NMPC 1018-Epoxy-β-ionone (5352481)
  -OEChem-12162302213D

 35 36  0     1  0  0  0  0  0999 V2000
    0.8438    0.8051    1.2634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6224    0.3672   -1.2327 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4638    0.0877    0.0698 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2644    1.3660    0.0207 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1260   -1.2692   -0.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7377    1.3460   -0.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5742   -1.1259   -0.6345 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3663   -0.0181    0.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5919    2.6775   -0.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9384    0.1765   -0.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1161   -2.0406    1.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3212   -2.0955   -1.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9826   -0.0687    0.4392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3760    0.0439   -0.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4860   -0.2518    0.9014 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2319    2.0990    0.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9317    1.6226   -1.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5514   -0.9034   -1.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1102   -2.0774   -0.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4137   -0.2044    1.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3998   -0.0186   -0.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4777    2.8289   -1.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3969    2.7570    0.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1930    3.5046    0.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1041    0.4642   -1.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6931   -1.5266    2.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0965   -2.1606    1.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5455   -3.0418    1.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8374   -3.0406   -1.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6765   -2.3708   -0.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2162   -1.5734   -2.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8419   -0.3533    1.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1665   -0.9836    0.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0239    0.6731    1.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1000   -0.6700    1.8348 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 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  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
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 13  2  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5352481

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.3
10 -0.19
13 -0.14
14 0.49
15 0.06
2 -0.57
25 0.15
3 0.09
32 0.15
4 -0.04
5 0.09
6 0.09
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
3 5 11 12 hydrophobe
7 1 3 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0051AC2100000001

> <PUBCHEM_MMFF94_ENERGY>
36.3351

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18412545409542349044
10980938 120 18412542106712504975
11471102 20 18411136939721768621
116883 192 17765428747448342141
12654215 9 18335692802335610605
13380536 305 18337960107255586300
14251717 144 18342453742495357871
14252887 29 18272378533341226762
14993402 34 18272934929448562398
15219456 202 18259983769268930861
15757776 16 18410290268333875674
15775835 57 18341615978906436685
16945 1 18271535255578481726
18186145 218 18200881776175002116
20279233 1 17749107790662235387
20339313 130 18341338816251139721
20511035 2 17981608487762300188
20606313 2 18410576192865017620
20645477 70 18340481184734448847
21501502 16 18120368753020104109
21524375 3 17977661236238547721
21730867 7 18408888460086504207
22289505 5 18263066744308165965
23402655 69 18343299245763130341
23557571 272 16443339863253076663
25 1 18338240469740698348
2748010 2 18124327253152778198
3060560 45 18273210889534498895
528886 8 18341890822754289986
77492 1 17489870436238181589
81228 2 17331957223205131385
81539 233 18260547852814124038
8272917 22 18201166443003256895
9999458 23 18114184184834102070

> <PUBCHEM_SHAPE_MULTIPOLES>
296.95
5.9
2.19
1.07
7.07
0.31
-0.05
0.17
-0.14
-1.49
0.12
0.26
-0.33
0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
610.251

> <PUBCHEM_SHAPE_VOLUME>
173

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
