7342344
  -OEChem-10101916013D

 28 28  0     0  0  0  0  0  0999 V2000
   -4.8834    1.0119    1.0913 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9327    1.1515    0.7710 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.1365   -1.0015    0.3942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0153   -0.2416   -0.8617 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9054   -0.4342   -0.4470 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4439    0.0437    0.4417 N   0  3  0  0  0  0  0  0  0  0  0  0
   -5.1373   -1.2586    1.3162 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8816    0.8961   -0.8314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2904    0.5563   -1.2884 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3550   -0.1698   -0.5364 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9207    1.0498   -0.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1439   -1.3193   -0.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0643   -0.0294    0.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2755    1.1200    0.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4986   -1.2490   -0.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6577   -0.1260    0.6831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9280    1.3056    0.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4997    1.6809   -1.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9098    1.4597   -1.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2781    0.1506   -2.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3877   -1.1492   -1.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3433    1.9680   -0.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.2757   -0.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7750   -1.4128   -0.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6823    2.0869    0.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0826   -2.1646   -0.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9402   -2.1894    0.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7031   -1.1913    2.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2  6  1  0  0  0  0
  3  6  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 21  1  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  0  0  0  0
  5 24  1  0  0  0  0
  6 13  1  0  0  0  0
  7 16  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 22  1  0  0  0  0
 12 15  2  0  0  0  0
 12 23  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
M  CHG  2   2  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
7342344

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.57
10 0.1
11 -0.15
12 -0.15
13 0.13
14 -0.15
15 -0.15
16 0.69
2 -0.52
21 0.4
22 0.15
23 0.15
24 0.37
25 0.15
26 0.15
27 0.37
28 0.37
3 -0.52
4 -0.87
5 -0.73
6 0.91
7 -0.8
8 0.37
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 2 anion
1 3 acceptor
1 4 cation
1 4 donor
1 5 donor
1 7 donor
6 10 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
0070090800000001

> <PUBCHEM_MMFF94_ENERGY>
44.2201

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.804

> <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 17917997182776337977
10912923 1 17203315737055242390
11046707 91 15285356224038642709
11401426 45 8718822098561994164
13237642 15 18260826011902021745
14252887 29 18411420575061825990
17834072 33 14707213218717998598
17834072 8 10519989283311056152
18785283 64 18116436040688850548
20279233 1 18113334190022425311
20281389 69 15769776836295208403
20645477 70 18126266576604977479
231179 274 12103844561856124356
23402539 116 13407069280426522175
23557571 272 17313653833489423669
26918003 58 18334295358081031729
270888 7 14260532153938476171
29717793 49 13912319075482989971
49783359 22 17603583028247112603
5104073 3 18264479599290193296
542803 24 16917065576981622396
602551 16 17168147870451999531
7495541 125 17313104172375929084

> <PUBCHEM_SHAPE_MULTIPOLES>
291.74
11.85
1.32
1.08
4.44
0.1
0.02
0.9
5.04
-0.3
0.08
1.15
-0.02
0.78

> <PUBCHEM_SHAPE_SELFOVERLAP>
597.367

> <PUBCHEM_SHAPE_VOLUME>
168.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$