NMPC 682-b-longipinene (25203064)
  -OEChem-12012308283D

 39 41  0     1  0  0  0  0  0999 V2000
   -0.5067   -1.1522   -0.0329 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3872    0.7843    0.2903 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2706   -0.2855    1.2440 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6260    0.2257   -0.7825 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8974    0.7987   -0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5376   -2.1760   -0.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6118    0.1885    1.8423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0048    0.7943   -0.5906 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3758   -0.4553   -0.7954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4056    1.0576    0.8412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8019   -1.9788   -0.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9786   -1.7866   -0.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1756    2.0252   -0.9339 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6845    0.9871    1.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8093    0.9729   -1.6449 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1454    1.8055    0.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3713   -0.7315    2.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2809    0.2394   -1.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4325   -2.3752   -1.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3748   -3.1371    0.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4108    0.7921    2.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2079   -0.6605    2.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4718   -0.4246   -0.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0190   -0.4327   -1.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2025    2.1141    1.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4804    0.9078    0.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7264   -1.4456    0.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7429   -2.7913    0.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9620   -2.4384   -1.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1668   -1.7901    0.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6259   -2.5683   -0.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8932    2.9592   -0.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6035    1.9723   -1.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2380    2.0943   -1.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3747    1.9029    1.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7608    1.0610    1.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5291    0.1603    1.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4852    0.7419   -2.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8160    1.3567   -1.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  1 11  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 16  1  0  0  0  0
  3  7  1  0  0  0  0
  3 17  1  0  0  0  0
  4  8  1  0  0  0  0
  4 18  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 12  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 10  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  2  0  0  0  0
  9 12  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 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
 14 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>
25203064

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
10 0.14
15 -0.3
38 0.15
39 0.15
4 0.12
8 -0.25

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
0180917800000001

> <PUBCHEM_MMFF94_ENERGY>
58.7573

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.457

> <PUBCHEM_SHAPE_FINGERPRINT>
12138202 97 17967812726063122679
12423570 1 11823158038046091387
12524768 44 18113625594241116964
13024252 1 15648442558320692713
13299463 15 18127410270265537815
13380535 239 18268160926974998631
13380536 237 18411127052395992219
13571099 52 18042104531865357532
14181834 199 18199735960852863686
144361 1 18333729143266650286
14614273 12 18194120956495469492
14761567 1 18060413659594108971
14817 1 16188961417836341187
15557651 10 17242449417445757559
15852999 172 18198034006862678738
15881359 60 18188492500833488203
16945 1 18338239236958399390
18186145 218 18270677563410229957
20082192 1 18335988669958681152
20511035 2 18343582932479251806
20653085 51 18260264135996555029
21296965 12 18113899424233998005
21501502 16 18410581716114001318
21947302 44 18261386685528077085
22344851 262 18192403403637843740
2334 1 18340772657973050574
23559900 14 18129685070963956972
25 1 17465663386399006917
2748010 2 18340774822626050846
3060560 45 17901918899979449629
369184 2 17489314121640032576
5084963 1 18269002040801752262
528886 8 18268995288833503707
63268167 104 18056200176454604386
68419 9 16988004864788888977
77492 1 17416963924607761925
8030462 33 17775570857377381460
81228 2 17764594613254569922

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
3.94
2.12
1.47
0.22
0.83
-0.29
-1.36
0.44
0.53
0.43
-0.55
-0.44
0.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
654.117

> <PUBCHEM_SHAPE_VOLUME>
175

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
