13198342
  -OEChem-04232418293D

 20 19  0     1  0  0  0  0  0999 V2000
   -1.0488    1.4453    0.7155 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8299    0.4750   -0.5247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8692   -0.2578   -0.5429 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7598   -0.1686    0.5622 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7712    0.0502    0.5813 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4146    0.5725   -0.6148 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1514   -1.6484    0.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4665   -0.4683   -0.6767 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1754    0.2444    1.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2072   -0.4405    1.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1532    1.6354   -0.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1218    0.1462   -1.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6317   -2.2163    1.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9097   -2.0978   -0.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2265   -1.7765    0.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2985   -1.5380   -0.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1504    0.0817   -1.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6219    1.7511    1.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0986    0.8795    0.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2865   -0.5948   -1.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 18  1  0  0  0  0
  2  6  1  0  0  0  0
  2 19  1  0  0  0  0
  3  8  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 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>
13198342

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
22
9
16
17
2
18
19
4
10
20
5
12
15
21
11
13
7
8
14
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
18 0.4
19 0.4
2 -0.68
20 0.4
3 -0.68
5 0.28
6 0.28
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 7 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
00C9640600000001

> <PUBCHEM_MMFF94_ENERGY>
13.7761

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.53

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18410291445059794005
16714656 1 17632301193785184669
18185500 45 18340197514375237363
21040471 1 18042402602806625090
23552333 60 18335691707208516963
23552423 10 18194680371828391363
24536 1 18113903710526703690
29004967 10 17894629249271607075
5084963 1 17096666476573598712

> <PUBCHEM_SHAPE_MULTIPOLES>
147.03
3.24
1.28
0.93
0.39
0.3
0.02
-0.27
-0.98
-0.38
0.22
0.12
-0.08
-0.47

> <PUBCHEM_SHAPE_SELFOVERLAP>
265.016

> <PUBCHEM_SHAPE_VOLUME>
95.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$