NMPC 608-Atractylone (3080635)
  -OEChem-12012306273D

 36 38  0     1  0  0  0  0  0999 V2000
    2.7095   -1.5543    0.2108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9826   -0.9432   -0.2260 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8910    0.5174    0.3855 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2532   -1.6534    0.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2644   -1.7963    0.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3954    1.2751   -0.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1982    1.2769    0.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5361   -0.8429    0.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0500   -0.9002   -1.7740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4155    0.5580    0.7189 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5893    0.3974    0.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4903   -0.9705    0.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9733    0.6832    0.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3220    2.4808   -0.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6120   -0.5350    0.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6144    2.0070   -0.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7898    0.3909    1.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1317   -1.8441    1.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3714   -2.6354   -0.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623   -2.6849   -0.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1483   -2.1461    1.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5346    2.1708    0.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3055    1.6035   -1.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3702   -1.3685    0.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7840   -0.7775   -0.9409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2041   -1.9054   -2.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8688   -0.2712   -2.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1264   -0.5132   -2.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3345    0.4891    1.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3366    1.1147    0.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4739    3.0307   -0.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2925    2.9564   -0.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6496   -0.8332    0.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7051    1.9235   -0.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2798    2.5356   -0.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3603    2.6180    0.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 17  1  0  0  0  0
  4  8  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5 12  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 11  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  2  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3080635

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.28
10 0.14
11 -0.18
12 -0.04
13 -0.18
14 -0.3
15 -0.01
16 0.18
3 0.14
31 0.15
32 0.15
33 0.15
5 0.18
6 0.18
7 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
5 1 11 12 13 15 rings
6 2 3 4 7 8 10 rings
6 2 3 5 6 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
002F01BB00000001

> <PUBCHEM_MMFF94_ENERGY>
31.38

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.406

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 16248848716306050298
10608611 8 18410009905743275160
10922523 26 18201721713106877038
10967382 1 18265898140634904992
11132069 177 18412824685543192675
11715629 250 18200588206992353032
12173636 292 18408884057270259524
12251169 10 18336827498525255994
13140716 1 18338513037055483720
13221675 6 18340769329172767106
13675066 3 18201431455259734130
14144814 61 18410012143347065162
14223421 5 18409171012646416498
14325111 11 18410576167068911520
14787075 74 17536600960192744339
15196674 1 18410857672379191273
15309172 13 17489875933780684671
15375462 6 18409168817939305189
15442244 35 18265331712148299210
15536298 74 18342460352776943848
15775835 57 18272094919507544177
16945 1 18410014291084069963
17804303 29 18265621983196991406
17844478 74 18260834803932133313
18186145 218 18272377425529697832
19422 9 18342178873004365874
200 152 18202271507976117959
20510252 161 18342460348118304921
21267235 1 18410584980352553802
21501502 16 18411418410092165218
22854114 111 18410013243196471920
2334 1 18411134757815039704
23402539 116 18268982257897699910
23463225 33 18409167679925835666
23559900 14 18200028431526178674
238 59 16961501008147848301
2748010 2 18339362967890842398
335352 9 18049724010101662182
474 4 17605279690927551940
5104073 3 18410295821620913513
528886 8 18410569608711859970
69090 78 18201996621041519247
7097593 13 17753598058168274994
7364860 26 18343024372346195846
84936 31 15983421720701542463
90525 40 18131347488313618647
9709674 26 18411705369858702974

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
6.18
2.26
0.88
2.17
0.66
-0.33
1.19
0.76
-0.28
-0.1
-0.37
-0.15
-0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
693.444

> <PUBCHEM_SHAPE_VOLUME>
179.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
