NMPC 1159-Isolongifolene, 9,10-dehydro- (583109)
  -OEChem-12162301533D

 37 39  0     1  0  0  0  0  0999 V2000
    0.3859    0.5438    0.0162 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7506    1.1660   -0.3450 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8969   -0.3884   -0.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3901    1.3411   -1.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4587   -0.7358    0.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0110    1.3307    1.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4307    1.8029    1.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9019    0.2589   -0.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8901   -0.8391    0.8310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3291   -0.9975   -1.5946 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0674   -1.9136    0.4461 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3279   -1.0141    0.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1907    0.0203   -1.7403 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7954    1.4241    0.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4661   -1.9994    0.7932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5854    1.6534   -0.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3655    0.9128   -2.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0737    2.3890   -1.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6382    2.2136    1.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    0.7147    2.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1261    1.5291    1.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4490    2.8968    0.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568   -1.9221    0.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5376   -0.6206    1.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8606   -0.3493    0.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6191   -0.7982   -2.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4233   -2.0875   -1.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3029   -0.6004   -1.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5369   -2.8099    0.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3793   -1.1448    0.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2335   -0.2788   -1.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5569   -0.7705   -2.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0238    0.9303   -2.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8417    1.2625   -0.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4761    2.3703   -0.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7844    1.5406    1.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8098   -2.9020    1.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2 16  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  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 15  1  0  0  0  0
 11 29  1  0  0  0  0
 12 15  2  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
M  END
> <PUBCHEM_COMPOUND_CID>
583109

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 0.14
11 -0.15
12 -0.29
15 -0.15
29 0.15
3 0.14
30 0.15
37 0.15
5 -0.28
8 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
3 3 9 10 hydrophobe
3 8 13 14 hydrophobe
6 1 5 8 11 12 15 rings
7 1 2 3 4 5 6 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
0008E5C500000001

> <PUBCHEM_MMFF94_ENERGY>
62.8175

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.343

> <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 18268166381778415823
10863032 1 18186520969179275029
12423570 1 16181941895466342877
13024252 1 13262673789604673437
13299463 15 18262221275220491101
13538477 17 18198350554473899825
13571099 52 15141223456255462572
13898156 1 18198626518928188458
144361 1 17754709681476691823
14614273 12 18260820475758021997
14617773 55 18272929388745597723
14761567 1 18335136552526064998
15001771 113 18266460893077911522
15775835 57 18263092019794699764
15852999 172 17605247727163457659
16945 1 18262517125204730436
20511035 2 17323805465334876236
20525323 117 18341605997333907890
21501502 16 18189618250405912905
22344851 262 17752196189342682188
23236772 104 18271254901187594649
2334 1 18408038498627003640
23402539 116 18270956964070606924
23419403 2 16172759899289620187
23552423 10 18115306665904954170
23559900 14 18198354966513245062
2748010 2 18261388918953249446
353137 74 18337672017886704512
369184 2 18341327820897491616
430814 3 17686950112952179100
5084963 1 17821451227094202466
528886 8 18040992942921342573
53812653 217 18130510730221655269
54276843 12 18124063292667611405
568465 68 17901688255708773427
63268167 104 17973442105385613786
8030462 33 18335702719420202918

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
3.74
2.06
1.38
0.2
0.19
0.4
0.27
0.32
0.12
-0.54
-0.12
-0.06
-0.4

> <PUBCHEM_SHAPE_SELFOVERLAP>
672.09

> <PUBCHEM_SHAPE_VOLUME>
168.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
