470
  -OEChem-06042102283D

 18 17  0     1  0  0  0  0  0999 V2000
    1.0306    1.6399   -0.7243 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8454    0.5515    1.0905 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2894   -1.8469   -0.1464 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1271    0.2139    0.3789 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9234   -0.8189    0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4864   -0.6787   -0.5160 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8029    0.4035   -0.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2016    0.5357    0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4018   -1.7164   -0.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8579   -0.9676    1.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4512   -0.6051   -1.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3711    1.3052    0.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8971    0.5673   -1.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1982   -1.7955   -0.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8424   -2.6929   -0.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5711   -0.6038   -0.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7172    1.0105    0.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4839    2.4238   -0.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 18  1  0  0  0  0
  2  8  2  0  0  0  0
  3  6  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  7  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
470

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.65
14 0.36
15 0.36
16 0.36
17 0.36
18 0.5
2 -0.57
3 -0.99
4 -0.99
6 0.33
7 0.27
8 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
1 4 cation
1 4 donor
3 1 2 8 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
1

> <PUBCHEM_CONFORMER_ID>
000001D600000001

> <PUBCHEM_MMFF94_ENERGY>
0.5672

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.579

> <PUBCHEM_SHAPE_FINGERPRINT>
14390081 3 17775566459673593073
20096714 4 18339082708389915461
20653091 64 18267035972050566907
21040471 1 18198624526058133814
23235685 24 18410575123354974237
23552449 11 18200026218795185767
24536 1 18335137630778796327
29004967 10 18261957336357911962
5084963 1 17985842654994914326

> <PUBCHEM_SHAPE_MULTIPOLES>
142.94
3.11
1.48
0.81
2.69
0.25
0.07
-0.51
0.62
-0.8
-0.22
-0.24
-0.14
0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
262.545

> <PUBCHEM_SHAPE_VOLUME>
90.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
