7344
  -OEChem-04252402333D

 18 17  0     1  0  0  0  0  0999 V2000
    0.8827   -0.3016    0.1896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6182    0.4390    0.2797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2899    1.6003   -0.3818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4634   -0.3773    0.3984 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6382   -1.5780   -0.5150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2489    0.4411    0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1125    0.3640   -0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2633   -0.5874    0.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3726   -0.6775    1.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8059   -2.2821   -0.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5699   -2.1053   -0.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6973   -1.2698   -1.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1095    0.6731   -1.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2175    1.2479    0.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2213   -0.1099   -0.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2690   -0.9198    1.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1623   -1.4851   -0.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7392    0.6592   -0.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  4  1  0  0  0  0
  2 18  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7344

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.43
18 0.4
2 -0.68
3 -0.57
4 0.34
6 0.66
7 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 2 donor
1 3 acceptor

> <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>
00001CB000000001

> <PUBCHEM_MMFF94_ENERGY>
1.9116

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.23

> <PUBCHEM_SHAPE_FINGERPRINT>
12932764 1 18260824891400795704
15310529 11 13334729141833002090
16714656 1 18410013208467312367
20653085 51 11963936040933443630
23552423 10 18187928434241356238
29004967 10 18041568030283517984
3248919 1 17132123445931152000
5460574 1 9799691489366712424

> <PUBCHEM_SHAPE_MULTIPOLES>
147.03
4.15
1.32
0.67
2.54
0.05
0.01
0.95
-0.27
-0.51
0.24
-0.07
0.04
-0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
268.792

> <PUBCHEM_SHAPE_VOLUME>
94.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$