NMPC 1065-gamma-Cadinene (15094)
  -OEChem-12162303043D

 39 40  0     1  0  0  0  0  0999 V2000
    0.0987   -0.2123    0.2478 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2768   -0.4468   -0.4476 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7440    1.0982   -0.2907 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1952    0.7802   -0.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0123   -1.6895    0.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1674    1.2483    0.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1996    2.2615   -0.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5435    2.0856   -0.7055 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0522   -1.3820    0.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0527    0.0816   -0.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3757   -1.2598   -0.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3169   -1.5445    1.5565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2923   -1.9176   -0.7268 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0757    3.3545    0.6831 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2701   -2.4576   -0.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0667   -0.0647    1.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0936   -0.5743   -1.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8465    1.0129   -1.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4737    0.9162    0.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1231    0.6742   -0.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3960   -2.5815   -0.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1410    1.2837    1.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6254    2.1846   -0.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2163    2.9220   -0.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4080    2.0762   -1.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6514   -2.3830    0.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9640    0.0860    0.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3620    0.2387   -1.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0572   -0.7727    1.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7548   -2.4835    1.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4282   -1.3787    2.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0843   -1.2047   -0.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6934   -2.9136   -0.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1071   -1.8755   -1.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0309    3.4993    1.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6606    4.1415    0.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7150   -3.3992   -0.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0244   -2.4592    0.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7827   -2.4407   -1.1825 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  9  1  0  0  0  0
  1 16  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  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 18  1  0  0  0  0
  4  8  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 21  1  0  0  0  0
  6 10  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  2  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  2  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 15  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 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>
15094

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
5
9
1
8
12
4
6
13
10
2
7
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 0.14
10 0.14
11 -0.28
14 -0.3
15 0.14
26 0.15
3 0.14
35 0.15
36 0.15
7 -0.28
8 0.14
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
00003AF600000003

> <PUBCHEM_MMFF94_ENERGY>
28.0579

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.24

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18050283962062461062
11578080 2 17488438902153156529
11680986 33 18339634543384926912
12138202 78 18122054566628315381
12553582 1 18339088184563518686
13140716 1 18338235968520059402
14115302 16 18043821887544728932
1420 336 18120931707310612786
14251717 144 17907852152248698071
14790565 3 17760386765102296781
14817 1 14388528925845231331
15001771 113 18409735032215649028
16945 1 18123192573752559739
193761 8 18410571760601381260
19591789 44 16971681313188856079
20201158 50 18189610729834145235
20510252 161 17839454497359537408
20645476 183 17469629324803315966
20645477 70 17760071209965845695
21061003 4 18193848251836702545
21501502 16 18409449159276621934
21524375 3 17470169150394261301
22721475 48 18262237827813368599
22802520 49 18341612560270808858
23184049 29 18337383834424454050
2334 1 18409729590402303702
23402539 116 17909813354353427749
23419403 2 17178776879617770132
23526113 38 18042952341625708571
23557571 272 18341620274369799878
23559900 14 17693934099992670686
257057 1 18339631313194967543
2748010 2 18411694396306432420
3312278 4 18409169883470918340
54173680 148 18267021639939995638
6992083 37 18129963207854324787
7364860 26 18053098716240631333
81228 2 18263363594602657488
84936 182 17410778381839367041
8809292 202 18263928726563190098
9709674 26 17983573001535397638

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
4.69
3.47
0.92
1.06
1.8
0.22
-3.7
-0.41
-0.13
0.28
-0.53
-0.14
0.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
627.533

> <PUBCHEM_SHAPE_VOLUME>
178.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
