19756720
  -OEChem-10111915093D

 26 27  0     0  0  0  0  0  0999 V2000
    0.1756    3.4214    1.0973 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.1652   -3.4219   -1.0983 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.1764    3.4219   -1.0979 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1644   -3.4224    1.0969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7468    1.7097    1.0982 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.7528   -1.7025   -1.0971 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.7478    1.7113   -1.0970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7526   -1.7010    1.0982 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1884    2.8249   -0.0005 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.1791   -2.8256   -0.0005 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.2288    1.4114    0.0002 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.2334   -1.4042    0.0003 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.4425    0.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4403   -0.7100    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2185    1.3940   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2140   -1.3947   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9904    0.6975   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9927   -0.6943   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6685    1.3901    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6642   -1.3986    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8752    0.6898    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8730   -0.7020    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7233    2.4759   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7156   -2.4846    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8168    1.2311    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8130   -1.2463    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 19  2  0  0  0  0
 14 16  1  0  0  0  0
 14 20  2  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 19 21  1  0  0  0  0
 19 23  1  0  0  0  0
 20 22  1  0  0  0  0
 20 24  1  0  0  0  0
 21 22  2  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
M  CHG  8   1  -1   2  -1   5  -1   6  -1   9   1  10   1  11   1  12   1
M  END
> <PUBCHEM_COMPOUND_CID>
19756720

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.52
10 0.91
11 0.91
12 0.91
15 0.13
16 0.13
17 0.13
18 0.13
19 -0.15
2 -0.52
20 -0.15
21 -0.15
22 -0.15
23 0.15
24 0.15
25 0.15
26 0.15
3 -0.52
4 -0.52
5 -0.52
6 -0.52
7 -0.52
8 -0.52
9 0.91

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 1 acceptor
1 1 anion
1 2 acceptor
1 2 anion
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 5 anion
1 6 acceptor
1 6 anion
1 7 acceptor
1 8 acceptor
6 13 14 15 16 17 18 rings
6 13 14 19 20 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
012D76B000000001

> <PUBCHEM_MMFF94_ENERGY>
91.137

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.408

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18194682566572146564
12553582 1 18122911090518262902
13140716 1 18410575041966594488
14790565 3 18121240897748818389
15042514 8 18409167697501870106
16752209 62 18337377335912055814
16945 1 18122344854761807814
193761 8 17689998934120539402
19591789 44 18410860940512200010
20510252 161 18342177778204359168
20739085 24 18193026817813908305
20905425 154 17981043020557474366
21029758 11 18270394035270391872
21029758 27 18189344639583048844
2334 1 18410856589931374982
23402539 116 18271234019489241686
23419403 2 15749148030983922502
23557571 272 18198921365061654276
23559900 14 17908997848520229388
238 59 17324326672416759037
2748010 2 18411138034838046390
350125 39 18265623254644824841
352729 6 18338234839244119622
58807428 26 18337666408975979666
589210 1 17762338424026200768
7364860 26 17765154264862888456
81228 2 18194390319965261298

> <PUBCHEM_SHAPE_MULTIPOLES>
385.87
4.77
4.17
0.93
1.95
0
0
0
0
-1.01
0
-0.47
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
851.282

> <PUBCHEM_SHAPE_VOLUME>
208.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$