5310979
  -OEChem-04182423523D

 23 23  0     1  0  0  0  0  0999 V2000
   -1.1329    2.4321   -0.5318 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5656   -0.7989    0.7970 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2483    2.4576    1.2814 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9161   -0.8031   -1.3879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4392   -0.9950    0.5184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4754   -0.2784   -1.4048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9979   -2.2060    0.9905 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1336   -0.5186   -0.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6091    0.8892   -0.4906 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3991   -0.0942    0.3223 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0607   -0.8261    0.5072 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0784    1.9944    0.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6786   -0.5950   -0.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3660   -0.6577   -0.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1973   -1.1562   -1.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0053    1.1607   -1.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3643    0.0172    1.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1035   -0.1580    1.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7866   -2.3864    1.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1617   -2.3283    1.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6063    3.1675   -0.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4253   -1.1341    0.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2828   -0.8916    0.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 21  1  0  0  0  0
  2 13  1  0  0  0  0
  2 22  1  0  0  0  0
  3 12  2  0  0  0  0
  4 13  2  0  0  0  0
  5 14  1  0  0  0  0
  5 23  1  0  0  0  0
  6 14  2  0  0  0  0
  7 11  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  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
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 16  1  0  0  0  0
 10 13  1  0  0  0  0
 10 17  1  0  0  0  0
 11 14  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5310979

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
10
5
11
7
4
9
2
8
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.65
10 -0.1
11 0.43
12 0.72
13 0.72
14 0.66
15 0.1
16 0.1
17 0.1
19 0.36
2 -0.65
20 0.36
21 0.5
22 0.5
23 0.5
3 -0.57
4 -0.57
5 -0.65
6 -0.57
7 -0.99
8 -0.19
9 -0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 cation
1 7 donor
3 1 3 12 anion
3 2 4 13 anion
3 5 6 14 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
00510A0300000001

> <PUBCHEM_MMFF94_ENERGY>
22.7663

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.995

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17548979313395150156
10130415 120 18335987544455671074
10353120 184 18408327665911240615
14648413 74 17903079172309166361
15490181 7 17473269773348197804
15848700 24 18343863316291332007
16945 1 18259988162725133958
201361 129 11820090233333091263
20711985 344 18197237861844478982
21130352 189 18338510958164562081
21296965 67 18410854373591204139
21501502 16 17976825616228859795
22802520 49 17770788913925655294
23419403 2 17908942717380877860
23559900 14 18336533929632841818
2748010 2 18047752881963618443
305870 269 17479451687033395497
7364860 26 17839469125827859995
81228 2 18268723722604970360

> <PUBCHEM_SHAPE_MULTIPOLES>
247.92
4.38
2.26
1.1
0.95
1.59
-0.11
-2.5
-0.37
-0.57
0.62
0.06
-0.02
0.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
508.055

> <PUBCHEM_SHAPE_VOLUME>
143

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$