31348
  -OEChem-05062423453D

 18 17  0     0  0  0  0  0  0999 V2000
   -0.2127   -0.3897    1.5425 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0729   -2.7702    0.0484 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.6682   -1.5111   -0.9891 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2570    0.6861    1.2942 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.1062    1.7483   -0.6793 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.7609    1.7903   -0.6392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4947    0.3606    0.4924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1239   -0.3914    0.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5681    0.8982   -0.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5322   -0.5348   -0.4868 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6073   -1.6861   -0.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0049    1.1579    0.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4697    0.6418   -0.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0498    1.7699    0.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5500    0.9773   -1.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4739   -0.6427   -1.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0275   -1.4391   -0.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6841   -1.1952    1.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 18  1  0  0  0  0
  2 11  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 12  2  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 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
M  CHG  3   2  -1   4  -1   5  -1
M  END
> <PUBCHEM_COMPOUND_CID>
31348

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
10 -0.11
11 0.91
12 0.91
13 0.91
18 0.4
2 -0.9
3 -0.9
4 -0.9
5 -0.9
6 -0.9
7 -0.9
8 0.17
9 -0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
3 2 3 11 anion
3 4 6 12 anion
3 5 7 13 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
00007A7400000001

> <PUBCHEM_MMFF94_ENERGY>
31.9447

> <PUBCHEM_FEATURE_SELFOVERLAP>
56.001

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18341608196478541238
12423570 1 14757653155454223318
13380535 21 18272942643368295791
14648413 74 18048314445075210869
15775835 57 18201441410487504389
161256 15 18192995919993331909
16945 1 18195245512177898671
19837323 101 18054500580554452354
19973954 147 18193837042325929525
20653085 51 18269565003487270008
20711985 344 17692527136639266598
20871998 184 17976550725188736815
21028194 46 18409161142785469473
21040471 1 18340762766657813740
21524375 3 18341040930019566846
230 275 18337663131536111069
23552423 10 18268987592652977511
2748010 2 18410299120351215239
305870 269 18337658733452468866
5084963 1 17843974860207054860
68250623 7 18115014329119664522
81228 2 17620461845682340762

> <PUBCHEM_SHAPE_MULTIPOLES>
226.45
3.85
2.19
1.01
1.56
1.15
0.27
-2.32
0.04
-0.72
-0.41
-0.25
-0.01
0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
453.387

> <PUBCHEM_SHAPE_VOLUME>
131.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$