10413
  -OEChem-06042102343D

 15 14  0     0  0  0  0  0  0999 V2000
    3.2974    0.3526   -0.0120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7045   -0.7396   -0.0088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7215    1.3075    0.0113 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8888    0.2299   -0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3320   -0.6917    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1987   -0.5469    0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6269    0.0882    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8695    0.8678   -0.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8514    0.9219    0.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3120   -1.3169    0.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3199   -1.3367   -0.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2803   -1.2137   -0.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2746   -1.1525    0.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2272    0.9319    0.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5488   -0.2403   -0.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 14  1  0  0  0  0
  2  7  1  0  0  0  0
  2 15  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10413

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.68
14 0.4
15 0.5
2 -0.65
3 -0.57
5 0.06
6 0.28
7 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
3 2 3 7 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
000028AD00000001

> <PUBCHEM_MMFF94_ENERGY>
3.0023

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.43

> <PUBCHEM_SHAPE_FINGERPRINT>
12932764 1 17274813654057880494
14325111 11 18410855434653861058
14390081 3 18413386531938113968
16714656 1 18342175587470364023
23552423 10 18189901915753076082
29004967 10 16272211881405078474
5460574 1 9295290542877622338

> <PUBCHEM_SHAPE_MULTIPOLES>
126.45
4.4
0.98
0.57
1.87
0.13
0
0.08
0
-0.39
0
0.02
-0.01
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
227.447

> <PUBCHEM_SHAPE_VOLUME>
81.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
