6267
  -OEChem-06042102323D

 17 16  0     1  0  0  0  0  0999 V2000
    0.6999   -1.5909    0.8956 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0189   -0.9167   -0.8203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1454   -0.6098   -1.0603 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7805    1.6834    0.0854 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1032    0.1565    1.1081 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6990    0.7436    0.3906 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5174    1.0666   -0.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2275   -0.6457    0.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6597    0.1130   -0.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4822    0.8127    1.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8691    2.0889   -0.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2732    0.9867   -1.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0356    1.6193   -0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6135    1.4403    0.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7155    0.7905    1.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8660   -0.4370    1.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0341   -2.4882    0.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 17  1  0  0  0  0
  2  8  2  0  0  0  0
  3  9  2  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6267

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.65
13 0.36
14 0.36
15 0.37
16 0.37
17 0.5
2 -0.57
3 -0.57
4 -0.99
5 -0.8
6 0.33
7 0.06
8 0.66
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
1 5 donor
3 1 2 8 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0000187B00000002

> <PUBCHEM_MMFF94_ENERGY>
11.171

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.581

> <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 16620464601833680024
18185500 45 18048307847535900314
21040471 1 18118682368671456656
21922407 69 17417519323976970017
23552333 60 18128798885085369927
23552423 10 18410004429765273061
24536 1 17345736521872826085
29004967 10 18186807958614600921
5084963 1 18197197338638332064

> <PUBCHEM_SHAPE_MULTIPOLES>
157.65
2.82
1.47
0.98
0.75
0.12
-0.03
-0.23
0.26
-0.78
-0.1
0.3
-0.18
-0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
301.304

> <PUBCHEM_SHAPE_VOLUME>
96.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
