74866
  -OEChem-04252409313D

 24 24  0     0  0  0  0  0  0999 V2000
    2.4903   -1.3429    0.0435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3726   -0.7928   -0.2903 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950   -0.1011    0.6652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7817    0.2631    0.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9853   -0.4639   -0.6002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2053   -0.7225    0.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4466    1.5898    0.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5271   -0.3815    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8753    1.9309   -0.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8621    0.9451   -0.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8211   -0.9244   -0.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2149   -0.9404    1.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6839    0.7330    1.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5230   -1.3193   -1.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9717    0.3704   -1.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0494   -1.7588    0.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2065    2.3668    0.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1350    2.9642   -0.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680    1.2794   -0.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8118   -0.0038    0.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3986   -1.5654    0.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2050   -0.2318    0.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8960   -0.5154   -1.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4554   -1.8163   -0.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2  5  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  2  0  0  0  0
  7 17  1  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
74866

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
8
11
9
5
3
10
7
6
1
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.36
10 -0.15
11 0.28
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.99
20 0.36
21 0.36
3 0.14
4 -0.14
5 0.27
6 -0.15
7 -0.15
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
0001247200000002

> <PUBCHEM_MMFF94_ENERGY>
28.7965

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18115030688612911820
11806522 49 18412824715803161794
12032990 46 18410016524187586554
14128692 85 18342459235568618648
14251717 144 18411135874443220158
14993402 34 18341618122248332102
15477762 27 18411417349377882279
16945 1 18264782115021575128
18186145 218 17822001030653695751
20201158 50 18260550017324939763
20645477 70 18410852205165846655
20653085 51 13118584929831251470
20671657 53 18409450262840559020
20711985 344 17751071423181014125
20871998 184 17986670372686764548
20871998 22 18200602384410365510
21293036 1 18040718064956408774
21501925 9 18411974771813680952
221490 88 18118972635573147779
23402539 116 18337668603725431342
23402655 69 18408878564772082925
23552423 10 18115035108339948424
2748010 2 17615705358686647168
7364860 26 18200029680739332080

> <PUBCHEM_SHAPE_MULTIPOLES>
215.52
5.82
1.62
0.72
2.74
0.71
-0.01
-3.24
1.05
-0.74
0.08
0.2
-0.01
-0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
435.697

> <PUBCHEM_SHAPE_VOLUME>
126.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$