838
  -OEChem-04272400593D

 26 26  0     1  0  0  0  0  0999 V2000
    1.8087   -0.5054    1.7945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4264    2.1346    0.3526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9907    0.0053   -0.5111 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8207    0.0202   -0.1998 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5298   -0.7240    0.4051 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0712   -0.5278    0.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3952    0.2275   -0.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5081    0.7239    0.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7138   -1.5964   -0.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8723    0.9073    0.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0782   -1.4129   -0.4946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6574   -0.1611   -0.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6214    0.9089   -1.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8132   -1.7613    0.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1613    1.2694   -0.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1651    0.0754   -1.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0867    1.5633    0.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2778   -2.5777   -0.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0644   -0.9477   -0.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6782   -2.2539   -0.8321 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7673   -0.6145    1.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4081    1.9596   -0.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4530    0.7264   -2.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6830    0.7398   -0.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3761    2.0796    0.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3704   -0.8403   -0.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 21  1  0  0  0  0
  2 10  1  0  0  0  0
  2 25  1  0  0  0  0
  3 12  1  0  0  0  0
  3 26  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  9 11  2  0  0  0  0
  9 18  1  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
838

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.68
10 0.08
11 -0.15
12 0.08
13 0.27
17 0.15
18 0.15
19 0.36
2 -0.53
20 0.15
21 0.4
25 0.45
26 0.45
3 -0.53
4 -0.9
5 0.42
6 -0.14
7 0.27
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 2 donor
1 3 donor
1 4 cation
1 4 donor
6 6 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
10

> <PUBCHEM_CONFORMER_ID>
0000034600000001

> <PUBCHEM_MMFF94_ENERGY>
26.3879

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.529

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18200296759154289773
12119455 92 14707198954920670378
12186901 62 18201726132322185076
12932764 1 17346303891205423519
13024252 1 18040718099601068135
13538477 17 18261380182984851963
14123260 362 17823719605935409444
14911166 2 18272081721579309503
14993402 34 18408319995010024717
15669948 3 18341040891296718247
15775835 57 18040715865991104212
16945 1 18271791433250780779
1813 80 13038646080091670992
18186145 218 16988837259288882187
20300324 65 18341336694679603636
204376 136 16298393500078797794
20645476 183 18186797019570593175
20871999 31 18131070428679371493
21501502 16 18128537059362849727
22926399 37 17894630382958545581
23048698 100 17603858975358183698
23402539 116 18343295989676565502
23559900 14 18131350839358416584
2748010 2 17910935157352079899
369184 2 16660357048442496803
474 4 17531535394570790076
53812653 8 18410571760675000419
77492 1 18113889451557170642
9981440 41 17396425378768315000

> <PUBCHEM_SHAPE_MULTIPOLES>
244.94
6.82
1.51
0.97
5.75
0.26
0.28
1.9
-2.27
-1.02
0
0.6
-0.07
-0.71

> <PUBCHEM_SHAPE_SELFOVERLAP>
500.76

> <PUBCHEM_SHAPE_VOLUME>
142.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$