4687
  -OEChem-04192408133D

 21 22  0     0  0  0  0  0  0999 V2000
   -0.0879   -2.3941   -0.0195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0368    1.2726   -0.0190 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875   -0.3123    0.0008 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6008   -0.5969    0.0136 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7809    1.6580   -0.0008 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6534    1.8789    0.0040 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7277   -0.1925    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4972    1.1559    0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3023   -1.1846   -0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8931    0.8088   -0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.9614    0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8615   -1.5302   -0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7255   -1.5250    0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9013    2.6655   -0.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6637    1.1580    0.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6156   -2.0937   -0.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9268   -1.2860    0.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6091   -2.1032    0.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6824   -1.0160    0.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5859   -2.2522    0.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7332   -2.0647   -0.9317 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 10  2  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4687

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.57
10 0.69
11 0.04
12 0.26
13 0.3
14 0.37
15 0.15
2 -0.57
3 0.05
4 -0.42
5 -0.49
6 -0.57
7 -0.24
8 0.29
9 0.71

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 5 donor
3 3 6 11 cation
5 3 6 7 8 11 rings
6 4 5 7 8 9 10 rings

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0000124F00000001

> <PUBCHEM_MMFF94_ENERGY>
20.5134

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.561

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18266458711207904359
12423570 1 11952333942665843443
13380535 76 18266453390170751034
14325111 11 18410573998105158657
16945 1 18194402190954063400
193761 8 18338797939347394438
19973954 147 18410576218582002285
20588541 1 18193561051721418231
21040471 1 18338797926404645664
21501502 16 18410857684926495908
2334 1 18410574032448864901
23463225 33 18263643961720639066
23552423 10 18261394476783309694
23559900 14 18342748404018641140
241688 4 18408602543654842760
2748010 2 18410574002362994957
5084963 1 18202284727257960875
528886 8 18339074900076067857
63268167 104 18412549798988467200
66348 1 18266458698317753722
7364860 26 18342739663148367488

> <PUBCHEM_SHAPE_MULTIPOLES>
235.87
4.17
2.26
0.57
0.38
0.4
0
0.22
0
0.02
-0.01
-0.02
0.01
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
510.618

> <PUBCHEM_SHAPE_VOLUME>
130.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$