NMPC 336-3-4-epoxy-ethanone (28430)
  -OEChem-10152314383D

 18 18  0     1  0  0  0  0  0999 V2000
   -0.1255   -1.4964   -0.1518 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5657   -0.5082    0.1243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8365   -0.3199   -0.5013 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2506   -0.2794    0.5055 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2867   -0.3397   -0.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5742    0.2196    0.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8008    1.0590    0.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6589    1.6650   -0.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6903    0.1005   -1.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0046   -0.1913    1.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4025   -0.9641    0.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8928   -0.7936   -0.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2234    1.5266    1.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7210    1.6997   -0.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8508    1.0239    0.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3965    1.7608   -1.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9793    2.2686    0.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6775    2.0302   -0.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
28430

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
18
37
32
31
15
10
22
20
30
24
7
21
29
23
16
19
27
8
36
33
35
9
34
25
38
12
17
3
2
28
26
5
13
4
6
14

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.3
10 0.1
2 -0.57
3 -0.05
4 0.05
5 0.09
6 0.51
8 0.06
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
1 7 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
00006F0E00000001

> <PUBCHEM_MMFF94_ENERGY>
6.3752

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.225

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 14996284755614095741
14325111 11 18411699906759977081
14390081 3 18270116941112882945
19973954 147 18337112379368964121
20096714 4 18336542815012692300
20653085 51 18342190976253835097
21040471 1 18341890852497346682
23552423 10 18337949090469390694
24536 1 18120917658620066218
29004967 10 10447926191525065847
5084963 1 18272366486184464067

> <PUBCHEM_SHAPE_MULTIPOLES>
152.9
3.79
1.4
0.69
1.01
0.31
0
1.03
-0.18
-0.2
0.09
0.04
0.02
-0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
290.828

> <PUBCHEM_SHAPE_VOLUME>
96.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
