643757
  -OEChem-06042102423D

 18 17  0     0  0  0  0  0  0999 V2000
   -3.7686   -0.5305   -0.3400 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9156    2.0697   -0.9884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2095   -0.6509    1.3055 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3579    1.7568    1.1923 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8008   -2.0063   -0.0897 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7057    0.1927    0.4936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5327   -0.0263   -0.9563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1196    0.0428   -0.4415 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7778   -0.9592   -0.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4995   -0.4317    0.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3970    1.3565    0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1753   -0.8136    0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8387    0.9466   -1.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5967   -0.7670   -1.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4797   -1.9433   -0.7621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4028   -0.7937    0.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2583    2.9406   -0.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7370   -1.9681    0.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 16  1  0  0  0  0
  2 11  1  0  0  0  0
  2 17  1  0  0  0  0
  3 10  2  0  0  0  0
  4 11  2  0  0  0  0
  5 12  1  0  0  0  0
  5 18  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
643757

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
19
24
14
15
20
6
18
12
8
25
7
9
16
21
10
13
23
5
22
4
3
11
2
17

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.65
10 0.66
11 0.71
12 0.71
15 0.15
16 0.5
17 0.5
18 0.5
2 -0.65
3 -0.57
4 -0.57
5 -0.65
6 -0.57
7 0.2
8 -0.12
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
3 1 3 10 anion
3 2 4 11 anion
3 5 6 12 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0009D2AD00000001

> <PUBCHEM_MMFF94_ENERGY>
24.7485

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.851

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18130786754589715079
14648413 74 17823419473325508485
16945 1 18263091048873452652
18186145 218 10809347719611871658
20201158 50 18187363229182503147
20653085 51 8574132982274619746
20653091 64 18337681913480694697
20711985 344 17900252005670417488
2748010 2 18196920094467989884
29004967 10 18335420166528007042
528862 383 18263360463740401044
81228 2 17975420113750470600

> <PUBCHEM_SHAPE_MULTIPOLES>
211.74
4.38
1.76
1
2.03
0.59
-0.12
-2.24
-0.32
-1.21
0.03
0.28
0.22
0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
423.309

> <PUBCHEM_SHAPE_VOLUME>
123.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
