NMPC 058-(trans)-Dehydrolinalool oxide (6432254)
  -OEChem-10072302023D

 30 30  0     1  0  0  0  0  0999 V2000
    0.4030    0.5605    0.2055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0214   -0.2729    1.3522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6435   -0.0117   -0.5964 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5338   -0.3367    0.2088 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3335   -1.4934   -0.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1767   -1.4818   -0.7414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9910    0.2830    0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7268   -0.8206    1.6473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1320   -0.3442   -0.7749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2124    1.7916    0.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7440    0.4113   -0.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7493    1.7149   -0.5555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5736    0.4493   -1.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7765   -1.9636   -1.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6653   -2.0497    0.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6182   -2.4419   -0.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5007   -1.2636   -1.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5679   -1.5173    1.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9097    0.0232    2.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8273   -1.3216    2.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1016   -0.1015   -0.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1353    0.0114   -1.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0699   -1.4377   -0.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4561    2.2521    0.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1794    1.9984    0.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1910    2.2938   -0.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6735   -0.1451   -0.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2835    0.1125    1.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6692    2.1871   -0.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8716    2.3462   -0.4858 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 28  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  2  0  0  0  0
 11 27  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6432254

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
5
2
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.56
11 -0.29
12 -0.3
2 -0.68
27 0.15
28 0.4
29 0.15
3 0.28
30 0.15
4 0.42
7 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 12 hydrophobe
1 2 acceptor
1 2 donor
3 7 9 10 hydrophobe
5 1 3 4 5 6 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
006225FE00000001

> <PUBCHEM_MMFF94_ENERGY>
30.7595

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.449

> <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 15841562863566337683
12423570 1 10949287057273145174
12932764 1 17458629943496287127
14648413 74 18122920732355936549
15775835 57 17918278631967576473
15852999 172 16226037920851281627
16945 1 18337964479468749790
170605 34 18333733554540902748
17990270 104 18265897951751244030
19837323 101 18055642964941474654
19973954 147 18268996375629229533
20511035 2 17484511248802162207
20715346 28 15285642041021541737
21028194 46 18060696195538569990
21040471 1 18059846260160271990
21061003 4 16736046260883718738
21501502 16 18268991999205072573
21524375 3 18262518229591938172
23552423 10 18198906911726374863
2748010 2 18057042411019987527
3248919 1 18339634547468644287
369184 2 17386000646477620041
5084963 1 17846495907114789263
528886 8 18201158840578697094
81228 2 17341793879176465495

> <PUBCHEM_SHAPE_MULTIPOLES>
235.22
4.45
1.65
1.17
0.8
0.34
-0.44
1.43
0.27
-0.33
0.27
-0.16
-0.29
-0.51

> <PUBCHEM_SHAPE_SELFOVERLAP>
469.121

> <PUBCHEM_SHAPE_VOLUME>
142.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
