NMPC 415-4-hydroxy-4a, 5-dimethyl-3-methylene-3a, 4, 4a, 5, 6, 7, 9, 9a-octahydronaphtho [2,3-b]furan-2(3H)-one (3835804)
  -OEChem-11112300363D

 38 40  0     1  0  0  0  0  0999 V2000
    1.8477    1.5767   -0.2691 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2224   -2.4509    0.1583 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5908    0.8894   -1.6140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2185   -0.5132    0.4530 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1951   -1.0254    0.0382 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3321   -1.0792   -0.5231 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3570   -0.4295    0.8611 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2024    1.0166    0.4745 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3013    1.0851    0.9686 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0755    1.6814    1.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6324   -0.2629   -0.3984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5605   -1.0050    1.8874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4088    1.2128   -0.7202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1731    1.7652   -0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6452   -0.5270    0.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9272   -1.1463   -2.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8001    0.6990   -0.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5710   -1.4869    0.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3663   -0.7906   -1.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5649   -2.1112   -0.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4278   -0.9033    1.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9736    1.4412    1.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0460    2.7555    1.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2969    1.5873    2.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0335   -0.3568    0.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4065   -0.6678   -1.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6689   -2.0949    1.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7864   -0.7377    2.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4979   -0.5719    2.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2785    1.7835   -0.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3444    1.3638   -1.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1081    2.8496   -0.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5244   -0.1956   -2.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1753   -1.9237   -2.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7878   -1.4073   -2.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0592   -2.7656   -0.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4341   -2.3611    0.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4815   -1.4265   -0.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 17  1  0  0  0  0
  2  5  1  0  0  0  0
  2 36  1  0  0  0  0
  3 17  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  6 11  1  0  0  0  0
  6 16  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  2  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3835804

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
22
30
19
23
11
3
4
24
32
29
28
27
16
13
6
7
17
18
10
26
20
9
21
12
15
8
31
2
25
14

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.43
10 0.14
13 0.14
14 -0.29
15 -0.12
17 0.71
18 -0.3
2 -0.68
3 -0.57
32 0.15
36 0.4
37 0.15
38 0.15
4 0.14
5 0.28
7 0.14
8 -0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 2 donor
1 3 acceptor
5 1 7 9 15 17 rings
6 4 5 7 8 9 10 rings
6 4 6 8 11 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

> <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>
003A879C00000001

> <PUBCHEM_MMFF94_ENERGY>
45.3922

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.652

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18267289950720670427
10863032 1 18041286529500021669
10948715 1 17749672883398187917
11206711 2 18413107285838439821
12011746 2 8214138590395536747
12173636 292 17822012016789811341
12202030 40 15122934231510493695
12491281 212 17749394766816968389
12592029 89 18131078091381114439
12808571 1 18186798071842322579
13221675 6 18341886368957665035
13299463 15 18272647961140127753
13693222 15 11815895656470499854
13764800 53 17677056849059092297
14115302 16 18341045207823032292
144361 1 18341894052353509905
14787075 74 12324831006314135229
15775835 57 18342739632534892421
16752209 62 17845363359089364665
16945 1 18192717958457981984
18186145 218 18189601783369671581
19786989 88 17167856474116535370
19862831 5 18408609153957443390
19868273 293 18343019999330887047
20645476 183 18261119603108185574
22802520 49 18335142032972744313
2334 1 18269827769486115393
23402539 116 18271514360810577940
23419403 2 12040547013369734921
23493267 7 17676772066820426888
23557571 272 17202469151730329538
23559900 14 18059847330450998386
25 1 18115866309002362081
2748010 2 17114937250007169736
296302 2 16128360597747570016
3082319 5 18335140890659091044
5262128 65 17631469976011973876
549884 4 18343576369515983353
81228 2 14836137545618228067
9981440 41 17903064870422012320

> <PUBCHEM_SHAPE_MULTIPOLES>
352.82
5.67
2.02
1.45
1.36
0.05
0.09
-0.02
2.11
-0.08
-0.05
-0.17
0.15
-0.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
756.983

> <PUBCHEM_SHAPE_VOLUME>
194.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
