NMPC 464-6-Cadinene (441005)
  -OEChem-11112300533D

 39 40  0     1  0  0  0  0  0999 V2000
   -1.3612   -0.2038    0.3635 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0350   -0.3346   -0.4341 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9938    1.1651    0.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8290    0.9308   -0.3729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3730   -1.3010    0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0643    2.2884    0.5401 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3702    2.1108    0.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2325    0.6923   -0.8816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7491   -1.5605    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9344   -0.3605   -0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0781   -1.5777    0.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6170   -1.1773    0.8801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7370   -1.2263   -1.4709 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1944    3.3612    0.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7935   -2.8067    0.6983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1331   -0.2765    1.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2460   -0.4692   -1.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9400    1.3017    0.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1954    1.3140   -0.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9421   -2.2874    0.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0838    2.3664    1.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4568    3.2341    0.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1689    0.3388   -1.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8469    1.5943   -0.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1977   -2.4853    0.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2184    0.0722    0.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8608   -0.6554   -0.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2663   -0.3474    0.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2223   -2.0872    0.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3571   -1.0641    1.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2290   -0.2941   -1.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4599   -2.0213   -1.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8933   -1.4083   -2.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0074    3.8092    1.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9204    4.0930   -0.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2710    3.1923    0.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3096   -2.6014    1.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5344   -3.1269   -0.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1088   -3.6441    0.8688 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  5  1  0  0  0  0
  1 16  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 17  1  0  0  0  0
  3  6  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  2  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 15  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>
441005

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
10 0.14
11 -0.28
14 0.14
15 0.14
2 0.28
25 0.15
4 -0.28
6 0.14
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 6 7 rings
6 2 4 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
0006BAAD00000001

> <PUBCHEM_MMFF94_ENERGY>
23.8711

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.249

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18194687192040849848
11321824 6 18200586991321286871
11578080 2 17488155237091563817
12382932 28 18196655098969525040
12423570 1 17559697168069406869
12553582 1 18412545418138084623
13140716 1 17978230791941198490
13538477 17 18046919177588186702
14817 1 11662002270812525527
15001771 113 18262524663151987662
15042514 8 17905331723737048635
15076042 46 17835242246959704696
15375462 189 18339090370875517083
15490181 8 16972520820365817749
16945 1 18338232798723242887
17804303 29 17765151666587204346
193761 8 18411703183836465361
20510252 161 17334768687480850088
20559304 39 18409454712490078442
20645477 70 18127976523740231375
20871998 184 18056196865061342519
21501502 16 18336834078193496789
21524375 3 17407957051512436516
21650355 55 18120642536000285026
21731228 192 17045140793163310360
22112679 90 18270410381794347874
22445834 79 18339934795831925331
2255824 54 18123756610390709885
2334 1 18410295774508316446
23388829 49 18342450482435760468
23419403 2 17105310751234362908
23552423 10 18267306606698757229
23598291 2 17843691195187387703
23598294 1 18268438927407575714
257057 1 18338221674784326518
2748010 2 18341047406861910916
34934 24 18339360768846780033
53812654 25 18197496225380740677
54173680 148 17977105660849481762
58807428 26 17908694382482242736
6338986 31 18269536317411262775
7364860 26 18268994356836201904
81228 2 17978222760204551274

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
4.73
3.37
0.96
1.53
1.76
0.18
-3.24
-0.28
-1.66
-0.71
0.39
-0.23
-0.62

> <PUBCHEM_SHAPE_SELFOVERLAP>
629.555

> <PUBCHEM_SHAPE_VOLUME>
177.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
