14925
  -OEChem-04242421143D

 20 19  0     0  0  0  0  0  0999 V2000
   -1.5213   -1.9273   -1.1749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2119   -1.9483    1.0686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5746    1.3886    1.0318 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2144    0.5587    1.0411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9380    1.6491   -1.1338 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7834    0.6241   -1.1897 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1056   -0.3980   -0.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3052    0.8920    0.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4948   -0.8708    0.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9316   -1.4934   -0.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6681    1.3561    0.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5525    0.1692   -0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1430   -0.1880   -1.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3950    1.7130    0.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3283    0.7318    1.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4899   -1.1031    1.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7823   -1.7948   -0.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1817   -2.6314   -1.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4584    1.6789    0.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8934    1.2393    0.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 18  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  1  0  0  0  0
  3 19  1  0  0  0  0
  4 12  1  0  0  0  0
  4 20  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 12  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14925

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.65
10 0.66
11 0.66
12 0.66
18 0.5
19 0.5
2 -0.57
20 0.5
3 -0.65
4 -0.65
5 -0.57
6 -0.57
7 0.06
8 0.06
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
3 1 2 10 anion
3 3 5 11 anion
3 4 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>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00003A4D00000001

> <PUBCHEM_MMFF94_ENERGY>
15.7951

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.851

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17905039257743686151
100427 49 17834681877986164225
13764800 53 18272099309122454496
15775835 57 18337952277266481000
16945 1 18335707181917603515
19837323 101 17989204819860826579
20653085 51 16128383610045399905
21028194 46 18268150855350399288
21040471 1 18338800000952782568
21524375 3 18195246620274147241
23211744 41 17826242787267777217
5084963 1 18046638810359571416
6333449 129 18201431493360285280
81228 2 18339080518025400243

> <PUBCHEM_SHAPE_MULTIPOLES>
211.74
4.02
2.02
1.11
2.7
0.68
0.09
-1.67
-0.17
-1.62
0.07
-0.09
-0.03
-0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
413.747

> <PUBCHEM_SHAPE_VOLUME>
126.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$