NMPC 114-1-Oxacyclopropyl-3,4-epoxycyclohexane (542875)
  -OEChem-10102316133D

 20 21  0     1  0  0  0  0  0999 V2000
    1.5455   -0.7548   -0.9202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9759    0.0296    0.5363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8039   -0.3247   -0.6592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5390    1.1146   -0.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0416   -0.6817    0.4151 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9561    0.3686   -0.1304 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5580   -0.2215    0.4932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3763   -0.4307    0.4575 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2939    0.4739    0.4308 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4159    0.4268   -0.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4426   -0.1079    1.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8036   -0.7051   -0.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3182   -0.7354   -1.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8758    1.6668   -0.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3610    1.6997    0.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292   -1.4012    1.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5251    1.3278   -0.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3782    0.6083    1.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3851    0.5161    0.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3881    0.2998   -1.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  6  9  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  3  0  0  0  0
  9 10  2  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
542875

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.3
10 -0.3
11 0.1
12 0.1
13 0.1
14 0.1
15 0.1
16 0.1
17 0.1
18 0.15
19 0.15
20 0.15
3 -0.2
4 -0.2
5 0.15
6 0.09
7 -0.1
8 -0.1
9 -0.19

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 10 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0008489B00000001

> <PUBCHEM_MMFF94_ENERGY>
11.0467

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 15285355124358268338
11062470 55 18040152924537927032
12251169 10 13912327893018888411
124424 183 17748824128977523888
12932764 1 14405179526483716155
14252887 29 12685085965427608896
14390081 3 18113900433988883001
177051 138 9511166457163220977
18342897 14 13479130190020868918
190213 19 15123790686433109176
20645464 45 13767927893214543961
20645477 56 18408605830038092393
20645477 70 18130229237706970742
20724930 31 11095879380447446828
20828058 44 8790886280832048388
20871999 31 17846202372713794205
21119208 17 17132115744759553580
21293036 1 16559031605634152754
22169311 14 11458430128635067877
22485316 2 11312060928484084108
23402539 116 18411692188571981484
23402655 69 17846500296566253361
265663 24 18413383242009125842
42 15 11674877779849667481

> <PUBCHEM_SHAPE_MULTIPOLES>
199.93
8.37
0.92
0.84
1.39
0.11
-0.08
2.34
-0.64
-0.28
0.01
-0.07
-0.05
0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
397.26

> <PUBCHEM_SHAPE_VOLUME>
119.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
