6826
  -OEChem-10271505323D

 23 23  0     0  0  0  0  0  0999 V2000
    2.4365    0.6220   -0.2944 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7240   -1.3973    0.5507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8627   -1.8625   -0.2955 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9781   -0.4631   -0.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1499    0.3292    0.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2416    0.1249   -0.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0144    1.7092    0.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3771    1.5049   -0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2491    2.2970    0.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4837   -0.2542    0.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8922   -2.7728    0.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7923    0.1626   -0.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1395   -0.4606   -0.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8701    2.3539    0.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0710   -2.2391   -0.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3605    1.9633   -0.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3554    3.3711    0.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2223   -2.5897    1.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5129   -3.7988    0.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7545   -2.7186   -0.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9040   -0.7108   -0.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0947   -0.0756    0.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4297    0.9664   -0.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  2  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6826

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
2
5
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.43
10 0.63
11 0.37
12 0.28
13 0.15
14 0.15
15 0.4
16 0.15
17 0.15
2 -0.57
3 -0.87
4 0.1
5 0.09
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00001AAA00000001

> <PUBCHEM_MMFF94_ENERGY>
46.8132

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17762054337598624005
12716758 59 18342460305321313484
13024252 1 14923950037322453493
13380535 76 18269833125547749174
14325111 11 18266741264295649088
15669948 3 18410570695691948526
161256 15 17763744690750188837
16945 1 18410567400993213585
193761 8 18051128395936306193
20645476 183 18115603555487395231
20871998 184 18201723997771074247
20871998 22 17835521896380330699
21040471 1 18340199670406582992
22802520 49 18058748922002212918
2334 1 17906730663035787457
23402539 116 18343290457932858917
23552423 10 18117556447115704348
23559900 14 18272089371559680596
241688 4 15672949074828713937
2748010 2 17980186805915500477
369184 2 16008752381298945432
5084963 1 17770772420992723601
53812653 8 18337954476252689937
54173680 148 18410576227219695498
6333449 129 18413106156309578640
81228 2 18339920514854552707

> <PUBCHEM_SHAPE_MULTIPOLES>
230.23
4.19
2.64
0.65
4.16
1.01
-0.01
-0.08
0.41
-2.14
-0.18
0.03
0.01
-0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
474.84

> <PUBCHEM_SHAPE_VOLUME>
133.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
