10457
  -OEChem-09232116113D

 26 25  0     0  0  0  0  0  0999 V2000
   -5.5447   -0.7580   -0.0380 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5615    0.7363   -0.0405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5456    1.2833    0.0135 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5426   -1.2915    0.0079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6221   -0.4497    0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6054    0.4665    0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9774    0.2606   -0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9655   -0.2397    0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1630   -0.6971    0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1708    0.6960   -0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4648    0.0621   -0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4718   -0.0688   -0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5451   -1.1014   -0.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5898   -1.1092    0.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5528    1.0858    0.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5503    1.1573   -0.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0327    0.8782   -0.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0352    0.9528    0.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0011   -0.8890   -0.8687 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0350   -0.9064    0.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1304   -1.2963    0.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1347   -1.3640   -0.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1544    1.3396    0.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1390    1.3225   -0.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3866   -0.2546   -0.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3968    0.2221   -0.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 25  1  0  0  0  0
  2 12  1  0  0  0  0
  2 26  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 11  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10457

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
51
13
17
50
20
49
7
6
43
16
19
35
37
34
8
4
41
10
45
31
42
9
53
12
52
3
36
32
11
47
22
29
15
38
14
28
26
33
48
2
18
39
30
24
21
25
5
40
44
46
23
27

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.65
10 0.06
11 0.66
12 0.66
2 -0.65
25 0.5
26 0.5
3 -0.57
4 -0.57
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 1 3 11 anion
3 2 4 12 anion
3 5 7 9 hydrophobe
3 6 8 10 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
000028D900000001

> <PUBCHEM_MMFF94_ENERGY>
5.819

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.713

> <PUBCHEM_SHAPE_FINGERPRINT>
14123238 8 18410855468723371212
1420 363 17894919542196153683
14251718 22 18410855485929633691
15242433 33 18412826897868347694
15501527 16 18339645547418414313
17834072 33 18343581871300244886
17834076 25 18410012147605108994
187816 3 15841555184349649219
20645477 70 18340207389201811990
20719005 15 18410855464428403843
20767249 13 15626223515540198054
22485316 2 18413669123590536230
23402539 116 18273208695106845181
366044 4 18259984889886545955
42788 4 18410856564161623172
522135 26 18407760331387034066
57483677 66 18412823599043502359

> <PUBCHEM_SHAPE_MULTIPOLES>
223.48
13.67
1.02
0.58
0.15
0
0
0.06
0.16
-0.01
0
0
0
-0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
416.072

> <PUBCHEM_SHAPE_VOLUME>
139.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$