226269
  -OEChem-05221316243D

 28 28  0     0  0  0  0  0  0999 V2000
    0.0786   -1.6189    0.3652 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5845   -0.6988   -0.3604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9591   -0.1799   -0.4511 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7675    0.6173    0.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1291    0.1455    0.7092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2836   -0.2861    0.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5491    0.1726   -0.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5531    1.9798    0.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7635    1.5350   -0.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7123    2.4385   -0.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2714   -0.6448   -0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3281   -2.4874   -0.7375 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3804   -0.9728    0.7910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0427   -0.7260    1.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6178    0.9229    1.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3631    2.6951    0.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7464    1.8995   -0.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8792    3.4992   -0.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0718    0.6514   -1.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8065    0.1204    0.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1961   -1.5556    0.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8725   -0.8852   -0.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3296   -2.9189   -0.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2080   -1.9802   -1.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3967   -3.3056   -0.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7691   -1.4067    1.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8681   -0.0593    1.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1518   -1.6949    0.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2  7  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
226269

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.36
10 -0.15
11 0.27
12 0.28
13 0.28
16 0.15
17 0.15
18 0.15
19 0.36
2 -0.36
3 -0.9
4 -0.14
5 0.41
6 0.08
7 0.08
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
6 4 6 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>
1

> <PUBCHEM_CONFORMER_ID>
000373DD00000001

> <PUBCHEM_MMFF94_ENERGY>
51.2494

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.376

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18411420609184038011
11471102 20 18409447016494233565
11680986 33 18193562383335262562
12423570 1 11255943143392560793
14251717 144 18411980295447663039
14993402 34 18411144649214341374
15219459 52 18339082708374065222
16945 1 18337685130316247306
19010151 120 18411700958953144385
193761 8 17834960050301835778
20201158 50 18334859390181634323
20645477 70 18409727404970909895
20871998 184 18196644108506858582
20871998 22 18270126686335518959
21501925 9 18410568496262602272
23388829 49 18339356370879123920
23402539 116 18341881962120993318
23559900 14 17838080430792195940
2748010 2 18121797272059031266
5084963 1 18130511846733843112
53812654 25 18343296007135950548
81228 2 17903088741222508513

> <PUBCHEM_SHAPE_MULTIPOLES>
250.81
4.92
2.44
0.79
3.91
0.21
-0.03
-1.76
-0.39
-0.91
0.43
-0.11
-0.13
-0.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
507.715

> <PUBCHEM_SHAPE_VOLUME>
148.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$