  2  0  0  0  0
 12 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5498524

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
5
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.23
10 0.08
11 0.2
12 -0.15
13 0.71
14 0.14
15 0.08
16 0.08
17 -0.15
18 0.66
2 -0.53
21 0.15
25 0.15
26 0.45
27 0.45
28 0.5
3 -0.57
4 -0.53
5 -0.65
6 -0.57
7 -0.17
8 0.03
9 -0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 donor
1 3 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
3 5 6 18 anion
6 1 7 8 9 10 13 rings
6 8 10 12 15 16 17 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>
10

> <PUBCHEM_CONFORMER_ID>
0053E69C00000001

> <PUBCHEM_MMFF94_ENERGY>
48.7616

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.682

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18410288116697535932
11132069 177 18340476859354124336
11471102 20 18410006637193781900
11471102 22 18334306357049197841
12236239 1 17847057784091141285
12251169 10 18412826897382849504
12382932 28 18340488979514404801
12390115 104 17765724898745638664
12553582 1 18410002243822143628
13140716 1 18266174122685950384
13221675 6 18409446986002116590
13380535 21 18337959007622509414
14178342 30 18052242192276857072
15196674 1 18338794645175985332
15209294 21 17846503590880035849
15309172 13 18412265030019701631
15375462 189 18187074053709011730
15442244 35 18339636716622469930
16945 1 18410284818247126612
17844478 74 17967532363356334701
18186145 218 18272652337532434924
19591789 44 18194967331499503126
200 152 18201145595263800141
20510252 161 18200027335428790656
20645477 70 18337378340871132527
21029758 27 18114186328286942700
21267235 1 18410017632484301766
21501502 16 18194679491407185382
22182313 1 18265329500023909788
23184049 59 18410862053266964533
2334 1 17977661240707296188
23402539 116 18201709670139846517
23463225 33 18409447011513405700
23493267 7 17313651664710617653
23559900 14 17095521751814632866
26918003 58 17821445763853688601
2748010 2 18049996994112748804
335352 9 18411133641287021556
34934 24 18410003373213763638
45790113 53 18337948970194131396
5104073 3 18266731562470553746
69090 78 18341326764630936039
7832392 63 18341327915465770070
8809292 202 18260263096756887706

> <PUBCHEM_SHAPE_MULTIPOLES>
335.22
7.51
2.15
0.83
1.18
0.03
0.16
0.05
1.81
-0.5
-0.29
0.61
-0.04
-0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
728.696

> <PUBCHEM_SHAPE_VOLUME>
181.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
