6047
  -OEChem-06042102323D

 25 25  0     1  0  0  0  0  0999 V2000
    2.5189   -2.0482    0.5529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8525   -1.4781   -1.2114 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0510   -0.0382   -0.6028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5500   -1.3470    0.2877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5526    1.3806   -0.0143 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3018    0.9726    0.8705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2993    0.6704   -0.2586 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1315    0.6987    0.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6662   -0.5593    0.6993 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8815    1.7113   -0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9893   -0.8120    0.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6449   -0.8068   -0.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2044    1.4588   -0.4603 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7582    0.1972   -0.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5494    0.3973    1.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3716    2.0279    1.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9212    0.9952   -1.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0713   -1.3472    1.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4581    2.6960   -0.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7920    2.2536   -0.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3785    2.3851   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9073    1.1480    0.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4410   -2.0445    0.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0900   -2.4283   -1.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4254    0.7730   -0.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 23  1  0  0  0  0
  2 12  1  0  0  0  0
  2 24  1  0  0  0  0
  3 14  1  0  0  0  0
  3 25  1  0  0  0  0
  4 12  2  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 12  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
 10 13  2  0  0  0  0
 10 19  1  0  0  0  0
 11 14  2  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6047

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
9
7
20
21
3
18
6
12
10
19
15
16
2
8
4
17
14
11
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.53
10 -0.15
11 0.08
12 0.66
13 -0.15
14 0.08
18 0.15
19 0.15
2 -0.65
20 0.15
21 0.36
22 0.36
23 0.45
24 0.5
25 0.45
3 -0.53
4 -0.57
5 -0.99
6 0.14
7 0.33
8 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 donor
1 2 acceptor
1 3 donor
1 4 acceptor
1 5 cation
1 5 donor
3 2 4 12 anion
6 8 9 10 11 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
18

> <PUBCHEM_CONFORMER_ID>
0000179F00000001

> <PUBCHEM_MMFF94_ENERGY>
26.8234

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.658

> <PUBCHEM_SHAPE_FINGERPRINT>
11401426 45 18335417955131747440
12932764 1 18059852926044344017
13296908 3 18059853995232828745
14128692 85 18343582975175587128
14576447 43 18409726304768373966
15375462 189 18270969041339314843
15757776 16 18334572451937827898
15775835 57 18334018263385426725
16945 1 18265326394604149320
18186145 218 17095521760251573586
18619055 16 18339072684010229425
19422 9 18408888429905721155
20645476 183 18411419505662526663
20645477 70 18271523195225983855
23402539 116 17240758476363863660
23402655 69 18260268503714784893
23463225 33 18339922610788225319
23552423 10 18337950202960696913
23559900 14 17846214437292772064
23598291 2 18263077713137174611
2871803 45 18263637545208466303
3312278 4 18413110550013584929
465052 167 17985555696205394711
58051976 100 18409451384291454869
63268167 104 18334859381222467240
7364860 26 17986950945662827368
74978 22 18202277018076689481
7832392 63 18409165485182294781
81228 2 16055774044127720385
90525 40 18272933804278050055
93112 12 18408601457302585725
9939556 21 18410009914501995253

> <PUBCHEM_SHAPE_MULTIPOLES>
259.66
6.04
1.84
0.87
0.97
0.21
-0.02
0.92
-0.91
0.03
-0.01
0.07
0.1
-0.57

> <PUBCHEM_SHAPE_SELFOVERLAP>
540.215

> <PUBCHEM_SHAPE_VOLUME>
147.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
