NMPC 1492-Spathulenol (92231)
  -OEChem-12162311063D

 40 42  0     1  0  0  0  0  0999 V2000
    1.1769   -2.2225   -1.4300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0043   -0.2948    0.6600 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3165   -0.2668   -0.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8099    0.9803    0.5954 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2948   -0.4016   -0.0939 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3444    0.5671    0.5185 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9576   -1.8106   -0.0717 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3296    2.1551   -0.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4654   -0.9662    0.5669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3461   -0.3609   -1.5675 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6740   -0.1634    0.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3208   -1.6124    0.6045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0419    2.7484    0.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2165    1.9887   -0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1720   -2.9453    0.5772 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1567    2.6047   -0.7450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9531   -0.7412    1.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2850    1.2992    1.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1775   -0.1116   -1.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1949    0.6202    1.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1147    2.9204   -0.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1843    1.9565   -1.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4330   -0.9002    1.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4160   -0.5310    0.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4681   -2.0292    0.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5538    0.1553   -2.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2974   -1.4127   -1.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2917    0.0443   -1.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4695    0.2111    0.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0135   -0.0894   -0.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0879   -2.2935    0.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2449   -1.7416    1.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1035    2.7980    1.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0323    3.7882    0.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7065   -3.8960    0.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0117   -2.7807    1.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8008   -3.0816    0.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3082   -2.2996   -1.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0824    2.1223   -1.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0243    3.6274   -1.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 38  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 17  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  8  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  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 14  1  0  0  0  0
  6 20  1  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  8 13  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 16  2  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
92231

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.68
10 0.09
13 0.14
14 -0.28
16 -0.3
17 0.1
18 0.1
2 -0.19
3 -0.19
38 0.4
39 0.15
4 -0.19
40 0.15
5 0.09
6 0.14
7 0.28
8 0.09
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
3 3 9 10 hydrophobe
5 5 6 7 11 12 rings
7 2 4 5 6 8 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
0001684700000001

> <PUBCHEM_MMFF94_ENERGY>
50.8203

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.393

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18120372313516298533
10967382 1 18265616678548195712
12382932 28 18053094026094029570
12423570 1 12561626481415232112
12524768 44 17767682754742984631
12696612 119 18339084791406817043
13140716 1 18050000292716080802
14178342 30 18268423534302913520
14251711 518 18052253994899902639
14817 1 11469168731811398806
16945 1 18335132128909820570
193761 8 18337957766298281265
19591789 44 17616262815170986874
19868273 325 18049449136352515740
20645476 183 17028539752690926180
20645477 70 18338231674254486991
21501502 16 17762610694988378930
22802520 49 17623576341253919406
2334 1 17689433115165881290
23388829 49 18342161272244204592
23419403 2 16610463349399067361
23552423 10 18410012100640193105
23559900 14 15388649444263238862
238 59 17761171752237534655
2748010 2 18052253999062838666
3060560 45 18123467451976216605
34934 24 17977096860287217681
5255222 1 17759800742473005505
7364860 26 18341900705089241088
81228 2 17762894368677095905
8272917 22 18340218496118653539

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
3.89
3.39
1.04
1.69
0.08
0.34
-0.05
0.02
-1.59
0.06
0.26
-0.21
-0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
678.633

> <PUBCHEM_SHAPE_VOLUME>
185.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
