5460495
  -OEChem-04252405563D

 17 16  0     0  0  0  0  0  0999 V2000
   -2.0966   -1.0258    0.4644 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2957    1.2070   -0.0927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4326    0.2034   -0.6049 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4946   -0.8718   -0.8353 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4740   -1.0443    0.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6561    0.0346    0.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3388    0.1710    0.5617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4178    1.3259    0.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0652   -1.8009   -0.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0284   -0.6416   -1.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1429   -1.8867    0.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9373   -1.2544    1.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1623    1.1331   -0.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0495    0.0710    1.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4527    1.1153    0.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9515    1.9446    0.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4188    1.8675   -0.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5460495

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
15
9
5
12
2
11
6
4
14
10
7
13
3
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
13 0.37
14 0.06
2 -0.57
3 -0.73
4 0.3
5 0.06
6 0.57
7 0.45
8 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
1 3 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0053520F00000001

> <PUBCHEM_MMFF94_ENERGY>
3.9082

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18263640826209669451
12932741 1 18270128911239348247
14390081 3 18131346393154954121
19973954 147 18341054016769301433
20096714 4 18201430402728716462
20651381 22 17896037813797830238
21040471 1 17988634220771189206
24536 1 17987799592466241507
29004967 10 13406797713786278342
5084963 1 17632573863978958478

> <PUBCHEM_SHAPE_MULTIPOLES>
147.92
3.87
1.33
0.8
0.36
0.14
0.05
1.15
-0.7
0.04
-0.02
-0.08
-0.1
0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
270.364

> <PUBCHEM_SHAPE_VOLUME>
93.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$