NMPC 1200-Limonene diepoxide (232703)
  -OEChem-12162302063D

 28 30  0     1  0  0  0  0  0999 V2000
    2.2210   -0.9397    0.7561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9214   -0.1832   -1.0576 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2481    0.2042   -0.0995 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5345   -1.0570   -0.5060 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6536    0.1718   -0.2392 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0507   -1.1896   -0.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1098   -0.0115    0.0996 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4767    1.3888    0.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0493    1.0482    0.8098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0836    1.0345   -0.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981    0.4704   -0.6628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4100   -0.9369    1.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9644   -1.7211   -1.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5690    0.6852   -1.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1367   -1.8348    0.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3503   -1.7223   -1.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4307    2.1304   -0.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0019    1.8643    1.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0775    0.5335    1.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5086    1.9788    0.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9997    1.1585    0.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7161    1.9465   -0.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1247   -0.4524   -0.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5201    1.0827   -1.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2187    1.0090    0.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3111   -1.9826    0.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7692   -0.7711    2.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4428   -0.8172    1.5508 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  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
232703

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
10
24
31
47
9
34
50
32
6
14
8
16
18
37
43
1
23
36
3
22
49
52
27
4
7
25
41
58
20
54
40
17
26
38
51
56
2
45
13
57
21
15
55
42
33
39
12
35
28
30
19
53
46
29
5
11
48
44

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.3
10 -0.05
11 0.09
12 0.09
13 0.1
2 -0.3
21 0.1
22 0.1
3 -0.04
4 -0.05
5 0.09
6 0.09
7 -0.04
8 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
7 1 3 4 5 6 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
00038CFF0000000A

> <PUBCHEM_MMFF94_ENERGY>
24.4369

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18262791848629982656
10219947 1 18060421304936556790
12138202 97 17967524701419631919
124424 183 18260538996575800298
12716758 59 17385721361950041859
12897270 3 18412546509080435004
12932764 1 18342174496564378099
14325111 11 18409448089539621372
14993402 34 17704069603237804460
15775835 57 18343301474481677533
16945 1 18202566185091543626
17844478 74 18261969547282114113
18186145 218 17894915070549583902
19026448 5 16588023545821420848
20201158 50 18410854330673238179
21293036 1 18201721781820962028
23402655 69 18271232812930661181
23552423 10 18126010355803747526
25 1 18265612092024452261
2748010 2 17912362331818447032
3248919 1 17967807258416598465
369184 2 17676488328564762291
5084963 1 17275100647882800755
528886 8 18343298158603394521
63268167 104 18059857255107543331
8030462 33 18343584014478512489

> <PUBCHEM_SHAPE_MULTIPOLES>
235.22
5.19
1.34
0.99
0.02
0.04
0.1
0.51
-0.81
0.13
0.12
-0.33
-0.09
0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
489.047

> <PUBCHEM_SHAPE_VOLUME>
136.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
