543664
  -OEChem-10241503413D

 18 17  0     0  0  0  0  0  0999 V2000
   -2.1053   -0.7878    0.0196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2886    1.3697    0.0552 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2146   -0.5283   -0.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3715    0.4698   -0.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1222    0.1602   -0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6896   -0.2280   -0.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4382   -0.2873    0.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6787   -0.1684    0.5342 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1922   -1.1014   -1.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3417   -1.2224    0.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2432    1.1661   -1.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3580    1.0781    0.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8447   -0.8060   -1.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1216   -1.1404    0.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6982    0.3524   -0.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5349    0.2610    1.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6119   -0.6924    0.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5773    0.3981    1.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  6  8  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
543664

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
15
3
13
16
12
11
7
14
4
5
2
6
10
8
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
13 0.15
17 0.15
18 0.15
2 -0.57
3 0.06
4 0.14
5 0.66
6 -0.29
7 0.28
8 -0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
1 8 hydrophobe

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00084BB000000001

> <PUBCHEM_MMFF94_ENERGY>
5.8959

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18271801345613138008
11062470 55 18410575097553275063
12932764 1 17131824348909302366
14325111 11 18411700959153558670
14390081 3 18060416872488187216
15310529 11 14045751378259828471
177051 138 18334857203948432586
21293036 1 8214142949623837571
29004967 10 16415205572078983558
3248919 1 17095533868070199562
5460574 1 8646771088566512478

> <PUBCHEM_SHAPE_MULTIPOLES>
152.9
5.98
0.92
0.66
0.93
0.19
0.01
-0.86
0.85
-0.32
0
0.22
-0.02
-0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
278.359

> <PUBCHEM_SHAPE_VOLUME>
97.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
