NMPC 931-Cyclopentane, 1-acetyl-1,2-epoxy- (537123)
  -OEChem-12012313043D

 19 20  0     1  0  0  0  0  0999 V2000
   -0.2662    0.5304    1.3008 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9411    0.5170   -1.2651 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1061   -0.1093    0.0737 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7717    1.0879    0.0812 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7113   -1.2971   -0.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1526    0.6689   -0.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1690   -0.8556   -0.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5367    0.0016   -0.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4869   -0.5438    0.8075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4343    2.0545   -0.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763   -2.1835    0.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5350   -1.5307   -1.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3219    0.9189   -1.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9218    1.1590    0.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4787   -1.0890    0.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8621   -1.3594   -0.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5898    0.1737    1.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1156   -1.4973    1.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653   -0.7144    0.3498 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  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  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  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
537123

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
5
4
7
8
3
1
6

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

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
6 1 3 4 5 6 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0008322300000002

> <PUBCHEM_MMFF94_ENERGY>
16.9122

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17560508603324135043
12423570 1 13336177271624400941
137420 1 14373483045474500867
15310529 11 17894635893475289655
16945 1 18272091591155686095
20653085 51 16732978691771264525
21040471 1 18198909097817073585
23552423 10 18261112928671290382
24536 1 17489317373199372264
29004967 10 16200148815504871475
369184 2 17917136235006934546
5084963 1 17676482822121361157

> <PUBCHEM_SHAPE_MULTIPOLES>
173.48
3.18
1.16
0.98
0.76
0.13
-0.02
0.26
0.1
-0.43
0.04
0.4
-0.13
-0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
359.501

> <PUBCHEM_SHAPE_VOLUME>
102.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
