288
  -OEChem-10171923553D

 26 25  0     1  0  0  0  0  0999 V2000
    0.2079    1.1371    0.6769 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8846   -0.7489    0.1019 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.7101    1.1136   -0.5010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2807   -0.1022   -0.0675 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.0217   -0.8790    0.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2332   -0.0829   -0.0644 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5065   -0.9176    0.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2924    1.2192    0.6875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3025    0.1688   -1.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5356   -0.8339    0.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8324   -0.0741   -0.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0527   -1.8310   -0.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0678   -1.0837    1.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2476    0.1843   -1.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4820   -1.0871    1.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4043   -0.3575    0.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4714   -1.8691   -0.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7259    1.9838    0.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3305    1.5726    0.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9768    1.0590    1.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5483    0.9136   -1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1330   -0.7732   -2.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2898    0.5673   -1.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5798   -1.0919    1.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5463   -1.7720   -0.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3655    0.9202    1.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 26  1  0  0  0  0
  2 11  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
M  CHG  2   2  -1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
288

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
4
2
5
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.68
10 -0.11
11 0.91
2 -0.9
26 0.4
3 -0.9
4 -1.01
5 0.5
6 0.28
7 0.5
8 0.5
9 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 cation
3 2 3 11 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0000012000000001

> <PUBCHEM_MMFF94_ENERGY>
37.4179

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.506

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 11024112040225711443
12897270 3 18113613473911615532
12932764 1 16988838371648598682
14144814 61 18408603630603250490
14325111 11 18408325488320610362
15310529 11 18131354085641756871
18186145 218 18187085035840062990
190213 19 18341892982875004466
20201158 50 18408041792872551714
20653085 51 17240203213927129069
21028194 46 17894632560586111518
21293036 1 18335417997464092471
23402539 116 18273206495978042623
23552423 10 18268153045741853531
3248919 1 18412259519471204778
5084963 1 17967813881482963727
57812782 119 17168142360066837558

> <PUBCHEM_SHAPE_MULTIPOLES>
203.79
6.05
1.19
0.95
2.68
0.17
-0.32
-0.8
-0.24
-0.17
0.18
-0.66
0.15
-0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
380.099

> <PUBCHEM_SHAPE_VOLUME>
129.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$