NMPC 657-Beta-cadinene (Cadina-3,9-diene) (10657)
  -OEChem-12012306583D

 39 40  0     1  0  0  0  0  0999 V2000
   -0.0605   -0.2728    0.0934 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3936   -0.2752   -0.4254 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7799    1.0417   -0.3136 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8846   -1.4842   -0.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1582    0.9128    0.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436   -1.5747   -0.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1521    1.0907    0.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0663    2.2818   -0.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3872    2.1975    0.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3569   -1.3662   -0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9112   -0.2017    0.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5355   -1.5442   -0.7495 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2328   -1.8035    1.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6083    3.6222   -0.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1638   -2.6242   -0.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0442   -0.2943    1.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3607   -0.1408   -1.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9648    1.0070   -1.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5067   -2.3908    0.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7646   -1.6175   -1.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0828    1.0831   -0.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4404    0.7530    1.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6115   -2.4185   -0.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7678    1.8756   -0.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0343    1.3495    1.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9625    3.1036    0.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9699   -0.1596    0.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2086   -0.8412   -0.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0003   -2.5340   -0.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4887   -1.2842   -1.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9000   -1.1064    1.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6565   -2.7998    1.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2613   -1.7993    1.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1530    3.7088   -1.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1091    4.4490   -0.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3127    3.7587    0.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2233   -2.4603    0.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7913   -3.3875    0.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0954   -3.0148   -1.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 16  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 17  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 18  1  0  0  0  0
  4 10  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  9  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 23  1  0  0  0  0
  7 11  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  2  0  0  0  0
  8 14  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10657

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
10 -0.28
11 -0.29
14 0.14
15 0.14
26 0.15
27 0.15
3 0.14
4 0.14
5 0.14
7 0.14
8 -0.28
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
000029A100000001

> <PUBCHEM_MMFF94_ENERGY>
24.3805

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.241

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17689996060613423293
10967382 1 17979074117238201183
11578080 2 17460009848170163404
11680986 33 18341045315513634849
12553582 1 18409448046717146635
13140716 1 18411417289279891467
13538477 17 17756146683561740922
14178342 30 18197493137431507417
14790565 3 17836383552883531528
14817 1 13737983659750938253
15375462 189 18187373077626928634
15442244 35 18341337759979224867
15490181 8 17473265856200808852
16752209 62 17976533906043980255
16945 1 18194679263541809894
17990270 104 18267021833049844251
193761 8 18411136909599410460
19591789 44 16609143252524603062
19868273 325 18338520741931387382
20510252 161 17839179610873091360
20559304 39 18195809802166293531
20645476 183 17468496823573742342
20645477 70 18050559948678369695
20871998 184 18126287428380691246
20871998 22 18412545439786624038
21501502 16 18411986887668470381
21524375 3 17328577835393923700
22445834 79 18196660807276518891
2255824 54 17833553774940667781
23184049 29 18409722941750731522
2334 1 18339078293237427111
23388829 49 17911789486234054055
23402539 116 18127681639833021669
23419403 2 17394958470640854380
23526114 1 18339082695473365110
23530152 11 16969425695075443741
23552423 10 18122345941599549831
23557571 272 17985835826809453238
23598294 1 17975980856127346138
241688 4 18410294696339689089
257057 1 18337940247120879915
2748010 2 18412537725851098893
33824 294 17761208121984147259
34934 24 18410569599995266125
352729 6 17328866491576935368
43471831 8 17978506760812137392
54173680 148 18267023851763711638
6992083 37 18199487514174484083
7364860 26 18126006202512077062
7832392 63 18412549829501481609
81228 2 18196080050008815337

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
4.69
3.65
0.84
0.01
2.39
-0.14
-3.82
0.09
0.65
0.1
-0.38
-0.29
-0.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
628.657

> <PUBCHEM_SHAPE_VOLUME>
177.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
