1546295
  -OEChem-10101915553D

 28 28  0     0  0  0  0  0  0999 V2000
   -1.1210   -2.4303    1.1605 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7616   -0.6860   -0.2709 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2352   -2.2500   -0.4786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6614    1.0012   -0.7840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1383    0.0889    0.0046 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5618   -1.0520   -0.2977 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.1678   -1.0763    0.2037 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2196    0.4976    0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5391    1.8291    0.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2007   -0.4634   -0.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8801    2.2119    0.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5419   -0.0805   -0.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8815    1.2571    0.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5122    2.8732    0.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7747   -1.0749    0.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0051   -0.0962   -0.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4410   -0.5493   -0.3880 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9454   -1.4885   -0.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1621    3.2498    0.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9154    1.5917    0.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7809    0.8532   -0.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0963    3.0022   -0.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1807    2.6033    1.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0759    3.8468    0.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6298   -1.9288    0.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7822   -0.7782    0.6255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0690    0.2444   -0.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5338   -1.4401   -1.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2  6  1  0  0  0  0
  3  6  2  0  0  0  0
  4 16  2  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  5 21  1  0  0  0  0
  6 12  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 12  2  0  0  0  0
 10 18  1  0  0  0  0
 11 13  2  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 13 20  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
 16 17  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
M  CHG  2   2  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
1546295

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.38
10 -0.15
11 -0.15
12 0.13
13 -0.15
14 0.14
15 0.5
16 0.57
17 0.06
18 0.15
19 0.15
2 -0.52
20 0.15
21 0.37
25 0.37
3 -0.52
4 -0.57
5 -0.55
6 0.91
7 -0.49
8 0.12
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
5

> <PUBCHEM_CONFORMER_ID>
0017983700000001

> <PUBCHEM_MMFF94_ENERGY>
61.4541

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.719

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18119808268725908041
10906281 52 18269014058199341696
11471102 20 18411980307973927172
116883 192 18341616966881075796
12553582 1 18267608873859937810
12788726 201 18338516322826745600
13134695 92 17917144000466568065
13571099 22 18341051908098484769
14115302 16 18040444308062303038
14648413 74 17975976780208955665
14866123 147 17836372540507529619
14911166 2 18334576845388860235
15099037 51 18408603660573348671
15196674 1 18411698790448742989
15279308 132 18186801400405391787
15375358 24 18410008879557178482
15442244 35 18342462517145529825
15848700 24 18341607118425932116
16752209 62 18261951825925440376
18186145 218 18187072971424550245
19049666 15 18263084482074263563
200 152 17846497028264686267
20645477 70 18272937145562204862
20871999 31 18264499394899753868
21029758 11 18413108350979773352
21267235 1 18341058457765466023
221357 26 18410284810121545829
221490 88 18265618873540604715
23402539 116 18342454790430467669
23526113 38 18337668728210671217
23559900 14 18338233877161207776
2748010 2 18195536015418361144
2871803 45 18410297974101401198
3004659 81 18040718014076716794
34934 24 18268705177125836714
495365 180 17987226910164433192
633830 44 18335126614741544375
69090 78 18340482387304335303
81228 2 18196389038788994168
8809292 202 18334580169603694827
9709674 26 18119810467728376427
9981440 41 17192049260850155297

> <PUBCHEM_SHAPE_MULTIPOLES>
321.15
8.42
2.71
0.79
5.59
0.52
-0.11
-2.55
2.22
-1.12
-0.62
0.23
-0.18
0.87

> <PUBCHEM_SHAPE_SELFOVERLAP>
652.269

> <PUBCHEM_SHAPE_VOLUME>
188.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$