NMPC 1421-piperitenone oxide (442497)
  -OEChem-12162310423D

 26 27  0     1  0  0  0  0  0999 V2000
    1.9476   -0.8542   -0.9453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7538   -2.1113    0.2021 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0472    0.2661   -0.0582 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3006   -0.9823    0.3296 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2544    1.4675   -0.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0401    1.5378    0.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1748   -1.0341    0.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4219    0.4788    0.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8659    0.2899    0.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1892    0.3072   -0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9672    1.5890   -0.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9808   -0.9544   -0.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7546   -1.6476    1.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0283    1.4339   -1.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8316    2.3843   -0.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5598    2.4444    0.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1975    1.6615    1.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9324   -0.4653    0.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0295    1.0228   -0.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3936    1.0649    1.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0397    1.9410   -1.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9859    1.4358    0.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5530    2.3842    0.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0167   -1.5529    0.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0253   -0.7148   -0.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6319   -1.5414   -1.0614 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  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  7  1  0  0  0  0
  4 13  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  9  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
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
442497

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.3
10 -0.28
11 0.14
12 0.14
13 0.1
2 -0.57
3 -0.04
4 0.05
5 0.09
6 0.14
7 0.56
8 0.09
9 -0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
3 10 11 12 hydrophobe
7 1 3 4 5 6 7 9 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>
5

> <PUBCHEM_CONFORMER_ID>
0006C08100000002

> <PUBCHEM_MMFF94_ENERGY>
28.645

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18409166640770519245
12897270 3 18340488850723356301
13380535 76 18411696625447433774
14325111 11 18410292497342748569
15775835 57 18187366493394343861
16945 1 18336836401786686638
17844478 74 18115604758637420187
18186145 218 18341055103432983117
193761 8 17689716784596755400
20201158 50 18341612654512221550
21040471 1 18408889542054239984
21501502 16 18049443935147165629
22802520 49 17986410896306041422
23235685 24 18411694387753570368
23380061 330 18410847780731930801
23402539 116 18342161293766416614
23402655 69 18196356054020695733
23552423 10 18334861601815264255
23559900 14 18342741776736435982
241688 4 17978239261769556920
2748010 2 18338804407431044255
5084963 1 18272092716400181473
528886 8 18337667525440629313
53812653 166 18341325630469543177
63268167 104 18341335483203537465
7364860 26 18053660283183350650

> <PUBCHEM_SHAPE_MULTIPOLES>
235.22
4.59
1.84
0.73
0.19
0.12
-0.04
-0.72
-0.05
0.61
0.02
-0.18
0
0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
489.504

> <PUBCHEM_SHAPE_VOLUME>
135.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
