3299230
  -OEChem-08092309373D

 18 18  0     0  0  0  0  0  0999 V2000
   -4.5080   -0.0157    0.6157 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5363    0.0459   -0.9421 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9782   -2.2986   -0.3484 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0747    2.3093   -0.2890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3959   -0.0336    1.1931 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7185    0.0124   -0.3651 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6634   -0.8054    0.5399 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6954    0.7243    0.5597 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3563   -1.1610   -0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4048    1.1512   -0.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5637    0.0155   -0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8872    0.0557   -0.7455 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6940   -1.2167    1.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4939   -1.2121   -0.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5426    1.1110   -0.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7423    1.1076    1.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9299    0.9793   -1.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9325   -0.8008   -1.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2  6  1  0  0  0  0
  2 11  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
 11 12  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3299230

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
23
15
5
24
16
7
14
19
6
20
4
9
22
26
21
25
18
27
10
11
13
8
2
12
17
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.19
10 0.57
11 0.66
12 0.25
2 -0.19
3 -0.57
4 -0.57
5 -0.57
6 -0.08
7 0.06
8 0.06
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 acceptor
5 6 7 8 9 10 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>
3

> <PUBCHEM_CONFORMER_ID>
0032579E00000001

> <PUBCHEM_MMFF94_ENERGY>
19.8868

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18410567384039911786
12932764 1 18410576189034072861
14251717 144 18410851075436323959
14344429 50 14923947885432724453
15501101 241 18187083957724228765
15775835 57 17703789262180036545
16945 1 18410852161598553358
18186145 218 18343027657985497919
20201158 50 18260265226854873235
20645477 70 18338787919674405791
20871998 22 18054792784618438230
21730867 7 18408045125977923099
2748010 2 18051681153689273686
57812782 119 17967527982964218841

> <PUBCHEM_SHAPE_MULTIPOLES>
230.43
6.31
1.63
0.93
7.72
0
-0.08
-0.01
-1.55
-1.42
0.19
0.39
-0.01
0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
448.065

> <PUBCHEM_SHAPE_VOLUME>
142.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
