12310779
  -OEChem-10201915373D

 25 24  0     1  0  0  0  0  0999 V2000
   -1.1355   -0.2796   -1.6756 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5043    0.2994    1.5265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0767    1.9067   -0.0400 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5055   -1.8083   -0.1300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7574   -1.3185    0.4787 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1125    1.3917   -0.4770 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7409   -0.5005    0.6067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0126   -0.2575   -0.2570 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3739    0.3225    0.1020 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1723    0.5443    0.3749 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5740   -0.4369   -0.4949 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5685    0.0169    0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9119    0.1199   -0.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.2920    0.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4289    1.3690   -0.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0578    0.5273    1.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5504   -0.3994   -1.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7569    0.0554   -1.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3341    0.6486    0.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9058   -0.8287   -1.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2730    0.8445    1.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1556    1.9251   -1.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4483   -1.8546    0.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5919   -1.3320    1.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9845    1.7405   -0.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 20  1  0  0  0  0
  2  9  1  0  0  0  0
  2 21  1  0  0  0  0
  3 10  1  0  0  0  0
  3 22  1  0  0  0  0
  4 11  1  0  0  0  0
  4 23  1  0  0  0  0
  5 12  1  0  0  0  0
  5 24  1  0  0  0  0
  6 13  1  0  0  0  0
  6 25  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12310779

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.68
10 0.28
11 0.34
12 0.28
13 0.66
2 -0.68
20 0.4
21 0.4
22 0.4
23 0.4
24 0.4
25 0.5
3 -0.68
4 -0.68
5 -0.68
6 -0.65
7 -0.57
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 7 acceptor
3 6 7 13 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
00BBD8FB00000001

> <PUBCHEM_MMFF94_ENERGY>
22.3761

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.053

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 11167943562743615282
12162725 195 18260833682961798504
12932764 1 17489295382708191477
14325111 11 18409732837291993473
15309172 13 16559035982575242191
15310529 11 18342455907111285109
15775835 57 17775565329880851319
16945 1 16773791476556651648
17844478 74 18201723955143031033
18186145 218 18199478674841677222
190213 19 18060421300282860750
20711985 327 16660651755970665407
23402539 116 18113328726059126903
25610 137 18336834185868528433
3248919 1 18337383847018880749
3286 77 18040432192228469228
57812782 119 16081084887692875712

> <PUBCHEM_SHAPE_MULTIPOLES>
226.45
6.23
1.34
0.99
0.31
0.08
0.06
-0.33
-0.62
0.16
0.04
0.03
-0.02
-0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
434.917

> <PUBCHEM_SHAPE_VOLUME>
137.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$